High-order moments of spin-orbit energy in a multielectron configuration

NASA Astrophysics Data System (ADS)

Na, Xieyu; Poirier, M.

2016-07-01

In order to analyze the energy-level distribution in complex ions such as those found in warm dense plasmas, this paper provides values for high-order moments of the spin-orbit energy in a multielectron configuration. Using second-quantization results and standard angular algebra or fully analytical expressions, explicit values are given for moments up to 10th order for the spin-orbit energy. Two analytical methods are proposed, using the uncoupled or coupled orbital and spin angular momenta. The case of multiple open subshells is considered with the help of cumulants. The proposed expressions for spin-orbit energy moments are compared to numerical computations from Cowan's code and agree with them. The convergence of the Gram-Charlier expansion involving these spin-orbit moments is analyzed. While a spectrum with infinitely thin components cannot be adequately represented by such an expansion, a suitable convolution procedure ensures the convergence of the Gram-Charlier series provided high-order terms are accounted for. A corrected analytical formula for the third-order moment involving both spin-orbit and electron-electron interactions turns out to be in fair agreement with Cowan's numerical computations.

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

Insights from Smart Meters: The Potential for Peak-Hour Savings from Behavior-Based Programs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Todd, Annika; Perry, Michael; Smith, Brian

The rollout of smart meters in the last several years has opened up new forms of previously unavailable energy data. Many utilities are now able in real-time to capture granular, household level interval usage data at very high-frequency levels for a large proportion of their residential and small commercial customer population. This can be linked to other time and locationspecific information, providing vast, constantly growing streams of rich data (sometimes referred to by the recently popular buzz word, “big data”). Within the energy industry there is increasing interest in tapping into the opportunities that these data can provide. What canmore » we do with all of these data? The richness and granularity of these data enable many types of creative and cutting-edge analytics. Technically sophisticated and rigorous statistical techniques can be used to pull interesting insights out of this highfrequency, human-focused data. We at LBNL are calling this “behavior analytics”. This kind of analytics has the potential to provide tremendous value to a wide range of energy programs. For example, highly disaggregated and heterogeneous information about actual energy use would allow energy efficiency (EE) and/or demand response (DR) program implementers to target specific programs to specific households; would enable evaluation, measurement and verification (EM&V) of energy efficiency programs to be performed on a much shorter time horizon than was previously possible; and would provide better insights in to the energy and peak hour savings associated with specifics types of EE and DR programs (e.g., behavior-based (BB) programs). In this series, “Insights from Smart Meters”, we will present concrete, illustrative examples of the type of value that insights from behavior analytics of these data can provide (as well as pointing out its limitations). We will supply several types of key findings, including: • Novel results, which answer questions the industry previously was unable to answer; • Proof-of-concept analytics tools that can be adapted and used by others; and • Guidelines and protocols that summarize analytical best practices. This report focuses on one example of the kind of value that analysis of this data can provide: insights into whether behavior-based (BB) efficiency programs have the potential to provide peak-hour energy savings.« less

Consumption Behavior Analytics-Aided Energy Forecasting and Dispatch

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yingchen; Yang, Rui; Jiang, Huaiguang

For decades, electricity customers have been treated as mere recipients of electricity in vertically integrated power systems. However, as customers have widely adopted distributed energy resources and other forms of customer participation in active dispatch (such as demand response) have taken shape, the value of mining knowledge from customer behavior patterns and using it for power system operation is increasing. Further, the variability of renewable energy resources has been considered a liability to the grid. However, electricity consumption has shown the same level of variability and uncertainty, and this is sometimes overlooked. This article investigates data analytics and forecasting methodsmore » to identify correlations between electricity consumption behavior and distributed photovoltaic (PV) output. The forecasting results feed into a predictive energy management system that optimizes energy consumption in the near future to balance customer demand and power system needs.« less

The Helium Atom and Isoelectronic Ions in Two Dimensions

ERIC Educational Resources Information Center

Patil, S. H.

2008-01-01

The energy levels of the helium atom and isoelectronic ions in two dimensions are considered. The difficulties encountered in the analytical evaluation of the perturbative and variational expressions for the ground state, promote an interesting factorization of the inter-electronic interaction, leading to simple expressions for the energy. This…

Highly excited bound-state resonances of short-range inverse power-law potentials

NASA Astrophysics Data System (ADS)

Hod, Shahar

2017-11-01

We study analytically the radial Schrödinger equation with long-range attractive potentials whose asymptotic behaviors are dominated by inverse power-law tails of the form V(r)=-β _n r^{-n} with n>2. In particular, assuming that the effective radial potential is characterized by a short-range infinitely repulsive core of radius R, we derive a compact analytical formula for the threshold energy E^{ {max}}_l=E^{ {max}}_l(n,β _n,R), which characterizes the most weakly bound-state resonance (the most excited energy level) of the quantum system.

Relativistic excited state binding energies and RMS radii of Λ-hypernuclei

NASA Astrophysics Data System (ADS)

Nejad, S. Mohammad Moosavi; Armat, A.

2018-02-01

Using an analytical solution for the relativistic equation of single Λ-hypernuclei in the presence of Woods-Saxon (WS) potential we present, for the first time, an analytical form for the excited state binding energies of 1p, 1d, 1f and 1g shells of a number of hypernuclei. Based on phenomenological analysis of the Λ binding energies in a set of Λ-hypernuclei, the WS potential parameters are obtained phenomenologically for the set of Λ-hypernuclei. Systematic study of the energy levels of single Λ-hypernuclei enables us to extract more detailed information about the Λ-nucleon interaction. We also study the root mean square (RMS) radii of the Λ orbits in the hypernuclear ground states. Our results are presented for several hypernuclei and it is shown that our results for the binding energies are in good agreement with experimental data.

Urban sustainable energy development: A case study of the city of Philadelphia

NASA Astrophysics Data System (ADS)

Argyriou, Iraklis

This study explores the role of cities in sustainable energy development through a governance-informed analysis. Despite the leading position of municipalities in energy sustainability, cities have been mostly conceptualized as sites where energy development is shaped by external policy scales, i.e. the national level. A growing body of research, however, critiques this analytical perspective, and seeks to better understand the type of factors and dynamics that influence energy sustainability within a multi-level policy context for urban energy. Given that particular circumstances are applicable across cities, a context-specific analysis can provide insight regarding how sustainable energy development takes place in urban areas. In applying such an analytical perspective on urban energy sustainability, this study undertakes a qualitative case study analysis for the city of Philadelphia, Pennsylvania, by looking at four key local policy initiatives relevant to building energy efficiency and solar electricity development at the municipal government and city-wide level. The evaluation of the initiatives suggests that renewable electricity use has increased substantially in the city over the last years but the installed capacity of local renewable electricity systems, including solar photovoltaics, is low. On the other hand, although the city has made little progress in meeting its building energy efficiency targets, more comprehensive action is taken in this area. The study finds that the above outcomes have been shaped mainly by four factors. The first is the city government's incremental policy approach aiming to develop a facilitative context for local action. The second is the role that a diverse set of stakeholders have in local sustainable energy development. The third is the constraints that systemic policy barriers create for solar power development. The fourth is the ways through which the relevant multi-level policy environment structures the city's possibilities on sustainable energy. In this context, the study identifies four areas of policy recommendation that could enhance Philadelphia's prospects for energy sustainability: integrated municipal energy planning; stable financing for market development; enhanced actor interactions; and multi-level policymaking that facilitates local action. These policy directions could be of interest to a broader body of metropolitan cities regarding their efforts in sustainable energy development.

Shell Corrections Stabilizing Superheavy Nuclei and Semi-spheroidal Atomic Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poenaru, Dorin N.

2008-01-24

The macroscopic-microscopic method is used to illustrate the shell effect stabilizing superheavy nuclei and to study the stability of semi-spheroidal clusters deposited on planar surfaces. The alpha decay of superheavy nuclei is calculated using three models: the analytical superasymmetric fission model; the universal curve, and the semiempirical formula taking into account the shell effects. Analytical relationships are obtained for the energy levels of the new semi-spheroidal harmonic oscillator (SSHO) single-particle model and for the surface and curvature energies of the semi-spheroidal clusters. The maximum degeneracy of the SSHO is reached at a super-deformed prolate shape for which the minimum ofmore » the liquid drop model energy is also attained.« less

Analytical ground state for the Jaynes-Cummings model with ultrastrong coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang Yuanwei; Institute of Theoretical Physics, Shanxi University, Taiyuan 030006; Chen Gang

2011-06-15

We present a generalized variational method to analytically obtain the ground-state properties of the Jaynes-Cummings model with the ultrastrong coupling. An explicit expression for the ground-state energy, which agrees well with the numerical simulation in a wide range of the experimental parameters, is given. In particular, the introduced method can successfully solve this Jaynes-Cummings model with the positive detuning (the atomic resonant level is larger than the photon frequency), which cannot be treated in the adiabatical approximation and the generalized rotating-wave approximation. Finally, we also demonstrate analytically how to control the mean photon number by means of the current experimentalmore » parameters including the photon frequency, the coupling strength, and especially the atomic resonant level.« less

A free energy-based surface tension force model for simulation of multiphase flows by level-set method

NASA Astrophysics Data System (ADS)

Yuan, H. Z.; Chen, Z.; Shu, C.; Wang, Y.; Niu, X. D.; Shu, S.

2017-09-01

In this paper, a free energy-based surface tension force (FESF) model is presented for accurately resolving the surface tension force in numerical simulation of multiphase flows by the level set method. By using the analytical form of order parameter along the normal direction to the interface in the phase-field method and the free energy principle, FESF model offers an explicit and analytical formulation for the surface tension force. The only variable in this formulation is the normal distance to the interface, which can be substituted by the distance function solved by the level set method. On one hand, as compared to conventional continuum surface force (CSF) model in the level set method, FESF model introduces no regularized delta function, due to which it suffers less from numerical diffusions and performs better in mass conservation. On the other hand, as compared to the phase field surface tension force (PFSF) model, the evaluation of surface tension force in FESF model is based on an analytical approach rather than numerical approximations of spatial derivatives. Therefore, better numerical stability and higher accuracy can be expected. Various numerical examples are tested to validate the robustness of the proposed FESF model. It turns out that FESF model performs better than CSF model and PFSF model in terms of accuracy, stability, convergence speed and mass conservation. It is also shown in numerical tests that FESF model can effectively simulate problems with high density/viscosity ratio, high Reynolds number and severe topological interfacial changes.

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

PubMed

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

2016-01-15

The analytic potential energy functions (APEFs) of the X(1)Σ(+), 2(1)Σ(+), a(3)Σ(+), and 2(3)Σ(+) states of the LiRb molecule are obtained using Morse long-range potential energy function with damping function and nonlinear least-squares method. These calculations were based on the potential energy curves (PECs) calculated using the multi-reference configuration interaction (MRCI) method. The reliability of the APEFs is confirmed using the curves of their first and second derivatives. By using the obtained APEFs, the rotational and vibrational energy levels of the states are determined by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters, which are deduced using Dunham expansion, and the obtained rotational and vibrational levels are compared with the reported theoretical and experimental values. The correlation effect of the electrons of the inner shell remarkably improves the results compared with the experimental spectroscopic parameters. For the first time, the APEFs for the dipole moments and transition dipole moments of the states have been determined based on the curves obtained from the MRCI calculations. Copyright © 2015 Elsevier B.V. All rights reserved.

Integration of supercapacitive storage in renewable energy system to compare the response of two level and five level inverter with RL type load

NASA Astrophysics Data System (ADS)

Jana, Suman; Biswas, Pabitra Kumar; Das, Upama

2018-04-01

The analytical and simulation-based study in this presented paper shows a comparative report between two level inverter and five-level inverter with the integration of Supercapacitive storage in Renewable Energy system. Sometime dependent numerical models are used to measure the voltage and current response of two level and five level inverter in MATLAB Simulink based environment. In this study supercapacitive sources, which are fed by solar cells are used as input sources to experiment the response of multilevel inverter with integration of su-percapacitor as a storage device of Renewable Energy System. The RL load is used to compute the time response in MATLABSimulink based environment. With the simulation results a comparative study has been made of two different level types of inverters. Two basic types of inverter are discussed in the study with reference to their electrical behavior. It is also simulated that multilevel inverter can convert stored energy within supercapacitor which is extracted from Renewable Energy System.

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.

PubMed

Nagata, Takeshi; Fedorov, Dmitri G; Li, Hui; Kitaura, Kazuo

2012-05-28

A new energy expression is proposed for the fragment molecular orbital method interfaced with the polarizable continuum model (FMO/PCM). The solvation free energy is shown to be more accurate on a set of representative polypeptides with neutral and charged residues, in comparison to the original formulation at the same level of the many-body expansion of the electrostatic potential determining the apparent surface charges. The analytic first derivative of the energy with respect to nuclear coordinates is formulated at the second-order Møller-Plesset (MP2) perturbation theory level combined with PCM, for which we derived coupled perturbed Hartree-Fock equations. The accuracy of the analytic gradient is demonstrated on test calculations in comparison to numeric gradient. Geometry optimization of the small Trp-cage protein (PDB: 1L2Y) is performed with FMO/PCM/6-31(+)G(d) at the MP2 and restricted Hartree-Fock with empirical dispersion (RHF/D). The root mean square deviations between the FMO optimized and NMR experimental structure are found to be 0.414 and 0.426 Å for RHF/D and MP2, respectively. The details of the hydrogen bond network in the Trp-cage protein are revealed.

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Nagata, Takeshi; Fedorov, Dmitri G.; Li, Hui; Kitaura, Kazuo

2012-05-01

A new energy expression is proposed for the fragment molecular orbital method interfaced with the polarizable continuum model (FMO/PCM). The solvation free energy is shown to be more accurate on a set of representative polypeptides with neutral and charged residues, in comparison to the original formulation at the same level of the many-body expansion of the electrostatic potential determining the apparent surface charges. The analytic first derivative of the energy with respect to nuclear coordinates is formulated at the second-order Møller-Plesset (MP2) perturbation theory level combined with PCM, for which we derived coupled perturbed Hartree-Fock equations. The accuracy of the analytic gradient is demonstrated on test calculations in comparison to numeric gradient. Geometry optimization of the small Trp-cage protein (PDB: 1L2Y) is performed with FMO/PCM/6-31(+)G(d) at the MP2 and restricted Hartree-Fock with empirical dispersion (RHF/D). The root mean square deviations between the FMO optimized and NMR experimental structure are found to be 0.414 and 0.426 Å for RHF/D and MP2, respectively. The details of the hydrogen bond network in the Trp-cage protein are revealed.

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.

Stimulated neutrino transformation with sinusoidal density profiles

DOE PAGES

Kneller, J. P.; McLaughlin, G. C.; Patton, K. M.

2013-03-28

Large amplitude oscillations between the states of a quantum system can be stimulated by sinusoidal external potentials with frequencies that are similar to the energy level splitting of the states or a fraction thereof. Situations where the applied frequency is equal to an integer fraction of the energy level splittings are known as parametric resonances. We investigate this effect for neutrinos both analytically and numerically for the case of arbitrary numbers of neutrino flavors. We look for environments where the effect may be observed and find that supernovae are the one realistic possibility due to the necessity of both largemore » densities and large amplitude fluctuations. In conclusion, the comparison of numerical and analytical results of neutrino propagation through a model supernova reveals that it is possible to predict the locations and strengths of the stimulated transitions that occur.« less

The interaction of MnH(X 7Σ+) with He: Ab initio potential energy surface and bound states

NASA Astrophysics Data System (ADS)

Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

2010-06-01

The potential energy surface of the ground state of the He-MnH(X Σ7+) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the H3e-MnH and H4e-MnH complexes.

The interaction of MnH(X 7Sigma+) with He: ab initio potential energy surface and bound states.

PubMed

Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

2010-06-07

The potential energy surface of the ground state of the He-MnH(X (7)Sigma(+)) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the (3)He-MnH and (4)He-MnH complexes.

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives.

PubMed

Cammi, R

2009-10-28

We present a general formulation of the coupled-cluster (CC) theory for a molecular solute described within the framework of the polarizable continuum model (PCM). The PCM-CC theory is derived in its complete form, called PTDE scheme, in which the correlated electronic density is used to have a self-consistent reaction field, and in an approximate form, called PTE scheme, in which the PCM-CC equations are solved assuming the fixed Hartree-Fock solvent reaction field. Explicit forms for the PCM-CC-PTDE equations are derived at the single and double (CCSD) excitation level of the cluster operator. At the same level, explicit equations for the analytical first derivatives of the PCM basic energy functional are presented, and analytical second derivatives are also discussed. The corresponding PCM-CCSD-PTE equations are given as a special case of the full theory.

Supporting Building Portfolio Investment and Policy Decision Making through an Integrated Building Utility Data Platform

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aziz, Azizan; Lasternas, Bertrand; Alschuler, Elena

The American Recovery and Reinvestment Act stimulus funding of 2009 for smart grid projects resulted in the tripling of smart meters deployment. In 2012, the Green Button initiative provided utility customers with access to their real-time1 energy usage. The availability of finely granular data provides an enormous potential for energy data analytics and energy benchmarking. The sheer volume of time-series utility data from a large number of buildings also poses challenges in data collection, quality control, and database management for rigorous and meaningful analyses. In this paper, we will describe a building portfolio-level data analytics tool for operational optimization, businessmore » investment and policy assessment using 15-minute to monthly intervals utility data. The analytics tool is developed on top of the U.S. Department of Energy’s Standard Energy Efficiency Data (SEED) platform, an open source software application that manages energy performance data of large groups of buildings. To support the significantly large volume of granular interval data, we integrated a parallel time-series database to the existing relational database. The time-series database improves on the current utility data input, focusing on real-time data collection, storage, analytics and data quality control. The fully integrated data platform supports APIs for utility apps development by third party software developers. These apps will provide actionable intelligence for building owners and facilities managers. Unlike a commercial system, this platform is an open source platform funded by the U.S. Government, accessible to the public, researchers and other developers, to support initiatives in reducing building energy consumption.« less

Airborne asbestos in Colorado public schools.

PubMed

Chadwick, D A; Buchan, R M; Beaulieu, H J

1985-02-01

Levels of airborne asbestos for six Colorado public school facilities with sprayed-on asbestos materials were documented using three analytical techniques. Phase contrast microscopy showed levels up to the thousandths of a fiber per cubic centimeter (f/cc), scanning electron microscopy (SEM) up to the hundredths of a f/cc, and transmission electron microscopy coupled to selected area electron diffraction and energy dispersive X-ray analysis (TEM-SAED-EDXA) up to the tenths of an asbestos f/cc. Phase contrast microscopy was found to be an inadequate analytical technique for documenting the levels of airborne asbestos fibers in the schools: only large fibers which were not embedded in the filter were counted, and asbestos fibers were not distinguished from nonasbestos.

Analytical Computation of Energy-Energy Correlation at Next-to-Leading Order in QCD [The Energy-Energy Correlation at Next-to-Leading Order in QCD, Analytically

DOE PAGES

Dixon, Lance J.; Luo, Ming-xing; Shtabovenko, Vladyslav; ...

2018-03-09

Here, the energy-energy correlation (EEC) between two detectors in e +e – annihilation was computed analytically at leading order in QCD almost 40 years ago, and numerically at next-to-leading order (NLO) starting in the 1980s. We present the first analytical result for the EEC at NLO, which is remarkably simple, and facilitates analytical study of the perturbative structure of the EEC. We provide the expansion of the EEC in the collinear and back-to-back regions through next-to-leading power, information which should aid resummation in these regions.

Analytical Computation of Energy-Energy Correlation at Next-to-Leading Order in QCD [The Energy-Energy Correlation at Next-to-Leading Order in QCD, Analytically

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dixon, Lance J.; Luo, Ming-xing; Shtabovenko, Vladyslav

Here, the energy-energy correlation (EEC) between two detectors in e +e – annihilation was computed analytically at leading order in QCD almost 40 years ago, and numerically at next-to-leading order (NLO) starting in the 1980s. We present the first analytical result for the EEC at NLO, which is remarkably simple, and facilitates analytical study of the perturbative structure of the EEC. We provide the expansion of the EEC in the collinear and back-to-back regions through next-to-leading power, information which should aid resummation in these regions.

Paper-Based Analytical Devices Relying on Visible-Light-Enhanced Glucose/Air Biofuel Cells.

PubMed

Wu, Kaiqing; Zhang, Yan; Wang, Yanhu; Ge, Shenguang; Yan, Mei; Yu, Jinghua; Song, Xianrang

2015-11-04

A strategy that combines visible-light-enhanced biofuel cells (BFCs) and electrochemical immunosensor into paper-based analytical devices was proposed for sensitive detection of the carbohydrate antigen 15-3 (CA15-3). The gold nanoparticle modified paper electrode with large surface area and good conductibility was applied as an effective matrix for primary antibodies. The glucose dehydrogenase (GDH) modified gold-silver bimetallic nanoparticles were used as bioanodic biocatalyst and signal magnification label. Poly(terthiophene) (pTTh), a photoresponsive conducting polymer, served as catalyst in cathode for the reduction of oxygen upon illumination by visible light. In the bioanode, electrons were generated through the oxidation of glucose catalyzed by GDH. The amount of electrons is determined by the amount of GDH, which finally depended on the amount of CA15-3. In the cathode, electrons from the bioanode could combine with the generated holes in the HOMO energy level of cathode catalysts pTTh. Meanwhile, the high energy level photoexcited electrons were generated in the LUMO energy level and involved in the oxygen reduction reaction, finally resulting in an increasing current and a decreasing overpotential. According to the current signal, simple and efficient detection of CA15-3 was achieved.

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range.

PubMed

Tyuterev, Vladimir G; Kochanov, Roman V; Tashkun, Sergey A; Holka, Filip; Szalay, Péter G

2013-10-07

An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the "reef structure") on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm(-1) for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.

Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory.

PubMed

Stoyanova, Alexandrina; Teale, Andrew M; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel

2013-10-07

The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new decomposition of the short-range exchange-correlation energy relies on the auxiliary long-range interacting wavefunction rather than the Kohn-Sham (KS) determinant. The advantage, relative to the traditional KS decomposition, is that the wavefunction part of the energy is now computed with the regular (fully interacting) Hamiltonian. One potential drawback is that, because of double counting, the wavefunction used to compute the energy cannot be obtained by minimizing the energy expression with respect to the wavefunction parameters. The problem is overcome by using short-range optimized effective potentials (OEPs). The resulting combination of OEP techniques with wavefunction theory has been investigated in this work, at the Hartree-Fock (HF) and multi-configuration self-consistent-field (MCSCF) levels. In the HF case, an analytical expression for the energy gradient has been derived and implemented. Calculations have been performed within the short-range local density approximation on H2, N2, Li2, and H2O. Significant improvements in binding energies are obtained with the new decomposition of the short-range energy. The importance of optimizing the short-range OEP at the MCSCF level when static correlation becomes significant has also been demonstrated for H2, using a finite-difference gradient. The implementation of the analytical gradient for MCSCF wavefunctions is currently in progress.

Independent-particle models for light negative atomic ions

NASA Technical Reports Server (NTRS)

Ganas, P. S.; Talman, J. D.; Green, A. E. S.

1980-01-01

For the purposes of astrophysical, aeronomical, and laboratory application, a precise independent-particle model for electrons in negative atomic ions of the second and third period is discussed. The optimum-potential model (OPM) of Talman et al. (1979) is first used to generate numerical potentials for eight of these ions. Results for total energies and electron affinities are found to be very close to Hartree-Fock solutions. However, the OPM and HF electron affinities both depart significantly from experimental affinities. For this reason, two analytic potentials are developed whose inner energy levels are very close to the OPM and HF levels but whose last electron eigenvalues are adjusted precisely with the magnitudes of experimental affinities. These models are: (1) a four-parameter analytic characterization of the OPM potential and (2) a two-parameter potential model of the Green, Sellin, Zachor type. The system O(-) or e-O, which is important in upper atmospheric physics is examined in some detail.

Method of and apparatus for determining the similarity of a biological analyte from a model constructed from known biological fluids

DOEpatents

Robinson, Mark R.; Ward, Kenneth J.; Eaton, Robert P.; Haaland, David M.

1990-01-01

The characteristics of a biological fluid sample having an analyte are determined from a model constructed from plural known biological fluid samples. The model is a function of the concentration of materials in the known fluid samples as a function of absorption of wideband infrared energy. The wideband infrared energy is coupled to the analyte containing sample so there is differential absorption of the infrared energy as a function of the wavelength of the wideband infrared energy incident on the analyte containing sample. The differential absorption causes intensity variations of the infrared energy incident on the analyte containing sample as a function of sample wavelength of the energy, and concentration of the unknown analyte is determined from the thus-derived intensity variations of the infrared energy as a function of wavelength from the model absorption versus wavelength function.

Modeling and analysis of energy quantization effects on single electron inverter performance

NASA Astrophysics Data System (ADS)

Dan, Surya Shankar; Mahapatra, Santanu

2009-08-01

In this paper, for the first time, the effects of energy quantization on single electron transistor (SET) inverter performance are analyzed through analytical modeling and Monte Carlo simulations. It is shown that energy quantization mainly changes the Coulomb blockade region and drain current of SET devices and thus affects the noise margin, power dissipation, and the propagation delay of SET inverter. A new analytical model for the noise margin of SET inverter is proposed which includes the energy quantization effects. Using the noise margin as a metric, the robustness of SET inverter is studied against the effects of energy quantization. A compact expression is developed for a novel parameter quantization threshold which is introduced for the first time in this paper. Quantization threshold explicitly defines the maximum energy quantization that an SET inverter logic circuit can withstand before its noise margin falls below a specified tolerance level. It is found that SET inverter designed with CT:CG=1/3 (where CT and CG are tunnel junction and gate capacitances, respectively) offers maximum robustness against energy quantization.

Analytical transmissibility based transfer path analysis for multi-energy-domain systems using four-pole parameter theory

NASA Astrophysics Data System (ADS)

Mashayekhi, Mohammad Jalali; Behdinan, Kamran

2017-10-01

The increasing demand to minimize undesired vibration and noise levels in several high-tech industries has generated a renewed interest in vibration transfer path analysis. Analyzing vibration transfer paths within a system is of crucial importance in designing an effective vibration isolation strategy. Most of the existing vibration transfer path analysis techniques are empirical which are suitable for diagnosis and troubleshooting purpose. The lack of an analytical transfer path analysis to be used in the design stage is the main motivation behind this research. In this paper an analytical transfer path analysis based on the four-pole theory is proposed for multi-energy-domain systems. Bond graph modeling technique which is an effective approach to model multi-energy-domain systems is used to develop the system model. In this paper an electro-mechanical system is used as a benchmark example to elucidate the effectiveness of the proposed technique. An algorithm to obtain the equivalent four-pole representation of a dynamical systems based on the corresponding bond graph model is also presented in this paper.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model.

PubMed

Plotnikov, Nikolay V

2014-08-12

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model

PubMed Central

2015-01-01

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force. PMID:25136268

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

NASA Astrophysics Data System (ADS)

Nguyen, Thuong T.; Székely, Eszter; Imbalzano, Giulio; Behler, Jörg; Csányi, Gábor; Ceriotti, Michele; Götz, Andreas W.; Paesani, Francesco

2018-06-01

The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated electronic structure methods nowadays enables routine calculations of accurate interaction energies for small systems, which can then be used as references for the development of analytical potential energy functions (PEFs) rigorously derived from many-body (MB) expansions. Building on the accuracy of the MB-pol many-body PEF, we investigate here the performance of permutationally invariant polynomials (PIPs), neural networks, and Gaussian approximation potentials (GAPs) in representing water two-body and three-body interaction energies, denoting the resulting potentials PIP-MB-pol, Behler-Parrinello neural network-MB-pol, and GAP-MB-pol, respectively. Our analysis shows that all three analytical representations exhibit similar levels of accuracy in reproducing both two-body and three-body reference data as well as interaction energies of small water clusters obtained from calculations carried out at the coupled cluster level of theory, the current gold standard for chemical accuracy. These results demonstrate the synergy between interatomic potentials formulated in terms of a many-body expansion, such as MB-pol, that are physically sound and transferable, and machine-learning techniques that provide a flexible framework to approximate the short-range interaction energy terms.

The hydrogen abstraction reaction O({sup 3}P) + CH{sub 4}: A new analytical potential energy surface based on fit to ab initio calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

González-Lavado, Eloisa; Corchado, Jose C.; Espinosa-Garcia, Joaquin, E-mail: joaquin@unex.es

2014-02-14

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

Numerical solution of open string field theory in Schnabl gauge

NASA Astrophysics Data System (ADS)

Arroyo, E. Aldo; Fernandes-Silva, A.; Szitas, R.

2018-01-01

Using traditional Virasoro L 0 level-truncation computations, we evaluate the open bosonic string field theory action up to level (10 , 30). Extremizing this level-truncated potential, we construct a numerical solution for tachyon condensation in Schnabl gauge. We find that the energy associated to the numerical solution overshoots the expected value -1 at level L = 6. Extrapolating the level-truncation data for L ≤ 10 to estimate the vacuum energies for L > 10, we predict that the energy reaches a minimum value at L ˜ 12, and then turns back to approach -1 asymptotically as L → ∞. Furthermore, we analyze the tachyon vacuum expectation value (vev), for which by extrapolating its corresponding level-truncation data, we predict that the tachyon vev reaches a minimum value at L ˜ 26, and then turns back to approach the expected analytical result as L → ∞.

Big Data Analytics in Chemical Engineering.

PubMed

Chiang, Leo; Lu, Bo; Castillo, Ivan

2017-06-07

Big data analytics is the journey to turn data into insights for more informed business and operational decisions. As the chemical engineering community is collecting more data (volume) from different sources (variety), this journey becomes more challenging in terms of using the right data and the right tools (analytics) to make the right decisions in real time (velocity). This article highlights recent big data advancements in five industries, including chemicals, energy, semiconductors, pharmaceuticals, and food, and then discusses technical, platform, and culture challenges. To reach the next milestone in multiplying successes to the enterprise level, government, academia, and industry need to collaboratively focus on workforce development and innovation.

Model documentation renewable fuels module of the National Energy Modeling System

NASA Astrophysics Data System (ADS)

1995-06-01

This report documents the objectives, analytical approach, and design of the National Energy Modeling System (NEMS) Renewable Fuels Module (RFM) as it relates to the production of the 1995 Annual Energy Outlook (AEO95) forecasts. The report catalogs and describes modeling assumptions, computational methodologies, data inputs, and parameter estimation techniques. A number of offline analyses used in lieu of RFM modeling components are also described. The RFM consists of six analytical submodules that represent each of the major renewable energy resources -- wood, municipal solid waste (MSW), solar energy, wind energy, geothermal energy, and alcohol fuels. The RFM also reads in hydroelectric facility capacities and capacity factors from a data file for use by the NEMS Electricity Market Module (EMM). The purpose of the RFM is to define the technological, cost, and resource size characteristics of renewable energy technologies. These characteristics are used to compute a levelized cost to be competed against other similarly derived costs from other energy sources and technologies. The competition of these energy sources over the NEMS time horizon determines the market penetration of these renewable energy technologies. The characteristics include available energy capacity, capital costs, fixed operating costs, variable operating costs, capacity factor, heat rate, construction lead time, and fuel product price.

Sensitive and selective spectrochemical analysis of metallic samples: the combination of laser-induced breakdown spectroscopy and laser-induced fluorescence spectroscopy

NASA Astrophysics Data System (ADS)

Telle, H. H.; Beddows, D. C. S.; Morris, G. W.; Samek, O.

2001-06-01

In order to improve on analytical selectivity and sensitivity, the technique of laser-induced fluorescence spectroscopy (LIFS) was combined with laser-induced breakdown spectroscopy (LIBS). The main thrust of this investigation was to address analytical scenarios in which the measurement site may be difficult to access. Hence, a remote LIBS+LIFS arrangement was set up, and the experiments were carried out on samples surrounded by air at atmospheric pressure, rather than in a controlled buffer gas environment at reduced pressure. Representative for proof of principle, the detection of aluminium, chromium, iron and silicon at trace level concentrations was pursued. These elements are of importance in numerous chemical, medical and industrial applications, and they exhibit suitable resonance transitions, accessible by radiation from a pulsed Ti:sapphire laser system (its 2nd and 3rd harmonic outputs). All investigated elements have an energy level structure in which the laser-excited level is a member of a group of closely-spaced energy levels; thus, this allowed for easy off-resonant fluorescence detection (collisional energy transfer processes). Since numerous of the relevant transition wavelengths are within a narrow spectral interval, this opens the possibility for multi-element analysis; this was demonstrated here for Cr and Fe which were accessed by rapidly changing the tuneable laser wavelength.

Energy conserving site design case study: Shenandoah, Georgia. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

The case study examines the means by which energy conservation can be achieved at an aggregate community level by using proper planning and analytical techniques for a new town, Shenandoah, Georgia, located twenty-five miles southwest of Atlanta's Hartsfield International Airport. A potentially implementable energy conservation community plan is achieved by a study team examining the land use options, siting characteristics of each building type, alternate infrastructure plans, possible decentralized energy options, and central utility schemes to determine how community energy conservation can be achieved by use of pre-construction planning. The concept for the development of mixed land uses as amore » passively sited, energy conserving community is based on a plan (Level 1 Plan) that uses the natural site characteristics, maximizes on passive energy siting requirement, and allows flexibility for the changing needs of the developers. The Level 2 Plan is identical with Level 1 plan plus a series of decentraized systems that have been added to the residential units: the single-family detached, the apartments, and the townhouses. Level 3 Plan is similar to the Level 1 Plan except that higher density dwellings have been moved to areas adjacent to central site. The total energy savings for each plan relative to the conventional plan are indicated. (MCW)« less

Reaction chemistry and collisional processes in multiple devices for resolving isobaric interferences in ICP-MS.

PubMed

Bandura, D R; Baranov, V I; Tanner, S D

2001-07-01

A low-level review of the fundamentals of ion-molecule interactions is presented. These interactions are used to predict the efficiencies of collisional fragmentation, energy damping and reaction for a variety of neutral gases as a function of pressure in a rf-driven collision/reaction cell. It is shown that the number of collisions increases dramatically when the ion energies are reduced to near-thermal (< 0.1 eV), because of the ion-induced dipole and ion-dipole interaction. These considerations suggest that chemical reaction can be orders of magnitude more efficient at improving the analyte signal/background ratio than can collisional fragmentation. Considerations that lead to an appropriate selection of type of gas, operating pressure, and ion energies for efficient operation of the cell for the alleviation of spectral interferences are discussed. High efficiency (large differences between reaction efficiencies of the analyte and interference ions, and concomitant suppression of secondary chemistry) might be required to optimize the chemical resolution (determination of an analyte in the presence of an isobaric interference) when using ion-molecule chemistry to suppress the interfering ion. In many instances atom transfer to the analyte, which shifts the analytical m/z by the mass of the atom transferred, provides high chemical resolution, even when the efficiency of reaction is relatively low. Examples are given of oxidation, hydroxylation, and chlorination of analyte ions (V+, Fe+, As+, Se+, Sr+, Y+, and Zr+) to improve the capability of determination of complex samples. Preliminary results are given showing O-atom abstraction by CO from CaO+ to enable the determination of Fe in high-Ca samples.

Earthquake behavior of steel cushion-implemented reinforced concrete frames

NASA Astrophysics Data System (ADS)

Özkaynak, Hasan

2018-04-01

The earthquake performance of vulnerable structures can be increased by the implementation of supplementary energy-dissipative metallic elements. The main aim of this paper is to describe the earthquake behavior of steel cushion-implemented reinforced concrete frames (SCI-RCFR) in terms of displacement demands and energy components. Several quasi-static experiments were performed on steel cushions (SC) installed in reinforced concrete (RC) frames. The test results served as the basis of the analytical models of SCs and a bare reinforced concrete frame (B-RCFR). These models were integrated in order to obtain the resulting analytical model of the SCI-RCFR. Nonlinear-time history analyses (NTHA) were performed on the SCI-RCFR under the effects of the selected earthquake data set. According to the NTHA, SC application is an effective technique for increasing the seismic performance of RC structures. The main portion of the earthquake input energy was dissipated through SCs. SCs succeeded in decreasing the plastic energy demand on structural elements by almost 50% at distinct drift levels.

Shape optimization of disc-type flywheels

NASA Technical Reports Server (NTRS)

Nizza, R. S.

1976-01-01

Techniques were developed for presenting an analytical and graphical means for selecting an optimum flywheel system design, based on system requirements, geometric constraints, and weight limitations. The techniques for creating an analytical solution are formulated from energy and structural principals. The resulting flywheel design relates stress and strain pattern distribution, operating speeds, geometry, and specific energy levels. The design techniques incorporate the lowest stressed flywheel for any particular application and achieve the highest specific energy per unit flywheel weight possible. Stress and strain contour mapping and sectional profile plotting reflect the results of the structural behavior manifested under rotating conditions. This approach toward flywheel design is applicable to any metal flywheel, and permits the selection of the flywheel design to be based solely on the criteria of the system requirements that must be met, those that must be optimized, and those system parameters that may be permitted to vary.

Wall mounted heat exchanger characterization. [cryogenic propellant tanks

NASA Technical Reports Server (NTRS)

Bullard, B. R.

1975-01-01

Analytical models are presented for describing the heat and mass transfer and the energy distribution in the contents of a cryogenic propellant tank, under varying gravity levels. These models are used to analytically evaluate the effectiveness of a wall heat exchanger as a means of controlling the pressure in the tank during flight and during fill operations. Pressure and temperature histories are presented for tanks varying in size from 4 to 22.5 feet in diameter and gravity levels from 0-1. Results from the subscale test program, utilizing both non-cryogenic and cryogenic fluid, designed to evaluate a tank wall heat exchanger are described and compared with the analytical models. Both the model and test results indicate that a passive tank wall heat exchanger can effectively control tank pressure. However, the weight of such a system is considerably higher than that of an active mixer system.

On the realization of quantum Fisher information

NASA Astrophysics Data System (ADS)

Saha, Aparna; Talukdar, B.; Chatterjee, Supriya

2017-03-01

With special attention to the role of information theory in physical sciences we present analytical results for the coordinate- and momentum-space Fisher information of some important one-dimensional quantum systems which differ in spacing of their energy levels. The studies envisaged allow us to relate the coordinate-space information ({I}ρ ) with the familiar energy levels of the quantum system. The corresponding momentum-space information ({I}γ ) does not obey such a simple relationship with the energy spectrum. Our results for the product ({I}ρ {I}γ ) depend quadratically on the principal quantum number n and satisfy an appropriate uncertainty relation derived by Dehesa et al (2007 J. Phys. A: Math. Theor. 40 1845)

Department of Energy Technology Readiness Assessments - Process Guide and Training Plan

DTIC Science & Technology

2008-09-12

Hanford Waste Treatment and Immobilization Plant ( WTP ) Analytical Laboratory, Low Activity Waste (LAW) Facility and Balance of Facilities (3 TRAs... WTP High-Level Waste (HLW) Facility – WTP Pre-Treatment (PT) Facility – Hanford River Protection Project Low Activity Waste Treatment Alternatives

Model for determination of mid-gap states in amorphous metal oxides from thin film transistors

NASA Astrophysics Data System (ADS)

Bubel, S.; Chabinyc, M. L.

2013-06-01

The electronic density of states in metal oxide semiconductors like amorphous zinc oxide (a-ZnO) and its ternary and quaternary oxide alloys with indium, gallium, tin, or aluminum are different from amorphous silicon, or disordered materials such as pentacene, or P3HT. Many ZnO based semiconductors exhibit a steep decaying density of acceptor tail states (trap DOS) and a Fermi level (EF) close to the conduction band energy (EC). Considering thin film transistor (TFT) operation in accumulation mode, the quasi Fermi level for electrons (Eq) moves even closer to EC. Classic analytic TFT simulations use the simplification EC-EF> `several'kT and cannot reproduce exponential tail states with a characteristic energy smaller than 1/2 kT. We demonstrate an analytic model for tail and deep acceptor states, valid for all amorphous metal oxides and include the effect of trap assisted hopping instead of simpler percolation or mobility edge models, to account for the observed field dependent mobility.

Analytical solutions by squeezing to the anisotropic Rabi model in the nonperturbative deep-strong-coupling regime

NASA Astrophysics Data System (ADS)

Zhang, Yu-Yu; Chen, Xiang-You

2017-12-01

An unexplored nonperturbative deep strong coupling (npDSC) achieved in superconducting circuits has been studied in the anisotropic Rabi model by the generalized squeezing rotating-wave approximation. Energy levels are evaluated analytically from the reformulated Hamiltonian and agree well with numerical ones in a wide range of coupling strength. Such improvement ascribes to deformation effects in the displaced-squeezed state presented by the squeezed momentum variance, which are omitted in previous displaced states. The atom population dynamics confirms the validity of our approach for the npDSC strength. Our approach offers the possibility to explore interesting phenomena analytically in the npDSC regime in qubit-oscillator experiments.

Collective Yu-Shiba-Rusinov states in magnetic clusters at superconducting surfaces

NASA Astrophysics Data System (ADS)

Körber, Simon; Trauzettel, Björn; Kashuba, Oleksiy

2018-05-01

We study the properties of collective Yu-Shiba-Rusinov (YSR) states generated by multiple magnetic adatoms (clusters) placed on the surface of a superconductor. For magnetic clusters with equal distances between their constituents, we demonstrate the formation of effectively spin-unpolarized YSR states with subgap energies independent of the spin configuration of the magnetic impurities. We solve the problem analytically for arbitrary spin structure and analyze both spin-polarized (dispersive energy levels) and spin-unpolarized (pinned energy levels) solutions. While the energies of the spin-polarized solutions can be characterized solely by the net magnetic moment of the cluster, the wave functions of the spin-unpolarized solutions effectively decouple from it. This decoupling makes them stable against thermal fluctuation and detectable in scanning tunneling microscopy experiments.

Analytical Tools for Investigating and Modeling Agent-Based Systems

DTIC Science & Technology

2005-06-01

of Black Holes Cluster 10 : Juan M. Maldacena (1924), Journal of High Energy Physics Field theory models for tachyon and gauge field string dy...namics; Super-Poincare Invariant Superstring Field The- ory; Level Four Approximation to the Tachyon Potential in Superstring Field Theory; SO(32) Spinors

Superconductivity-induced macroscopic resonant tunneling.

PubMed

Goorden, M C; Jacquod, Ph; Weiss, J

2008-02-15

We show analytically and by numerical simulations that the conductance through pi-biased chaotic Josephson junctions is enhanced by several orders of magnitude in the short-wavelength regime. We identify the mechanism behind this effect as macroscopic resonant tunneling through a macroscopic number of low-energy quasidegenerate Andreev levels.

Influence of preliminary ultrasonic treatment upon the steady-state creep of metals of different stacking fault energies.

PubMed

Rusinko, A

2014-01-01

This paper addresses the issue of the ultrasound effects upon the creep deformation of metals with different levels of stacking fault energy. The influence of preliminary ultrasound irradiation time upon the steady state creep rate is considered. Synthetic theory of irrecoverable deformation is taken as a mathematical apparatus. The analytical results show good agreement with experimental data. Copyright © 2013 Elsevier B.V. All rights reserved.

Research | Argonne National Laboratory

Science.gov Websites

, and Decision Analytics Energy Systems Analysis Engines and Fuels Friction, Wear, and Lubrication Vehicle Technologies Buildings and Climate-Environment Energy, Power, and Decision Analytics Energy

Modeling and Analysis of Energy Conservation Scheme Based on Duty Cycling in Wireless Ad Hoc Sensor Network

PubMed Central

Chung, Yun Won; Hwang, Ho Young

2010-01-01

In sensor network, energy conservation is one of the most critical issues since sensor nodes should perform a sensing task for a long time (e.g., lasting a few years) but the battery of them cannot be replaced in most practical situations. For this purpose, numerous energy conservation schemes have been proposed and duty cycling scheme is considered the most suitable power conservation technique, where sensor nodes alternate between states having different levels of power consumption. In order to analyze the energy consumption of energy conservation scheme based on duty cycling, it is essential to obtain the probability of each state. In this paper, we analytically derive steady state probability of sensor node states, i.e., sleep, listen, and active states, based on traffic characteristics and timer values, i.e., sleep timer, listen timer, and active timer. The effect of traffic characteristics and timer values on the steady state probability and energy consumption is analyzed in detail. Our work can provide sensor network operators guideline for selecting appropriate timer values for efficient energy conservation. The analytical methodology developed in this paper can be extended to other energy conservation schemes based on duty cycling with different sensor node states, without much difficulty. PMID:22219676

Analytical Computation of Energy-Energy Correlation at Next-to-Leading Order in QCD

NASA Astrophysics Data System (ADS)

Dixon, Lance J.; Luo, Ming-xing; Shtabovenko, Vladyslav; Yang, Tong-Zhi; Zhu, Hua Xing

2018-03-01

The energy-energy correlation (EEC) between two detectors in e+e- annihilation was computed analytically at leading order in QCD almost 40 years ago, and numerically at next-to-leading order (NLO) starting in the 1980s. We present the first analytical result for the EEC at NLO, which is remarkably simple, and facilitates analytical study of the perturbative structure of the EEC. We provide the expansion of the EEC in the collinear and back-to-back regions through next-to-leading power, information which should aid resummation in these regions.

The Population Inversion and the Entropy of a Moving Two-Level Atom in Interaction with a Quantized Field

NASA Astrophysics Data System (ADS)

Abo-Kahla, D. A. M.; Abdel-Aty, M.; Farouk, A.

2018-05-01

An atom with only two energy eigenvalues is described by a two-dimensional state space spanned by the two energy eigenstates is called a two-level atom. We consider the interaction between a two-level atom system with a constant velocity. An analytic solution of the systems which interacts with a quantized field is provided. Furthermore, the significant effect of the temperature on the atomic inversion, the purity and the information entropy are discussed in case of the initial state either an exited state or a maximally mixed state. Additionally, the effect of the half wavelengths number of the field-mode is investigated.

Design and analysis of tubular permanent magnet linear generator for small-scale wave energy converter

NASA Astrophysics Data System (ADS)

Kim, Jeong-Man; Koo, Min-Mo; Jeong, Jae-Hoon; Hong, Keyyong; Cho, Il-Hyoung; Choi, Jang-Young

2017-05-01

This paper reports the design and analysis of a tubular permanent magnet linear generator (TPMLG) for a small-scale wave-energy converter. The analytical field computation is performed by applying a magnetic vector potential and a 2-D analytical model to determine design parameters. Based on analytical solutions, parametric analysis is performed to meet the design specifications of a wave-energy converter (WEC). Then, 2-D FEA is employed to validate the analytical method. Finally, the experimental result confirms the predictions of the analytical and finite element analysis (FEA) methods under regular and irregular wave conditions.

Analytic computation of average energy of neutrons inducing fission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clark, Alexander Rich

2016-08-12

The objective of this report is to describe how I analytically computed the average energy of neutrons that induce fission in the bare BeRP ball. The motivation of this report is to resolve a discrepancy between the average energy computed via the FMULT and F4/FM cards in MCNP6 by comparison to the analytic results.

The Rotating Morse-Pekeris Oscillator Revisited

ERIC Educational Resources Information Center

Zuniga, Jose; Bastida, Adolfo; Requena, Alberto

2008-01-01

The Morse-Pekeris oscillator model for the calculation of the vibration-rotation energy levels of diatomic molecules is revisited. This model is based on the realization of a second-order exponential expansion of the centrifugal term about the minimum of the vibrational Morse oscillator and the subsequent analytical resolution of the resulting…

Precise energy eigenvalues of hydrogen-like ion moving in quantum plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dutta, S.; Saha, Jayanta K.; Mukherjee, T. K.

2015-06-15

The analytic form of the electrostatic potential felt by a slowly moving test charge in quantum plasma is developed. It has been shown that the electrostatic potential is composed of two parts: the Debye-Huckel screening term and the near-field wake potential. The latter depends on the velocity of the test charge as well as on the number density of the plasma electrons. Rayleigh-Ritz variational calculation has been done to estimate precise energy eigenvalues of hydrogen-like carbon ion under such plasma environment. A detailed analysis shows that the energy levels gradually move to the continuum with increasing plasma electron density whilemore » the level crossing phenomenon has been observed with the variation of ion velocity.« less

Supersymmetric quantum mechanics method for the Fokker-Planck equation with applications to protein folding dynamics

NASA Astrophysics Data System (ADS)

Polotto, Franciele; Drigo Filho, Elso; Chahine, Jorge; Oliveira, Ronaldo Junio de

2018-03-01

This work developed analytical methods to explore the kinetics of the time-dependent probability distributions over thermodynamic free energy profiles of protein folding and compared the results with simulation. The Fokker-Planck equation is mapped onto a Schrödinger-type equation due to the well-known solutions of the latter. Through a semi-analytical description, the supersymmetric quantum mechanics formalism is invoked and the time-dependent probability distributions are obtained with numerical calculations by using the variational method. A coarse-grained structure-based model of the two-state protein Tm CSP was simulated at a Cα level of resolution and the thermodynamics and kinetics were fully characterized. Analytical solutions from non-equilibrium conditions were obtained with the simulated double-well free energy potential and kinetic folding times were calculated. It was found that analytical folding time as a function of temperature agrees, quantitatively, with simulations and experiments from the literature of Tm CSP having the well-known 'U' shape of the Chevron Plots. The simple analytical model developed in this study has a potential to be used by theoreticians and experimentalists willing to explore, quantitatively, rates and the kinetic behavior of their system by informing the thermally activated barrier. The theory developed describes a stochastic process and, therefore, can be applied to a variety of biological as well as condensed-phase two-state systems.

Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.

PubMed

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

2013-02-28

A full-dimensional analytical potential energy surface (PES) for the OH + NH3 → H2O + NH2 gas-phase reaction was developed based exclusively on high-level ab initio calculations. This reaction presents a very complicated shape with wells along the reaction path. Using a wide spectrum of properties of the reactive system (equilibrium geometries, vibrational frequencies, and relative energies of the stationary points, topology of the reaction path, and points on the reaction swath) as reference, the resulting analytical PES reproduces reasonably well the input ab initio information obtained at the coupled-cluster single double triple (CCSD(T)) = FULL/aug-cc-pVTZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical PES we perform an extensive kinetics study using variational transition-state theory with semiclassical transmission coefficients over a wide temperature range, 200-2000 K. The forward rate constants reproduce the experimental measurements, while the reverse ones are slightly underestimated. However, the detailed analysis of the experimental equilibrium constants (from which the reverse rate constants are obtained) permits us to conclude that the experimental reverse rate constants must be re-evaluated. Another severe test of the new surface is the analysis of the kinetic isotope effects (KIEs), which were not included in the fitting procedure. The KIEs reproduce the values obtained from ab initio calculations in the common temperature range, although unfortunately no experimental information is available for comparison.

A density functional theory study of the correlation between analyte basicity, ZnPc adsorption strength, and sensor response.

PubMed

Tran, N L; Bohrer, F I; Trogler, W C; Kummel, A C

2009-05-28

Density functional theory (DFT) simulations were used to determine the binding strength of 12 electron-donating analytes to the zinc metal center of a zinc phthalocyanine molecule (ZnPc monomer). The analyte binding strengths were compared to the analytes' enthalpies of complex formation with boron trifluoride (BF(3)), which is a direct measure of their electron donating ability or Lewis basicity. With the exception of the most basic analyte investigated, the ZnPc binding energies were found to correlate linearly with analyte basicities. Based on natural population analysis calculations, analyte complexation to the Zn metal of the ZnPc monomer resulted in limited charge transfer from the analyte to the ZnPc molecule, which increased with analyte-ZnPc binding energy. The experimental analyte sensitivities from chemiresistor ZnPc sensor data were proportional to an exponential of the binding energies from DFT calculations consistent with sensitivity being proportional to analyte coverage and binding strength. The good correlation observed suggests DFT is a reliable method for the prediction of chemiresistor metallophthalocyanine binding strengths and response sensitivities.

Essays in renewable energy and emissions trading

NASA Astrophysics Data System (ADS)

Kneifel, Joshua D.

Environmental issues have become a key political issue over the past forty years and has resulted in the enactment of many different environmental policies. The three essays in this dissertation add to the literature of renewable energy policies and sulfur dioxide emissions trading. The first essay ascertains which state policies are accelerating deployment of non-hydropower renewable electricity generation capacity into a states electric power industry. As would be expected, policies that lead to significant increases in actual renewable capacity in that state either set a Renewables Portfolio Standard with a certain level of required renewable capacity or use Clean Energy Funds to directly fund utility-scale renewable capacity construction. A surprising result is that Required Green Power Options, a policy that merely requires all utilities in a state to offer the option for consumers to purchase renewable energy at a premium rate, has a sizable impact on non-hydro renewable capacity in that state. The second essay studies the theoretical impacts fuel contract constraints have on an electricity generating unit's compliance costs of meeting the emissions compliance restrictions set by Phase I of the Title IV SO2 Emissions Trading Program. Fuel contract constraints restrict a utility's degrees of freedom in coal purchasing options, which can lead to the use of a more expensive compliance option and higher compliance costs. The third essay analytically and empirically shows how fuel contract constraints impact the emissions allowance market and total electric power industry compliance costs. This paper uses generating unit-level simulations to replicate results from previous studies and show that fuel contracts appear to explain a large portion (65%) of the previously unexplained compliance cost simulations. Also, my study considers a more appropriate plant-level decisions for compliance choices by analytically analyzing the plant level decision-making process to show how cost-minimization at the more complex plant level may deviate from cost-minimization at the generating unit level.

Scattering study of the Ne + NeH+(v0 = 0, j0 = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface

NASA Astrophysics Data System (ADS)

Koner, Debasish; Barrios, Lizandra; González-Lezana, Tomás; Panda, Aditya N.

2016-01-01

Initial state selected dynamics of the Ne + NeH+(v0 = 0, j0 = 0) → NeH+ + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe]+ structure lying 0.72 eV below the Ne + NeH+ asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.

Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.

PubMed

Szabó, István; Czakó, Gábor

2017-11-30

We describe a novel theoretical approach to the bimolecular nucleophilic substitution (S N 2) reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a few tens of thousands high-level ab initio energy points. These PESs allow computing millions of quasi-classical trajectories thereby providing unprecedented statistical accuracy for S N 2 reactions, as well as performing high-dimensional quantum dynamics computations. We developed full-dimensional ab initio PESs for the F - + CH 3 Y [Y = F, Cl, I] systems, which describe the direct and indirect, complex-forming Walden-inversion, the frontside attack, and the new double-inversion pathways as well as the proton-transfer channels. Reaction dynamics simulations on the new PESs revealed (a) a novel double-inversion S N 2 mechanism, (b) frontside complex formation, (c) the dynamics of proton transfer, (d) vibrational and rotational mode specificity, (e) mode-specific product vibrational distributions, (f) agreement between classical and quantum dynamics, (g) good agreement with measured scattering angle and product internal energy distributions, and (h) significant leaving group effect in accord with experiments.

Analytic study of the effect of dark energy-dark matter interaction on the growth of structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marcondes, Rafael J.F.; Landim, Ricardo C.G.; Costa, André A.

2016-12-01

Large-scale structure has been shown as a promising cosmic probe for distinguishing and constraining dark energy models. Using the growth index parametrization, we obtain an analytic formula for the growth rate of structures in a coupled dark energy model in which the exchange of energy-momentum is proportional to the dark energy density. We find that the evolution of f σ{sub 8} can be determined analytically once we know the coupling, the dark energy equation of state, the present value of the dark energy density parameter and the current mean amplitude of dark matter fluctuations. After correcting the growth function formore » the correspondence with the velocity field through the continuity equation in the interacting model, we use our analytic result to compare the model's predictions with large-scale structure observations.« less

Validation of Analytical Damping Ratio by Fatigue Stress Limit

NASA Astrophysics Data System (ADS)

Foong, Faruq Muhammad; Chung Ket, Thein; Beng Lee, Ooi; Aziz, Abdul Rashid Abdul

2018-03-01

The optimisation process of a vibration energy harvester is usually restricted to experimental approaches due to the lack of an analytical equation to describe the damping of a system. This study derives an analytical equation, which describes the first mode damping ratio of a clamp-free cantilever beam under harmonic base excitation by combining the transverse equation of motion of the beam with the damping-stress equation. This equation, as opposed to other common damping determination methods, is independent of experimental inputs or finite element simulations and can be solved using a simple iterative convergence method. The derived equation was determined to be correct for cases when the maximum bending stress in the beam is below the fatigue limit stress of the beam. However, an increasing trend in the error between the experiment and the analytical results were observed at high stress levels. Hence, the fatigue limit stress was used as a parameter to define the validity of the analytical equation.

Rotational relaxation of AlO+(1Σ+) in collision with He

NASA Astrophysics Data System (ADS)

Denis-Alpizar, O.; Trabelsi, T.; Hochlaf, M.; Stoecklin, T.

2018-03-01

The rate coefficients for the rotational de-excitation of AlO+ by collisions with He are determined. The possible production mechanisms of the AlO+ ion in both diffuse and dense molecular clouds are first discussed. A set of ab initio interaction energies is computed at the CCSD(T)-F12 level of theory, and a three-dimensional analytical model of the potential energy surface is obtained using a linear combination of reproducing kernel Hilbert space polynomials together with an analytical long range potential. The nuclear spin free close-coupling equations are solved and the de-excitation rotational rate coefficients for the lower 15 rotational states of AlO+ are reported. A propensity rule to favour Δj = -1 transitions is obtained while the hyperfine resolved state-to-state rate coefficients are also discussed.

Chapter 16 - Predictive Analytics for Comprehensive Energy Systems State Estimation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yingchen; Yang, Rui; Hodge, Brian S

Energy sustainability is a subject of concern to many nations in the modern world. It is critical for electric power systems to diversify energy supply to include systems with different physical characteristics, such as wind energy, solar energy, electrochemical energy storage, thermal storage, bio-energy systems, geothermal, and ocean energy. Each system has its own range of control variables and targets. To be able to operate such a complex energy system, big-data analytics become critical to achieve the goal of predicting energy supplies and consumption patterns, assessing system operation conditions, and estimating system states - all providing situational awareness to powermore » system operators. This chapter presents data analytics and machine learning-based approaches to enable predictive situational awareness of the power systems.« less

NREL Partners with California's Santa Clara Valley Transportation Authority

Science.gov Websites

Automotive Systems Technology Simulator (FASTSim) - a high-level simulation tool for estimating the impact of , manager of the Transportation Systems Group in NREL's Transportation and Hydrogen Systems Center. " ;NREL will provide modeling and analytics on the potential scope of energy services associated with VGI

EIA's Role in Energy Data Collection, With Some Notes on Water Data

NASA Astrophysics Data System (ADS)

Leckey, T. J.

2017-12-01

The U.S. Energy Information Administration (EIA) is the statistical and analytical agency within the U.S. Department of Energy. EIA collects, analyzes, and disseminates independent and impartial energy information to promote sound policymaking, efficient markets, and public understanding of energy and its interaction with the economy and the environment. EIA conducts a comprehensive data collection program that covers the full spectrum of energy sources, end uses, and energy flows. This presentation will describe EIA's authority to collect energy data, report on the range of energy areas currently collected by EIA, discuss some areas where energy information and water issues intersect, and describe the relatively few areas where EIA does collect a small amount of water data. The presentation will conclude with some thoughts about necessary components for effective collection of water data at the federal level.

Accuracy of parameterized proton range models; A comparison

NASA Astrophysics Data System (ADS)

Pettersen, H. E. S.; Chaar, M.; Meric, I.; Odland, O. H.; Sølie, J. R.; Röhrich, D.

2018-03-01

An accurate calculation of proton ranges in phantoms or detector geometries is crucial for decision making in proton therapy and proton imaging. To this end, several parameterizations of the range-energy relationship exist, with different levels of complexity and accuracy. In this study we compare the accuracy of four different parameterizations models for proton range in water: Two analytical models derived from the Bethe equation, and two different interpolation schemes applied to range-energy tables. In conclusion, a spline interpolation scheme yields the highest reproduction accuracy, while the shape of the energy loss-curve is best reproduced with the differentiated Bragg-Kleeman equation.

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

NASA Astrophysics Data System (ADS)

Aghakhani, Amirreza; Basdogan, Ipek; Erturk, Alper

2016-04-01

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowedmore » us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.« less

Uncertainty propagation in life cycle assessment of biodiesel versus diesel: global warming and non-renewable energy.

PubMed

Hong, Jinglan

2012-06-01

Uncertainty information is essential for the proper use of life cycle assessment and environmental assessments in decision making. To investigate the uncertainties of biodiesel and determine the level of confidence in the assertion that biodiesel is more environmentally friendly than diesel, an explicit analytical approach based on the Taylor series expansion for lognormal distribution was applied in the present study. A biodiesel case study demonstrates the probability that biodiesel has a lower global warming and non-renewable energy score than diesel, that is 92.3% and 93.1%, respectively. The results indicate the level of confidence in the assertion that biodiesel is more environmentally friendly than diesel based on the global warming and non-renewable energy scores. Copyright © 2011 Elsevier Ltd. All rights reserved.

Influence of dense plasma on the energy levels and transition properties in highly charged ions

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin; Hu, Hong-Wei; Ma, Kun; Liu, Xiao-Bin; Guo, Xue-Ling; Li, Shuang; Zhu, Bo-Hong; Huang, Lian; Wang, Kai

2018-03-01

The studies of the influence of plasma environments on the level structures and transition properties for highly charged ions are presented. For the relativistic treatment, we implemented the multiconfiguration Dirac-Fock method incorporating the ion sphere (IS) model potential, in which the plasma screening is taken into account as a modified interaction potential between the electron and the nucleus. For the nonrelativistic treatment, analytical solutions of the Schrödinger equation with two types of the IS screened potential are proposed. The Ritz variation method is used with hydrogenic wave function as a trial wave function that contains two unknown variational parameters. Bound energies are derived from an energy equation, and the variational parameters are obtained from the minimisation condition of the expectation value of the energy. Numerical results for hydrogen-like ions in dense plasmas are presented as examples. A detailed analysis of the influence of relativistic effects on the energy levels and transition properties is also reported. Our results are compared with available results in the literature showing a good quantitative agreement.

Energy Levels and Co-evolution of Product Innovation in Supply Chain Clusters

NASA Astrophysics Data System (ADS)

Ji, Guojun

In the last decade supply chain clusters phenomenon has emerged as a new approach in product innovation studies. This article makes three contributions to the approach by addressing some open issues. The first contribution is to explicitly incorporate the energy levels in the analysis. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. The second contribution is to suggest an analytical distinction between different evolution method, actors involved in them, and the institutions which guide actor's perceptions and activities. Thirdly, the article opens up the black box of institutions, making them an integral part of supply chain. The article provides a coherent conceptual multi-level perspective, using insights from sociology, institutional theory and innovation studies. The perspective is particularly useful to analyze long-term dynamics supply chain clusters phenomenon, shifts from one energy level to another and the co-evolution of product innovation.

Analytical functions to predict cosmic-ray neutron spectra in the atmosphere.

PubMed

Sato, Tatsuhiko; Niita, Koji

2006-09-01

Estimation of cosmic-ray neutron spectra in the atmosphere has been an essential issue in the evaluation of the aircrew doses and the soft-error rates of semiconductor devices. We therefore performed Monte Carlo simulations for estimating neutron spectra using the PHITS code in adopting the nuclear data library JENDL-High-Energy file. Excellent agreements were observed between the calculated and measured spectra for a wide altitude range even at the ground level. Based on a comprehensive analysis of the simulation results, we propose analytical functions that can predict the cosmic-ray neutron spectra for any location in the atmosphere at altitudes below 20 km, considering the influences of local geometries such as ground and aircraft on the spectra. The accuracy of the analytical functions was well verified by various experimental data.

75 FR 57016 - Maple Analytics, LLC; Supplemental Notice That Initial Market-Based Rate Filing Includes Request...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-17

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. ER10-2541-000] Maple Analytics, LLC; Supplemental Notice That Initial Market- Based Rate Filing Includes Request for Blanket... proceeding of Maple Analytics, LLC's application for market-based rate authority, with an accompanying rate...

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients

DOE PAGES

Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.

2015-08-06

This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performingmore » microcanonical excited state molecular dynamics with p-nitroaniline.« less

The effect of transverse wave vector and magnetic fields on resonant tunneling times in double-barrier structures

NASA Astrophysics Data System (ADS)

Wang, Hongmei; Zhang, Yafei; Xu, Huaizhe

2007-01-01

The effect of transverse wave vector and magnetic fields on resonant tunneling times in double-barrier structures, which is significant but has been frequently omitted in previous theoretical methods, has been reported in this paper. The analytical expressions of the longitudinal energies of quasibound levels (LEQBL) and the lifetimes of quasibound levels (LQBL) in symmetrical double-barrier (SDB) structures have been derived as a function of transverse wave vector and longitudinal magnetic fields perpendicular to interfaces. Based on our derived analytical expressions, the LEQBL and LQBL dependence upon transverse wave vector and longitudinal magnetic fields has been explored numerically for a SDB structure. Model calculations show that the LEQBL decrease monotonically and the LQBL shorten with increasing transverse wave vector, and each original LEQBL splits to a series of sub-LEQBL which shift nearly linearly toward the well bottom and the lifetimes of quasibound level series (LQBLS) shorten with increasing Landau-level indices and magnetic fields.

dPotFit: A computer program to fit diatomic molecule spectral data to potential energy functions

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.

2017-01-01

This paper describes program dPotFit, which performs least-squares fits of diatomic molecule spectroscopic data consisting of any combination of microwave, infrared or electronic vibrational bands, fluorescence series, and tunneling predissociation level widths, involving one or more electronic states and one or more isotopologs, and for appropriate systems, second virial coefficient data, to determine analytic potential energy functions defining the observed levels and other properties of each state. Four families of analytical potential functions are available for fitting in the current version of dPotFit: the Expanded Morse Oscillator (EMO) function, the Morse/Long-Range (MLR) function, the Double-Exponential/Long-Range (DELR) function, and the 'Generalized Potential Energy Function' (GPEF) of Šurkus, which incorporates a variety of polynomial functional forms. In addition, dPotFit allows sets of experimental data to be tested against predictions generated from three other families of analytic functions, namely, the 'Hannover Polynomial' (or "X-expansion") function, and the 'Tang-Toennies' and Scoles-Aziz 'HFD', exponential-plus-van der Waals functions, and from interpolation-smoothed pointwise potential energies, such as those obtained from ab initio or RKR calculations. dPotFit also allows the fits to determine atomic-mass-dependent Born-Oppenheimer breakdown functions, and singlet-state Λ-doubling, or 2Σ splitting radial strength functions for one or more electronic states. dPotFit always reports both the 95% confidence limit uncertainty and the "sensitivity" of each fitted parameter; the latter indicates the number of significant digits that must be retained when rounding fitted parameters, in order to ensure that predictions remain in full agreement with experiment. It will also, if requested, apply a "sequential rounding and refitting" procedure to yield a final parameter set defined by a minimum number of significant digits, while ensuring no significant loss of accuracy in the predictions yielded by those parameters.

Nonequilibrium Energy Transfer at Nanoscale: A Unified Theory from Weak to Strong Coupling

NASA Astrophysics Data System (ADS)

Wang, Chen; Ren, Jie; Cao, Jianshu

2015-07-01

Unraveling the microscopic mechanism of quantum energy transfer across two-level systems provides crucial insights to the optimal design and potential applications of low-dimensional nanodevices. Here, we study the non-equilibrium spin-boson model as a minimal prototype and develop a fluctuation-decoupled quantum master equation approach that is valid ranging from the weak to the strong system-bath coupling regime. The exact expression of energy flux is analytically established, which dissects the energy transfer as multiple boson processes with even and odd parity. Our analysis provides a unified interpretation of several observations, including coherence-enhanced heat flux and negative differential thermal conductance. The results will have broad implications for the fine control of energy transfer in nano-structural devices.

Scattering study of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction on an ab initio based analytical potential energy surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koner, Debasish; Panda, Aditya N., E-mail: adi07@iitg.ernet.in; Barrios, Lizandra

2016-01-21

Initial state selected dynamics of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + 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]{sup +} structure lying 0.72 eV below the Ne + NeH{sup +} asymptote is found to be the most stablemore » 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.« less

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

NASA Astrophysics Data System (ADS)

Luis, Josep M.; Duran, Miquel; Andrés, José L.

1997-08-01

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the field-free equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the so-called AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values.

Model and Analytic Processes for Export License Assessments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Sandra E.; Whitney, Paul D.; Weimar, Mark R.

2011-09-29

This paper represents the Department of Energy Office of Nonproliferation Research and Development (NA-22) Simulations, Algorithms and Modeling (SAM) Program's first effort to identify and frame analytical methods and tools to aid export control professionals in effectively predicting proliferation intent; a complex, multi-step and multi-agency process. The report focuses on analytical modeling methodologies that alone, or combined, may improve the proliferation export control license approval process. It is a follow-up to an earlier paper describing information sources and environments related to international nuclear technology transfer. This report describes the decision criteria used to evaluate modeling techniques and tools to determinemore » which approaches will be investigated during the final 2 years of the project. The report also details the motivation for why new modeling techniques and tools are needed. The analytical modeling methodologies will enable analysts to evaluate the information environment for relevance to detecting proliferation intent, with specific focus on assessing risks associated with transferring dual-use technologies. Dual-use technologies can be used in both weapons and commercial enterprises. A decision-framework was developed to evaluate which of the different analytical modeling methodologies would be most appropriate conditional on the uniqueness of the approach, data availability, laboratory capabilities, relevance to NA-22 and Office of Arms Control and Nonproliferation (NA-24) research needs and the impact if successful. Modeling methodologies were divided into whether they could help micro-level assessments (e.g., help improve individual license assessments) or macro-level assessment. Macro-level assessment focuses on suppliers, technology, consumers, economies, and proliferation context. Macro-level assessment technologies scored higher in the area of uniqueness because less work has been done at the macro level. An approach to developing testable hypotheses for the macro-level assessment methodologies is provided. The outcome of this works suggests that we should develop a Bayes Net for micro-level analysis and continue to focus on Bayes Net, System Dynamics and Economic Input/Output models for assessing macro-level problems. Simultaneously, we need to develop metrics for assessing intent in export control, including the risks and consequences associated with all aspects of export control.« less

76 FR 56193 - KAP Analytics, LLC ; Supplemental Notice That Initial Market-Based Rate Filing Includes Request...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-09-12

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. ER11-4440-000] KAP Analytics... 204 Authorization This is a supplemental notice in the above-referenced proceeding of KAP Analytics... eSubscription link on the Web site that enables subscribers to receive e-mail notification when a...

[Low level alpha activity measurements with pulse shape discrimination--the analytical system and its characteristics].

PubMed

Noguchi, M; Satoh, K; Higuchi, H

1984-12-01

Pulse shape discrimination of alpha and beta rays with liquid scintillation counting was investigated for the purpose of low level alpha activity measurements. Various liquid scintillators for pulse shape discrimination were examined by means of pulse rise time analysis. A new scintillator of low cost and of superior characteristics was found. The figure of merits better than 3.5 in rise time spectrum and the energy resolution better than 9% were obtained for carefully prepared samples. The background counting rate for a sample of 10 ml was reduced to 0.013 cpm/MeV in the range of alpha ray energy 5 to 7 MeV.

Autonomous Energy Grids: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kroposki, Benjamin D; Dall-Anese, Emiliano; Bernstein, Andrey

With much higher levels of distributed energy resources - variable generation, energy storage, and controllable loads just to mention a few - being deployed into power systems, the data deluge from pervasive metering of energy grids, and the shaping of multi-level ancillary-service markets, current frameworks to monitoring, controlling, and optimizing large-scale energy systems are becoming increasingly inadequate. This position paper outlines the concept of 'Autonomous Energy Grids' (AEGs) - systems that are supported by a scalable, reconfigurable, and self-organizing information and control infrastructure, can be extremely secure and resilient (self-healing), and self-optimize themselves in real-time for economic and reliable performancemore » while systematically integrating energy in all forms. AEGs rely on scalable, self-configuring cellular building blocks that ensure that each 'cell' can self-optimize when isolated from a larger grid as well as partaking in the optimal operation of a larger grid when interconnected. To realize this vision, this paper describes the concepts and key research directions in the broad domains of optimization theory, control theory, big-data analytics, and complex system modeling that will be necessary to realize the AEG vision.« less

Transition from the adiabatic to the sudden limit in core-level photoemission: A model study of a localized system

NASA Astrophysics Data System (ADS)

Lee, J. D.; Gunnarsson, O.; Hedin, L.

1999-09-01

We consider core electron photoemission in a localized system, where there is a charge transfer excitation. Examples are transition metal and rare earth compounds, chemisorption systems, and high-Tc compounds. The system is modeled by three electron levels, one core level, and two outer levels. In the initital state the core level and one outer level is filled (a spinless two-electron problem). This model system is embedded in a solid state environment, and the implications of our model system results for solid state photoemission are discussed. When the core hole is created, the more localized outer level (d) is pulled below the less localized level (L). The spectrum has a leading peak corresponding to a charge transfer between L and d (``shakedown''), and a satellite corresponding to no charge transfer. The model has a Coulomb interaction between these levels and the continuum states into which the core electron is emitted. The model is simple enough to allow an exact numerical solution, and with a separable potential an analytic solution. Analytic results are also obtained in lowest order perturbation theory, and in the high-energy limit of the semiclassical approximation. We calculate the ratio r(ω) between the weights of the satellite and the main peak as a function of the photon energy ω. The transition from the adiabatic to the sudden limit is found to take place for quite small kinetic energies of the photoelectron. For such small energies, the variation of the dipole matrix elements is substantial and described by the energy scale E~d. Without the coupling to the photoelectron, the corresponding ratio r0(ω) shows a smooth turn-on of the satellite intensity, due to the turn on of the dipole matrix element. The characteristic energy scales are E~d and the satellite excitation energy δE. When the interaction potential with the continuum states is introduced an energy scale E~s=1/(2R~2s) enters, where R~s is a length scale of the interaction (scattering) potential. At threshold there is typically a (weak) constructive interference between intrinsic and extrinsic contributions, and the ratio r(ω)/r0(ω) is larger than its limiting value for large ω. The interference becomes small or weakly destructive for photoelectron energies of the order E~s. For larger photoelectron energies r(ω)/r0(ω) therefore typically has a weak undershoot. If this undershoot is neglected, r(ω)/r0(ω) reaches its limiting value on the energy scale E~s for the parameter range considered here. In a ``shake-up'' scenario, where the two outer levels do not cross as the core hole is created, we instead find that r(ω)/r0(ω) is typically reduced for small ω by interference effects, as in the case of plasmon excitation. Even for this shake-down case, however, the results are very different from those for a simple metal, where plasmons dominate the picture. In particular, the adiabatic to sudden transition takes place at much lower energies in the case of a localized excitation. The reasons for the differences are briefly discussed.

Analysis of magnesium and copper in aluminum alloys with high repetition rate laser-ablation spark-induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

He, Xiaoyong; Dong, Bo; Chen, Yuqi; Li, Runhua; Wang, Fujuan; Li, Jiaoyang; Cai, Zhigang

2018-03-01

In order to improve the analytical speed and performance of laser-ablation based atomic emission spectroscopy, high repetition rate laser-ablation spark-induced breakdown spectroscopy (HRR LA-SIBS) was first developed. Magnesium and copper in aluminum alloys were analyzed with this technique. In the experiments, the fundamental output of an acousto-optically Q-switched Nd:YAG laser operated at 1 kHz repetition rate with low pulse energy and 120 ns pulse width was used to ablate the samples and the plasma emission was enhanced by spark discharge. The spectra were recorded with a compact fiber spectrometer with non-intensified charge-coupled device in non-gating mode. Different parameters relative with analytical performance, such as capacitance, voltage, laser pulse energy were optimized. Under current experimental conditions, calibration curves of magnesium and copper in aluminum alloys were built and limits of detection of them were determined to be 14.0 and 9.9 ppm by HRR LA-SIBS, respectively, which were 8-12 folds better than that achieved by HRR LA under similar experimental condition without spark discharge. The analytical sensitivities are close to those obtained with conventional LIBS but with improved analytical speed as well as possibility of using compact fiber spectrometer. Under high repetition rate operation, the noise level can be decreased and the analytical reproducibility can be improved obviously by averaging multiple measurements within short time. High repetition rate operation of laser-ablation spark-induced breakdown spectroscopy is very helpful for improving analytical speed. It is possible to find applications in fast elements analysis, especially fast two-dimension elemental mapping of solid samples.

The evaluation model of the enterprise energy efficiency based on DPSR.

PubMed

Wei, Jin-Yu; Zhao, Xiao-Yu; Sun, Xue-Shan

2017-05-08

The reasonable evaluation of the enterprise energy efficiency is an important work in order to reduce the energy consumption. In this paper, an effective energy efficiency evaluation index system is proposed based on DPSR (Driving forces-Pressure-State-Response) with the consideration of the actual situation of enterprises. This index system which covers multi-dimensional indexes of the enterprise energy efficiency can reveal the complete causal chain which includes the "driver forces" and "pressure" of the enterprise energy efficiency "state" caused by the internal and external environment, and the ultimate enterprise energy-saving "response" measures. Furthermore, the ANP (Analytic Network Process) and cloud model are used to calculate the weight of each index and evaluate the energy efficiency level. The analysis of BL Company verifies the feasibility of this index system and also provides an effective way to improve the energy efficiency at last.

POTENTIOLOGY (noun): study focusing on the development of new interatomic pair potential forms; sometimes pursued in an obsessive compulsive manner [The New Yorel Dictionary (2002, unpublished)].} IN SPECTROSCOPY: IT MATTERS

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.

2009-06-01

Spectroscopists have long attempted to summarize what they know about small molecules in terms of a knowledge of potential energy curves or surfaces. For most of the past century, this involved deducing polynomial-expansion force-field coefficients from energy level expressions fitted to experimental data, or for diatomic molecules, by generating tables of many-digit RKR turning points from such expressions. In recent years, however, it has become increasingly common either to use high-level ab initio calculations to compute the desired potentials, or to determine parametrized global analytic potential functions from direct fits to spectroscopic data. In the former case, this invoked a need for robust, flexible, compact, and `portable' analytic potentials for summarizing the information contained in the (sometimes very large numbers of) ab initio points, and making them `user friendly'. In the latter case, the same properties are required for potentials used in the least-squares fitting procedure. In both cases, there is also a cardinal need for potential function forms that extrapolate sensibly, beyond the range of the experimental data or ab initio points. This talk will describe some recent developments in this area, and make a case for what is arguably the `best' general-purpose analytic potential function form now available. Applications to both diatomic molecules and simple polyatomic molecules will be discussed. footnote

Study of Analytic Statistical Model for Decay of Light and Medium Mass Nuclei in Nuclear Fragmentation

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Wilson, John W.

1996-01-01

The angular momentum independent statistical decay model is often applied using a Monte-Carlo simulation to describe the decay of prefragment nuclei in heavy ion reactions. This paper presents an analytical approach to the decay problem of nuclei with mass number less than 60, which is important for galactic cosmic ray (GCR) studies. This decay problem of nuclei with mass number less than 60 incorporates well-known levels of the lightest nuclei (A less than 11) to improve convergence and accuracy. A sensitivity study of the model level density function is used to determine the impact on mass and charge distributions in nuclear fragmentation. This angular momentum independent statistical decay model also describes the momentum and energy distribution of emitted particles (n, p, d, t, h, and a) from a prefragment nucleus.

Computational Methodology for Absolute Calibration Curves for Microfluidic Optical Analyses

PubMed Central

Chang, Chia-Pin; Nagel, David J.; Zaghloul, Mona E.

2010-01-01

Optical fluorescence and absorption are two of the primary techniques used for analytical microfluidics. We provide a thorough yet tractable method for computing the performance of diverse optical micro-analytical systems. Sample sizes range from nano- to many micro-liters and concentrations from nano- to milli-molar. Equations are provided to trace quantitatively the flow of the fundamental entities, namely photons and electrons, and the conversion of energy from the source, through optical components, samples and spectral-selective components, to the detectors and beyond. The equations permit facile computations of calibration curves that relate the concentrations or numbers of molecules measured to the absolute signals from the system. This methodology provides the basis for both detailed understanding and improved design of microfluidic optical analytical systems. It saves prototype turn-around time, and is much simpler and faster to use than ray tracing programs. Over two thousand spreadsheet computations were performed during this study. We found that some design variations produce higher signal levels and, for constant noise levels, lower minimum detection limits. Improvements of more than a factor of 1,000 were realized. PMID:22163573

Nonlinear feedback control for high alpha flight

NASA Technical Reports Server (NTRS)

Stalford, Harold

1990-01-01

Analytical aerodynamic models are derived from a high alpha 6 DOF wind tunnel model. One detail model requires some interpolation between nonlinear functions of alpha. One analytical model requires no interpolation and as such is a completely continuous model. Flight path optimization is conducted on the basic maneuvers: half-loop, 90 degree pitch-up, and level turn. The optimal control analysis uses the derived analytical model in the equations of motion and is based on both moment and force equations. The maximum principle solution for the half-loop is poststall trajectory performing the half-loop in 13.6 seconds. The agility induced by thrust vectoring capability provided a minimum effect on reducing the maneuver time. By means of thrust vectoring control the 90 degrees pitch-up maneuver can be executed in a small place over a short time interval. The agility capability of thrust vectoring is quite beneficial for pitch-up maneuvers. The level turn results are based currently on only outer layer solutions of singular perturbation. Poststall solutions provide high turn rates but generate higher losses of energy than that of classical sustained solutions.

Characterizing China's energy consumption with selective economic factors and energy-resource endowment: a spatial econometric approach

NASA Astrophysics Data System (ADS)

Jiang, Lei; Ji, Minhe; Bai, Ling

2015-06-01

Coupled with intricate regional interactions, the provincial disparity of energy-resource endowment and other economic conditions in China have created spatially complex energy consumption patterns that require analyses beyond the traditional ones. To distill the spatial effect out of the resource and economic factors on China's energy consumption, this study recast the traditional econometric model in a spatial context. Several analytic steps were taken to reveal different aspects of the issue. Per capita energy consumption (AVEC) at the provincial level was first mapped to reveal spatial clusters of high energy consumption being located in either well developed or energy resourceful regions. This visual spatial autocorrelation pattern of AVEC was quantitatively tested to confirm its existence among Chinese provinces. A Moran scatterplot was employed to further display a relatively centralized trend occurring in those provinces that had parallel AVEC, revealing a spatial structure with attraction among high-high or low-low regions and repellency among high-low or low-high regions. By a comparison between the ordinary least square (OLS) model and its spatial econometric counterparts, a spatial error model (SEM) was selected to analyze the impact of major economic determinants on AVEC. While the analytic results revealed a significant positive correlation between AVEC and economic development, other determinants showed some intricate influential patterns. The provinces endowed with rich energy reserves were inclined to consume much more energy than those otherwise, whereas changing the economic structure by increasing the proportion of secondary and tertiary industries also tended to consume more energy. Both situations seem to underpin the fact that these provinces were largely trapped in the economies that were supported by technologies of low energy efficiency during the period, while other parts of the country were rapidly modernized by adopting advanced technologies and more efficient industries. On the other hand, institutional change (i.e., marketization) and innovation (i.e., technological progress) exerted positive impacts on AVEC improvement, as always expected in this and other studies. Finally, the model comparison indicated that SEM was capable of separating spatial effect from the error term of OLS, so as to improve goodness-of-fit and the significance level of individual determinants.

Strong-field two-photon transition by phase shaping

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Sangkyung; Lim, Jongseok; Ahn, Jaewook

2010-08-15

We demonstrate the ultrafast coherent control of a nonlinear two-photon absorption in a dynamically shifted energy level structure. We use a spectrotemporal laser-pulse shaping that is programed to preserve the resonant absorption condition during the intense laser-field interaction. Experiments carried out in the strong-field regime of two-photon absorption in the ground state of atomic cesium reveal that the analytically obtained offset and curvature of a laser spectrum compensate the effect of both static and dynamic energy shifts of the given light-atom interaction.

EDXRF as an alternative method for multielement analysis of tropical soils and sediments.

PubMed

Fernández, Zahily Herrero; Dos Santos Júnior, José Araújo; Dos Santos Amaral, Romilton; Alvarez, Juan Reinaldo Estevez; da Silva, Edvane Borges; De França, Elvis Joacir; Menezes, Rômulo Simões Cezar; de Farias, Emerson Emiliano Gualberto; do Nascimento Santos, Josineide Marques

2017-08-10

The quality assessment of tropical soils and sediments is still under discussion, with efforts being made on the part of governmental agencies to establish reference values. Energy dispersive X-ray fluorescence (EDXRF) is a potential analytical technique for quantifying diverse chemical elements in geological material without chemical treatment, primarily when it is performed at an appropriate metrological level. In this work, analytical curves were obtained by means of the analysis of geological reference materials (RMs), which allowed for the researchers to draw a comparison among the sources of analytical uncertainty. After having determined the quality assurance of the analytical procedure, the EDXRF method was applied to determine chemical elements in soils from the state of Pernambuco, Brazil. The regression coefficients of the analytical curves used to determine Al, Ca, Fe, K, Mg, Mn, Ni, Pb, Si, Sr, Ti, and Zn were higher than 0.99. The quality of the analytical procedure was demonstrated at a 95% confidence level, in which the estimated analytical uncertainties agreed with those from the RM's certificates of analysis. The analysis of diverse geological samples from Pernambuco indicated higher concentrations of Ni and Zn in sugarcane, with maximum values of 41 mg kg - 1 and 118 mg kg - 1 , respectively, and agricultural areas (41 mg kg - 1 and 127 mg kg - 1 , respectively). The trace element Sr was mainly enriched in urban soils with values of 400 mg kg - 1 . According to the results, the EDXRF method was successfully implemented, providing some chemical tracers for the quality assessment of tropical soils and sediments.

Excited-state quantum phase transitions in systems with two degrees of freedom: Level density, level dynamics, thermal properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stránský, Pavel; Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, 04510, México, D.F.; Macek, Michal

2014-06-15

Quantum systems with a finite number of freedom degrees f develop robust singularities in the energy spectrum of excited states as the system’s size increases to infinity. We analyze the general form of these singularities for low f, particularly f=2, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition. --more » Highlights: •ESQPTs found in infinite-size limit of systems with low numbers of freedom degrees f. •ESQPTs related to non-analytical evolutions of classical phase–space properties. •ESQPT signatures analyzed for general f, particularly f=2, extending known case f=1. •ESQPT signatures identified in smoothened density and flow of energy spectrum. •ESQPTs shown to induce a new type of thermodynamic anomalies.« less

Effect of Curvature on the Impact Damage Characteristics and Residual Strength of Composite Plates

NASA Technical Reports Server (NTRS)

Ambur, Damodar R.; Starnes, James H., Jr.

1998-01-01

The results of a study of the response and failure characteristics of thin, cylindrically curved, composite plates subjected to low-speed impact damage are presented. The results indicate that the plate radius and the plate thickness are important structural parameters that influence the nonlinear response of a plate for a given amount of impact energy. Analytical and experimental contact-force results are compared for several plates and the results correlate well. The impact-energy levels required to cause damage initiation and barely visible impact damage are a function of the plate radius for a given plate thickness. The impact-energy levels required to initiate impact damage for plates with a certain range of radii are greater than plates with other radii. The contact-force results corresponding to these impact-energy levels follow a similar trend. Residual strength results for plates with barely visible impact damage suggest that the compression-after-impact residual strength is also a function of plate radius. The residual strength of impact-damaged flat plates appears to be lower than the residual strength of the corresponding cylindrically curved plates.

Energy thresholds of discrete breathers in thermal equilibrium and relaxation processes.

PubMed

Ming, Yi; Ling, Dong-Bo; Li, Hui-Min; Ding, Ze-Jun

2017-06-01

So far, only the energy thresholds of single discrete breathers in nonlinear Hamiltonian systems have been analytically obtained. In this work, the energy thresholds of discrete breathers in thermal equilibrium and the energy thresholds of long-lived discrete breathers which can remain after a long time relaxation are analytically estimated for nonlinear chains. These energy thresholds are size dependent. The energy thresholds of discrete breathers in thermal equilibrium are the same as the previous analytical results for single discrete breathers. The energy thresholds of long-lived discrete breathers in relaxation processes are different from the previous results for single discrete breathers but agree well with the published numerical results known to us. Because real systems are either in thermal equilibrium or in relaxation processes, the obtained results could be important for experimental detection of discrete breathers.

Development of a Suite of Analytical Tools for Energy and Water Infrastructure Knowledge Discovery

NASA Astrophysics Data System (ADS)

Morton, A.; Piburn, J.; Stewart, R.; Chandola, V.

2017-12-01

Energy and water generation and delivery systems are inherently interconnected. With demand for energy growing, the energy sector is experiencing increasing competition for water. With increasing population and changing environmental, socioeconomic, and demographic scenarios, new technology and investment decisions must be made for optimized and sustainable energy-water resource management. This also requires novel scientific insights into the complex interdependencies of energy-water infrastructures across multiple space and time scales. To address this need, we've developed a suite of analytical tools to support an integrated data driven modeling, analysis, and visualization capability for understanding, designing, and developing efficient local and regional practices related to the energy-water nexus. This work reviews the analytical capabilities available along with a series of case studies designed to demonstrate the potential of these tools for illuminating energy-water nexus solutions and supporting strategic (federal) policy decisions.

Numerical Nuclear Second Derivatives on a Computing Grid: Enabling and Accelerating Frequency Calculations on Complex Molecular Systems.

PubMed

Yang, Tzuhsiung; Berry, John F

2018-06-04

The computation of nuclear second derivatives of energy, or the nuclear Hessian, is an essential routine in quantum chemical investigations of ground and transition states, thermodynamic calculations, and molecular vibrations. Analytic nuclear Hessian computations require the resolution of costly coupled-perturbed self-consistent field (CP-SCF) equations, while numerical differentiation of analytic first derivatives has an unfavorable 6 N ( N = number of atoms) prefactor. Herein, we present a new method in which grid computing is used to accelerate and/or enable the evaluation of the nuclear Hessian via numerical differentiation: NUMFREQ@Grid. Nuclear Hessians were successfully evaluated by NUMFREQ@Grid at the DFT level as well as using RIJCOSX-ZORA-MP2 or RIJCOSX-ZORA-B2PLYP for a set of linear polyacenes with systematically increasing size. For the larger members of this group, NUMFREQ@Grid was found to outperform the wall clock time of analytic Hessian evaluation; at the MP2 or B2LYP levels, these Hessians cannot even be evaluated analytically. We also evaluated a 156-atom catalytically relevant open-shell transition metal complex and found that NUMFREQ@Grid is faster (7.7 times shorter wall clock time) and less demanding (4.4 times less memory requirement) than an analytic Hessian. Capitalizing on the capabilities of parallel grid computing, NUMFREQ@Grid can outperform analytic methods in terms of wall time, memory requirements, and treatable system size. The NUMFREQ@Grid method presented herein demonstrates how grid computing can be used to facilitate embarrassingly parallel computational procedures and is a pioneer for future implementations.

Nonequilibrium Energy Transfer at Nanoscale: A Unified Theory from Weak to Strong Coupling

PubMed Central

Wang, Chen; Ren, Jie; Cao, Jianshu

2015-01-01

Unraveling the microscopic mechanism of quantum energy transfer across two-level systems provides crucial insights to the optimal design and potential applications of low-dimensional nanodevices. Here, we study the non-equilibrium spin-boson model as a minimal prototype and develop a fluctuation-decoupled quantum master equation approach that is valid ranging from the weak to the strong system-bath coupling regime. The exact expression of energy flux is analytically established, which dissects the energy transfer as multiple boson processes with even and odd parity. Our analysis provides a unified interpretation of several observations, including coherence-enhanced heat flux and negative differential thermal conductance. The results will have broad implications for the fine control of energy transfer in nano-structural devices. PMID:26152705

[Study on the discharge properties of xeon flash lamp and experimental measurement].

PubMed

Zhao, You-Quan; Miao, Pei-Liang; He, Feng; Gu, Jian; Zhai, Rui-Wei

2014-07-01

The Xenon flash lamp is a new type of light source for analytical instrument. The present paper analyzed the discharge process of xenon flash lamp, presented the discharge test system, and conducted experimental measurement of the voltage, current and optical pulse signal in the process of discharge. The results show that in the preliminary discharge, the free electron concentration was at a low level, so the energy was at a low level, then following the gas discharge, numerous free electrons formed in the lamp, resultin in the increase in the concentration of free electrons, therefore discharge current rised rapidly and voltage reduced. The lamp released photons to generate light pulse in the moment of ionic recombination, The pulse xenon lamp light energy output and spectral characteristic is related to electron energy in recombination and combination level of xenon, if the input energy and the energy consumption of the xenon lamp is inconsistent, it will lead to repeated capacitor charging and discharging and produce oscillation waveform. This paper is very useful for understanding the process of xenon lamp discharge, optimizing the driver circuit and the production of xenon flash lamp.

Measurements of continuum lowering in solid-density plasmas created from elements and compounds

DOE PAGES

Ciricosta, O.; Vinko, S. M.; Barbrel, B.; ...

2016-05-23

The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. In this study, we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffectedmore » by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. Lastly, the results have implications for the standard approaches to the equation of state calculations.« less

On the atomic-number similarity of the binding energies of electrons in filled shells of elements of the periodic table

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karpov, V. Ya.; Shpatakovskaya, G. V., E-mail: shpagalya@yandex.ru

An expression for the binding energies of electrons in the ground state of an atom is derived on the basis of the Bohr–Sommerfeld quantization rule within the Thomas–Fermi model. The validity of this relation for all elements from neon to uranium is tested within a more perfect quantum-mechanical model with and without the inclusion of relativistic effects, as well as with experimental binding energies. As a result, the ordering of electronic levels in filled atomic shells is established, manifested in an approximate atomic-number similarity. It is proposed to use this scaling property to analytically estimate the binding energies of electronsmore » in an arbitrary atom.« less

Experimental Results From the Thermal Energy Storage-1 (TES-1) Flight Experiment

NASA Technical Reports Server (NTRS)

Jacqmin, David

1995-01-01

The Thermal Energy Storage (TES) experiments are designed to provide data to help researchers understand the long-duration microgravity behavior of thermal energy storage fluoride salts that undergo repeated melting and freezing. Such data, which have never been obtained before, have direct application to space-based solar dynamic power systems. These power systems will store solar energy in a thermal energy salt, such as lithium fluoride (LiF) or a eutectic of lithium fluoride/calcium difluoride (LiF-CaF2) (which melts at a lower temperature). The energy will be stored as the latent heat of fusion when the salt is melted by absorbing solar thermal energy. The stored energy will then be extracted during the shade portion of the orbit, enabling the solar dynamic power system to provide constant electrical power over the entire orbit. Analytical computer codes have been developed to predict the performance of a spacebased solar dynamic power system. However, the analytical predictions must be verified experimentally before the analytical results can be used for future space power design applications. Four TES flight experiments will be used to obtain the needed experimental data. This article focuses on the flight results from the first experiment, TES-1, in comparison to the predicted results from the Thermal Energy Storage Simulation (TESSIM) analytical computer code.

Landau levels and magnetic oscillations in gapped Dirac materials with intrinsic Rashba interaction

NASA Astrophysics Data System (ADS)

Tsaran, V. Yu.; Sharapov, S. G.

2014-11-01

A new family of the low-buckled Dirac materials which includes silicene, germanene, etc. is expected to possess a more complicated sequence of Landau levels than in pristine graphene. Their energies depend, among other factors, on the strength of the intrinsic spin-orbit (SO) and Rashba SO couplings and can be tuned by an applied electric field Ez. We studied the influence of the intrinsic Rashba SO term on the energies of Landau levels using both analytical and numerical methods. The quantum magnetic oscillations of the density of states are also investigated. A specific feature of the oscillations is the presence of the beats with the frequency proportional to the field Ez. The frequency of the beats becomes also dependent on the carrier concentration when Rashba interaction is present allowing experimental determination of its strength.

N-nitrosamines as "special case" leachables in a metered dose inhaler drug product.

PubMed

Norwood, Daniel L; Mullis, James O; Feinberg, Thomas N; Davis, Letha K

2009-01-01

N-nitrosamines are chemical entities, some of which are considered to be possible human carcinogens, which can be found at trace levels in some types of foods, tobacco smoke, certain cosmetics, and certain types of rubber. N-nitrosamines are of regulatory concern as leachables in inhalation drug products, particularly metered dose inhalers, which incorporate rubber seals into their container closure systems. The United States Food and Drug Administration considers N-nitrosamines (along with polycyclic aromatic hydrocarbons and 2-mercaptobenzothiazole) to be "special case" leachables in inhalation drug products, meaning that there are no recognized safety or analytical thresholds and these compounds must therefore be identified and quantitated at the lowest practical level. This report presents the development of a quantitative analytical method for target volatile N-nitrosamines in a metered dose inhaler drug product, Atrovent HFA. The method incorporates a target analyte recovery procedure from the drug product matrix with analysis by gas chromatography/thermal energy analysis detection. The capability of the method was investigated with respect to specificity, linearity/range, accuracy (linearity of recovery), precision (repeatability, intermediate precision), limits of quantitation, standard/sample stability, and system suitability. Sample analyses showed that Atrovent HFA contains no target N-nitrosamines at the trace level of 1 ng/canister.

Topological nodal superconducting phases and topological phase transition in the hyperhoneycomb lattice

NASA Astrophysics Data System (ADS)

Bouhon, Adrien; Schmidt, Johann; Black-Schaffer, Annica M.

2018-03-01

We establish the topology of the spin-singlet superconducting states in the bare hyperhoneycomb lattice, and we derive analytically the full phase diagram using only symmetry and topology in combination with simple energy arguments. The phase diagram is dominated by two states preserving time-reversal symmetry. We find a line-nodal state dominating at low doping levels that is topologically nontrivial and exhibits surface Majorana flatbands, which we show perfectly match the bulk-boundary correspondence using the Berry phase approach. At higher doping levels, we find a fully gapped state with trivial topology. By analytically calculating the topological invariant of the nodal lines, we derive the critical point between the line-nodal and fully gapped states as a function of both pairing parameters and doping. We find that the line-nodal state is favored not only at lower doping levels but also if symmetry-allowed deformations of the lattice are present. Adding simple energy arguments, we establish that a fully gapped state with broken time-reversal symmetry likely appears covering the actual phase transition. We find this fully gapped state to be topologically trivial, while we find an additional point-nodal state at very low doing levels that also break time-reversal symmetry and has nontrivial topology with associated Fermi surface arcs. We eventually address the robustness of the phase diagram to generalized models also including adiabatic spin-orbit coupling, and we show how all but the point-nodal state are reasonably stable.

Density Functionals of Chemical Bonding

PubMed Central

Putz, Mihai V.

2008-01-01

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems. PMID:19325846

Multiscale computational modeling of a radiantly driven solar thermal collector

NASA Astrophysics Data System (ADS)

Ponnuru, Koushik

The objectives of the master's thesis are to present, discuss and apply sequential multiscale modeling that combines analytical, numerical (finite element-based) and computational fluid dynamic (CFD) analysis to assist in the development of a radiantly driven macroscale solar thermal collector for energy harvesting. The solar thermal collector is a novel green energy system that converts solar energy to heat and utilizes dry air as a working heat transfer fluid (HTF). This energy system has important advantages over competitive technologies: it is self-contained (no energy sources are needed), there are no moving parts, no oil or supplementary fluids are needed and it is environmentally friendly since it is powered by solar radiation. This work focuses on the development of multi-physics and multiscale models for predicting the performance of the solar thermal collector. Model construction and validation is organized around three distinct and complementary levels. The first level involves an analytical analysis of the thermal transpiration phenomenon and models for predicting the associated mass flow pumping that occurs in an aerogel membrane in the presence of a large thermal gradient. Within the aerogel, a combination of convection, conduction and radiation occurs simultaneously in a domain where the pore size is comparable to the mean free path of the gas molecules. CFD modeling of thermal transpiration is not possible because all the available commercial CFD codes solve the Navier Stokes equations only for continuum flow, which is based on the assumption that the net molecular mass diffusion is zero. However, thermal transpiration occurs in a flow regime where a non-zero net molecular mass diffusion exists. Thus these effects are modeled by using Sharipov's [2] analytical expression for gas flow characterized by high Knudsen number. The second level uses a detailed CFD model solving Navier Stokes equations for momentum, heat and mass transfer in the various components of the device. We have used state-of-the-art computational fluid dynamics (CFD) software, Flow3D (www.flow3d.com) to model the effects of multiple coupled physical processes including buoyancy driven flow from local temperature differences within the plenums, fluid-solid momentum and heat transfer, and coupled radiation exchange between the aerogel, top glazing and environment. In addition, the CFD models include both convection and radiation exchange between the top glazing and the environment. Transient and steady-state thermal models have been constructed using COMSOL Multiphysics. The third level consists of a lumped-element system model, which enables rapid parametric analysis and helps to develop an understanding of the system behavior; the mathematical models developed and multiple CFD simulations studies focus on simultaneous solution of heat, momentum, mass and gas volume fraction balances and succeed in accurate state variable distributions confirmed by experimental measurements.

Economic benefit evaluation for renewable energy transmitted by HVDC based on production simulation (PS) and analytic hierarchy process(AHP)

NASA Astrophysics Data System (ADS)

Zhang, Jinfang; Zheng, Kuan; Liu, Jun; Huang, Xinting

2018-02-01

In order to support North and West China’s RE (RE) development and enhance accommodation in reasonable high level, HVDC’s traditional operation curves need some change to follow the output characteristic of RE, which helps to shrink curtailment electricity and curtailment ratio of RE. In this paper, an economic benefit analysis method based on production simulation (PS) and Analytic hierarchy process (AHP) has been proposed. PS is the basic tool to analyze chosen power system operation situation, and AHP method could give a suitable comparison result among many candidate schemes. Based on four different transmission curve combinations, related economic benefit has been evaluated by PS and AHP. The results and related index have shown the efficiency of suggested method, and finally it has been validated that HVDC operation curve in following RE output mode could have benefit in decreasing RE curtailment level and improving economic operation.

Electron energy distribution function, effective electron temperature, and dust charge in the temporal afterglow of a plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

2016-05-15

Analytical expressions describing the variation of electron energy distribution function (EEDF) in an afterglow of a plasma are obtained. Especially, the case when the electron energy loss is mainly due to momentum-transfer electron-neutral collisions is considered. The study is carried out for different EEDFs in the steady state, including Maxwellian and Druyvesteyn distributions. The analytical results are not only obtained for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy but also for the case when the collisions are a power function of electron energy. Using analytical expressions for the EEDF, the effective electron temperaturemore » and charge of the dust particles, which are assumed to be present in plasma, are calculated for different afterglow durations. An analytical expression for the rate describing collection of electrons by dust particles for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy is also derived. The EEDF profile and, as a result, the effective electron temperature and dust charge are sufficiently different in the cases when the rate for momentum-transfer electron-neutral collisions is independent on electron energy and when the rate is a power function of electron energy.« less

Solution of the Quantum Harmonic Oscillator Plus a Delta-Function Potential at the Origin: The "Oddness" of Its Even-Parity Solutions

ERIC Educational Resources Information Center

Viana-Gomes, J.; Peres, N. M. R.

2011-01-01

We derive the energy levels associated with the even-parity wavefunctions of the harmonic oscillator with an additional delta-function potential at the origin. Our results bring to the attention of students a non-trivial and analytical example of a modification of the usual harmonic oscillator potential, with emphasis on the modification of the…

Analytic Morse/long-range potential energy surfaces and "adiabatic-hindered-rotor" treatment for a symmetric top-linear molecule dimer: A case study of CH3F-H2

NASA Astrophysics Data System (ADS)

Zhang, Xiao-Long; Ma, Yong-Tao; Zhai, Yu; Li, Hui

2018-03-01

A first effective six-dimensional ab initio potential energy surface (PES) for CH3F-H2 which explicitly includes the intramolecular Q3 stretching normal mode of the CH3F monomer is presented. The electronic structure computations have been carried out at the explicitly correlated coupled cluster level of theory [CCSD(T)-F12a] with an augmented correlation-consistent triple zeta basis set. Five-dimensional analytical intermolecular PESs for ν3(CH3F) = 0 and 1 are then obtained by fitting the vibrationally averaged potentials to the Morse/Long-Range (MLR) potential function form. The MLR function form is applied to the nonlinear molecule-linear molecule case for the first time. These fits to 25 015 points have root-mean-square deviations of 0.74 cm-1 and 0.082 cm-1 for interaction energies less than 0.0 cm-1. Using the adiabatic hindered-rotor approximation, three-dimensional PESs for CH3F-paraH2 are generated from the 5D PESs over all possible orientations of the hydrogen monomer. The infrared and microwave spectra for CH3F-paraH2 dimer are predicted for the first time. These analytic PESs can be used for modeling the dynamical behavior in CH3F-(H2)N clusters, including the possible appearance of microscopic superfluidity.

Modeling elasto-viscoplasticity in a consistent phase field framework

DOE PAGES

Cheng, Tian -Le; Wen, You -Hai; Hawk, Jeffrey A.

2017-05-19

Existing continuum level phase field plasticity theories seek to solve plastic strain by minimizing the shear strain energy. However, rigorously speaking, for thermodynamic consistency it is required to minimize the total strain energy unless there is proof that hydrostatic strain energy is independent of plastic strain which is unfortunately absent. In this work, we extend the phase-field microelasticity theory of Khachaturyan et al. by minimizing the total elastic energy with constraint of incompressibility of plastic strain. We show that the flow rules derived from the Ginzburg-Landau type kinetic equation can be in line with Odqvist's law for viscoplasticity and Prandtl-Reussmore » theory. Free surfaces (external surfaces or internal cracks/voids) are treated in the model. Deformation caused by a misfitting spherical precipitate in an elasto-plastic matrix is studied by large-scale three-dimensional simulations in four different regimes in terms of the matrix: (a) elasto-perfectly-plastic, (b) elastoplastic with linear hardening, (c) elastoplastic with power-law hardening, and (d) elasto-perfectly-plastic with a free surface. The results are compared with analytical/numerical solutions of Lee et al. for (a-c) and analytical solution derived in this work for (d). Additionally, the J integral of a fixed crack is calculated in the phase-field model and discussed in the context of fracture mechanics.« less

Modeling elasto-viscoplasticity in a consistent phase field framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, Tian -Le; Wen, You -Hai; Hawk, Jeffrey A.

Existing continuum level phase field plasticity theories seek to solve plastic strain by minimizing the shear strain energy. However, rigorously speaking, for thermodynamic consistency it is required to minimize the total strain energy unless there is proof that hydrostatic strain energy is independent of plastic strain which is unfortunately absent. In this work, we extend the phase-field microelasticity theory of Khachaturyan et al. by minimizing the total elastic energy with constraint of incompressibility of plastic strain. We show that the flow rules derived from the Ginzburg-Landau type kinetic equation can be in line with Odqvist's law for viscoplasticity and Prandtl-Reussmore » theory. Free surfaces (external surfaces or internal cracks/voids) are treated in the model. Deformation caused by a misfitting spherical precipitate in an elasto-plastic matrix is studied by large-scale three-dimensional simulations in four different regimes in terms of the matrix: (a) elasto-perfectly-plastic, (b) elastoplastic with linear hardening, (c) elastoplastic with power-law hardening, and (d) elasto-perfectly-plastic with a free surface. The results are compared with analytical/numerical solutions of Lee et al. for (a-c) and analytical solution derived in this work for (d). Additionally, the J integral of a fixed crack is calculated in the phase-field model and discussed in the context of fracture mechanics.« less

Ultrahigh 6D-brightness electron beams for the light sources of the next generation

NASA Astrophysics Data System (ADS)

Habib, Fahim; Manahan, Grace G.; Scherkl, Paul; Heinemann, Thomas; Sheng, Z. M.; Bruhwiler, D. L.; Cary, J. R.; Rosenzweig, J. B.; Hidding, Bernhard

2017-10-01

The plasma photocathode mechanism (aka Trojan Horse) enables a path towards electron beams with nm-level normalized emittance and kA range peak currents, hence ultrahigh 5D-brightness. This ultrahigh 5D-brightness beams hold great prospects to realize laboratory scale free-electron-lasers. However, the GV/m-accelerating gradient in plasma accelerators leads to substantial energy chirp and spread. The large energy spread is a major show-stopper towards key application such as the free-electron-laser. Here we present a novel method for energy chirp compensation which takes advantage of tailored beam loading due to a second ``escort'' bunch released via plasma photocathode. The escort bunch reverses the accelerating field locally at the trapping position of the ultrahigh 5D-brightness beam. This induces a counter-clockwise rotation within the longitudinal phase space and allows to compensate the chirp completely. Analytical scaling predicts energy spread values below 0.01 percentage level. Ultrahigh 5D-brightness combined with minimized energy spread opens a path towards witness beams with unprecedented ultrahigh 6D-brightness.

[Study on synthesis and matching degree of energy level of terbium complexes using o-fluoro-benzoic acid as ligand].

PubMed

Tao, Dong-Liang; Zhang, Kun; Zhang, Hong; Cui, Yu-Min; Xu, Yi-Zhuang; Liu, Yu-Hai

2014-04-01

Tb(2-FBA)3 x 2H2O and Tb(2-FBA)3 phen were synthesized using o-fluoro-benzoic acid (2-FBA) as the first ligand, and 1,10-phenanthroline (phen) as the second ligand. Elemental analysis and IR spectra were employed to characterize the molecular composition of the two kinds of lanthanide complexes. The UV absorption spectra with same concentration show that the second ligand phen of Tb(2-FBA)3 phen absorbs the portion of the UV light instead of the first ligand 2-FBA. Liquid fluorescence spectra with same concentration show that the fluorescence intensity of Tb(2-FBA)3 x 2H2O is higher than that of Tb (2-FBA)3 phen. The analytical results show that the energy level of 2-FBA matches the lowest excited state energy level of Tb3+ (5D4) better than that of phen. The O-H oscillation of the crystal water in Tb(2-FBA)3 x 2H2O will greatly consume the absorbed energy by ligands, and cause the fluorescence intensity of Tb(2-FBA)3 x 2H2O significantly decline. The energy level of triplet state of the first ligand 2-FBA corresponding to the absorption peak 273 nm has poor matching degree with the 5D4 energy level of Tb3+. In this case, the emission intensity of Tb(2-FBA)3 x 2H2O is still stronger than that of Tb(2-FBA)3 phen. It illustrates that the energy level of the triplet state of the first ligand 2-FBA corresponding to 252 nm has much better matching degree with the lowest excited state of 5D4 energy level of Tb3+ than that of phen. It is the only way to compensate for energy loss by thermal vibration of water molecules and low energy transfer efficiency for poor matching degree between the energy level of corresponding to 273 nm of the first ligand 2-FBA and 5D4 energy level of Tb3+. By combining UV absorption spectra with fluorescence spectra of lanthanide complexes to qualitatively analyze energy level of ligands, the contribution of different types of ligands to the fluorescence properties can be preliminarily understood.

Analytical mass formula and nuclear surface properties in the ETF approximation. Part II: asymmetric nuclei

NASA Astrophysics Data System (ADS)

Aymard, François; Gulminelli, Francesca; Margueron, Jérôme

2016-08-01

We have recently addressed the problem of the determination of the nuclear surface energy for symmetric nuclei in the framework of the extended Thomas-Fermi (ETF) approximation using Skyrme functionals. We presently extend this formalism to the case of asymmetric nuclei and the question of the surface symmetry energy. We propose an approximate expression for the diffuseness and the surface energy. These quantities are analytically related to the parameters of the energy functional. In particular, the influence of the different equation of state parameters can be explicitly quantified. Detailed analyses of the different energy components (local/non-local, isoscalar/isovector, surface/curvature and higher order) are also performed. Our analytical solution of the ETF integral improves previous models and leads to a precision of better than 200 keV per nucleon in the determination of the nuclear binding energy for dripline nuclei.

Approximation method for a spherical bound system in the quantum plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mehramiz, A.; Sobhanian, S.; Mahmoodi, J.

2010-08-15

A system of quantum hydrodynamic equations has been used for investigating the dielectric tensor and dispersion equation of a semiconductor as a quantum magnetized plasma. Dispersion relations and their modifications due to quantum effects are derived for both longitudinal and transverse waves. The number of states and energy levels are analytically estimated for a spherical bound system embedded in a semiconductor quantum plasma. The results show that longitudinal waves decay rapidly and do not interact with the spherical bound system. The energy shifts caused by the spin-orbit interaction and the Zeeman effect are calculated.

Penning Ionization Electron Spectroscopy in Glow Discharge: A New Dimension for Gas Chromatography Detectors

NASA Technical Reports Server (NTRS)

Sheverev, V. A.; Khromov, N. A.; Kojiro, D. R.; Fonda, Mark (Technical Monitor)

2002-01-01

Admixtures to helium of 100 ppm and 5 ppm of nitrogen, and 100 ppm and 10 ppm of carbon monoxide were identified and measured in the helium discharge afterglow using an electrical probe placed into the plasma. For nitrogen and carbon monoxide gases, the measured electron energy spectra display distinct characteristic peaks (fingerprints). Location of the peaks on the energy scale is determined by the ionization energies of the analyte molecules. Nitrogen and carbon monoxide fingerprints were also observed in a binary mixture of these gases in helium, and the relative concentration analytes has been predicted. The technically simple and durable method is considered a good candidate for a number of analytical applications, and in particular, in GC and for analytical flight instrumentation.

Quenching And Luminescence Efficiency Of Nd3+ In YAG

NASA Astrophysics Data System (ADS)

Lupei, Voicu; Lupei, Aurelia; Georgescu, Serban; Ionescu, Christian I.; Yen, William M.

1989-05-01

The effect of the concentration luminescence quenching of the 4F 3/2, level of Nd3+ in YAG on the relative efficiency is presented. Based on the analysis of the decay curves in terms of the energy transfer theory, an analytical expression for the relative luminescence efficiency is obtained. In the low concentration range (up to q,1.5 at % Nd3+), the efficiency linearly decreases when Nd3+ concentration increases. It is also stressed that pairs quenching contribute about 20 % to the nonradiative energy transfer losses. Quantum efficiency of luminescence is an important parameter for the characterization of laser active media; its lowering is due to either multiphonon relaxation or energy transfer processes. The multiphonon non-radiative probability depends on the energy gap between levels, on the phonon energy and temperature; usually at low activator doping it is practically independent on concentration. On the other hand, energy transfer losses show a marked dependence on activator concentration, a fact that severely limits the range of useful con-centration of active centers in some laser crystals. In the YAG:Nd case the minimum energy gap between the Stark components of the 4F,I.) and the next lower level 4F15/2 is of about 4700 cm-1. Since in YAG tree phonons most effdbtively coupled to the Rare pi.th ions have an energy of 1, 700 cm-1, the probability for multiphonon relaxation from the 'F3/, level, even at room temperature, is very low and therefore for low Nd 3+ concentrations quantum efficiency is expected to be close to 1.

NREL’s Advanced Analytics Research for Buildings – Social Media Version

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

Forty percent of the total energy consumption in the United States comes from buildings. Working together, we can dramatically shrink that number. NREL’s advanced analytics research has already proven to reduce energy use, save money, and stabilize the grid.

Airside HVAC BESTEST: HVAC Air-Distribution System Model Test Cases for ASHRAE Standard 140

DOE Office of Scientific and Technical Information (OSTI.GOV)

Judkoff, Ronald; Neymark, Joel; Kennedy, Mike D.

This paper summarizes recent work to develop new airside HVAC equipment model analytical verification test cases for ANSI/ASHRAE Standard 140, Standard Method of Test for the Evaluation of Building Energy Analysis Computer Programs. The analytical verification test method allows comparison of simulation results from a wide variety of building energy simulation programs with quasi-analytical solutions, further described below. Standard 140 is widely cited for evaluating software for use with performance-path energy efficiency analysis, in conjunction with well-known energy-efficiency standards including ASHRAE Standard 90.1, the International Energy Conservation Code, and other international standards. Airside HVAC Equipment is a common area ofmore » modelling not previously explicitly tested by Standard 140. Integration of the completed test suite into Standard 140 is in progress.« less

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients.

PubMed

Yamamoto, Takeshi

2008-12-28

Conventional quantum chemical solvation theories are based on the mean-field embedding approximation. That is, the electronic wavefunction is calculated in the presence of the mean field of the environment. In this paper a direct quantum mechanical/molecular mechanical (QM/MM) analog of such a mean-field theory is formulated based on variational and perturbative frameworks. In the variational framework, an appropriate QM/MM free energy functional is defined and is minimized in terms of the trial wavefunction that best approximates the true QM wavefunction in a statistically averaged sense. Analytical free energy gradient is obtained, which takes the form of the gradient of effective QM energy calculated in the averaged MM potential. In the perturbative framework, the above variational procedure is shown to be equivalent to the first-order expansion of the QM energy (in the exact free energy expression) about the self-consistent reference field. This helps understand the relation between the variational procedure and the exact QM/MM free energy as well as existing QM/MM theories. Based on this, several ways are discussed for evaluating non-mean-field effects (i.e., statistical fluctuations of the QM wavefunction) that are neglected in the mean-field calculation. As an illustration, the method is applied to an S(N)2 Menshutkin reaction in water, NH(3)+CH(3)Cl-->NH(3)CH(3) (+)+Cl(-), for which free energy profiles are obtained at the Hartree-Fock, MP2, B3LYP, and BHHLYP levels by integrating the free energy gradient. Non-mean-field effects are evaluated to be <0.5 kcal/mol using a Gaussian fluctuation model for the environment, which suggests that those effects are rather small for the present reaction in water.

Effect of Particle Damping on an Acoustically Excited Curved Vehicle Panel Structure with varied Equipment Assemblies

NASA Technical Reports Server (NTRS)

Parsons, David; Smith, Andrew; Knight, Brent; Hunt, Ron; LaVerde, Bruce; Craigmyle, Ben

2012-01-01

Particle dampers provide a mechanism for diverting energy away from resonant structural vibrations. This experimental study provides data from trials to determine how effective use of these dampers might be for equipment mounted to a curved orthogrid vehicle panel. Trends for damping are examined for variations in damper fill level, component mass, and excitation energy. A significant response reduction at the component level would suggest that comparatively small, thoughtfully placed, particle dampers might be advantageously used in vehicle design. The results of this test will be compared with baseline acoustic response tests and other follow-on testing involving a range of isolation and damping methods. Instrumentation consisting of accelerometers, microphones, and still photography data will be collected to correlate with the analytical results.

Energy harvesting efficiency optimization via varying the radius of curvature of a piezoelectric THUNDER

NASA Astrophysics Data System (ADS)

Wang, Fengxia; Wang, Zengmei; Soroush, Mahmoudiandehkordi; Abedini, Amin

2016-09-01

In this work the energy harvesting performance of a piezoelectric curved energy generator (THin layer UNimorph DrivER (THUNDER)) is studied via experimental and analytical methods. The analytical model of the THUNDER is created based on the linear mechanical electrical constitutive law of the piezoelectric material, the linear elastic constitutive law of the substrate, and the Euler-Bernoulli beam theory. With these linear modal functions, the Rayleigh-Ritz approach was used to obtain the reduced mechanical-electrical coupled modulation equations. The analytical model is verified by the experimental results. Both the experimental and analytical results of the THUNDER’s AC power output, DC power output with Rectifier Bridge and a capacitor, as well as the power output with a microcontroller energy harvesting circuit are reported. Based on the theoretical model, the analytical solution of the DC power is derived in terms of the vibration amplitude, frequency, and the electrical load. To harvest energy from low-frequency vibration source by a piezoelectric generator requires the piezoelectric device possessing low resonance frequency and good flexibility. The THUNDER developed by Langley Research Center exhibits high power when it is used as an energy generator and large displacement when it is used as an actuator. Compared to the less flexible PZT, although THUNDER is more difficult to model, THUNDER has better vibration absorption capacity and higher energy recovery efficiency. The effect of the THUNDER’s radius of curvature on energy harvesting efficiency is mainly investigated. We set the THUNDER’s radius of curvature as a dynamic tuning parameter which can tune the piezoelectric generators’ frequency with the source excitation frequency.

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

PubMed

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

2016-08-26

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

Streamflow variability and optimal capacity of run-of-river hydropower plants

NASA Astrophysics Data System (ADS)

Basso, S.; Botter, G.

2012-10-01

The identification of the capacity of a run-of-river plant which allows for the optimal utilization of the available water resources is a challenging task, mainly because of the inherent temporal variability of river flows. This paper proposes an analytical framework to describe the energy production and the economic profitability of small run-of-river power plants on the basis of the underlying streamflow regime. We provide analytical expressions for the capacity which maximize the produced energy as a function of the underlying flow duration curve and minimum environmental flow requirements downstream of the plant intake. Similar analytical expressions are derived for the capacity which maximize the economic return deriving from construction and operation of a new plant. The analytical approach is applied to a minihydro plant recently proposed in a small Alpine catchment in northeastern Italy, evidencing the potential of the method as a flexible and simple design tool for practical application. The analytical model provides useful insight on the major hydrologic and economic controls (e.g., streamflow variability, energy price, costs) on the optimal plant capacity and helps in identifying policy strategies to reduce the current gap between the economic and energy optimizations of run-of-river plants.

An analytical model for scanning electron microscope Type I magnetic contrast with energy filtering

NASA Astrophysics Data System (ADS)

Chim, W. K.

1994-02-01

In this article, a theoretical model for type I magnetic contrast calculations in the scanning electron microscope with energy filtering is presented. This model uses an approximate form of the secondary electron (SE) energy distribution by Chung and Everhart [M. S. Chung and T. E. Everhart, J. Appl. Phys. 45, 707 (1974). Closed form analytical expressions for the contrast and quality factors, which take into consideration the work function and field-distance integral of the material being studied, are obtained. This analytical model is compared with that of a more accurate numerical model. Results showed that the contrast and quality factors for the analytical model differed by not more than 20% from the numerical model, with the actual difference depending on the range of filtered SE energies considered. This model has also been extended to the situation of a two-detector (i.e., detector A and B) configuration, in which enhanced magnetic contrast and quality factor can be obtained by operating in the ``A-B'' mode.

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

DOE PAGES

Filatov, Michael; Liu, Fang; Martínez, Todd J.

2017-07-21

The state-averaged (SA) spin restricted ensemble referenced Kohn-Sham (REKS) method and its state interaction (SI) extension, SI-SA-REKS, enable one to describe correctly the shape of the ground and excited potential energy surfaces of molecules undergoing bond breaking/bond formation reactions including features such as conical intersections crucial for theoretical modeling of non-adiabatic reactions. Until recently, application of the SA-REKS and SI-SA-REKS methods to modeling the dynamics of such reactions was obstructed due to the lack of the analytical energy derivatives. Here, the analytical derivatives of the individual SA-REKS and SI-SA-REKS energies are derived. The final analytic gradient expressions are formulated entirelymore » in terms of traces of matrix products and are presented in the form convenient for implementation in the traditional quantum chemical codes employing basis set expansions of the molecular orbitals. Finally, we will describe the implementation and benchmarking of the derived formalism in a subsequent article of this series.« less

Solar Data and Tools: Resources for Researchers, Industry, and Developers

DOE Office of Scientific and Technical Information (OSTI.GOV)

2016-04-01

In partnership with the U.S. Department of Energy SunShot Initiative, the National Renewable Energy Laboratory (NREL) has created a suite of analytical tools and data that can inform decisions about implementing solar and that are increasingly forming the basis of private-sector tools and services to solar consumers. The following solar energy data sets and analytical tools are available free to the public.

Energy Optimal Path Planning: Integrating Coastal Ocean Modelling with Optimal Control

NASA Astrophysics Data System (ADS)

Subramani, D. N.; Haley, P. J., Jr.; Lermusiaux, P. F. J.

2016-02-01

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. 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 that govern their stochastic time-optimal reachability fronts 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. The accuracy and efficiency of the DO level-set equations for solving the governing stochastic level-set reachability fronts are quantitatively assessed, including comparisons with independent semi-analytical solutions. Energy-optimal missions are studied in wind-driven barotropic quasi-geostrophic double-gyre circulations, and in realistic data-assimilative re-analyses of multiscale coastal ocean flows. The latter re-analyses are obtained from multi-resolution 2-way nested primitive-equation simulations of tidal-to-mesoscale dynamics in the Middle Atlantic Bight and Shelbreak Front region. The effects of tidal currents, strong wind events, coastal jets, and shelfbreak fronts on the energy-optimal paths are illustrated and quantified. Results showcase the opportunities for longer-duration missions that intelligently utilize the ocean environment to save energy, rigorously integrating ocean forecasting with optimal control of autonomous vehicles.

Reducing Conservatism of Analytic Transient Response Bounds via Shaping Filters

NASA Technical Reports Server (NTRS)

Kwan, Aiyueh; Bedrossian, Nazareth; Jan, Jiann-Woei; Grigoriadis, Karolos; Hua, Tuyen (Technical Monitor)

1999-01-01

Recent results show that the peak transient response of a linear system to bounded energy inputs can be computed using the energy-to-peak gain of the system. However, analytically computed peak response bound can be conservative for a class of class bounded energy signals, specifically pulse trains generated from jet firings encountered in space vehicles. In this paper, shaping filters are proposed as a Methodology to reduce the conservatism of peak response analytic bounds. This Methodology was applied to a realistic Space Station assembly operation subject to jet firings. The results indicate that shaping filters indeed reduce the predicted peak response bounds.

Fluid manifold design for a solar energy storage tank

NASA Technical Reports Server (NTRS)

Humphries, W. R.; Hewitt, H. C.; Griggs, E. I.

1975-01-01

A design technique for a fluid manifold for use in a solar energy storage tank is given. This analytical treatment generalizes the fluid equations pertinent to manifold design, giving manifold pressures, velocities, and orifice pressure differentials in terms of appropriate fluid and manifold geometry parameters. Experimental results used to corroborate analytical predictions are presented. These data indicate that variations in discharge coefficients due to variations in orifices can cause deviations between analytical predictions and actual performance values.

Automated Deployment of Advanced Controls and Analytics in Buildings

NASA Astrophysics Data System (ADS)

Pritoni, Marco

Buildings use 40% of primary energy in the US. Recent studies show that developing energy analytics and enhancing control strategies can significantly improve their energy performance. However, the deployment of advanced control software applications has been mostly limited to academic studies. Larger-scale implementations are prevented by the significant engineering time and customization required, due to significant differences among buildings. This study demonstrates how physics-inspired data-driven models can be used to develop portable analytics and control applications for buildings. Specifically, I demonstrate application of these models in all phases of the deployment of advanced controls and analytics in buildings: in the first phase, "Site Preparation and Interface with Legacy Systems" I used models to discover or map relationships among building components, automatically gathering metadata (information about data points) necessary to run the applications. During the second phase: "Application Deployment and Commissioning", models automatically learn system parameters, used for advanced controls and analytics. In the third phase: "Continuous Monitoring and Verification" I utilized models to automatically measure the energy performance of a building that has implemented advanced control strategies. In the conclusions, I discuss future challenges and suggest potential strategies for these innovative control systems to be widely deployed in the market. This dissertation provides useful new tools in terms of procedures, algorithms, and models to facilitate the automation of deployment of advanced controls and analytics and accelerate their wide adoption in buildings.

Universality and Thouless energy in the supersymmetric Sachdev-Ye-Kitaev model

NASA Astrophysics Data System (ADS)

García-García, Antonio M.; Jia, Yiyang; Verbaarschot, Jacobus J. M.

2018-05-01

We investigate the supersymmetric Sachdev-Ye-Kitaev (SYK) model, N Majorana fermions with infinite range interactions in 0 +1 dimensions. We have found that, close to the ground state E ≈0 , discrete symmetries alter qualitatively the spectral properties with respect to the non-supersymmetric SYK model. The average spectral density at finite N , which we compute analytically and numerically, grows exponentially with N for E ≈0 . However the chiral condensate, which is normalized with respect the total number of eigenvalues, vanishes in the thermodynamic limit. Slightly above E ≈0 , the spectral density grows exponentially with the energy. Deep in the quantum regime, corresponding to the first O (N ) eigenvalues, the average spectral density is universal and well described by random matrix ensembles with chiral and superconducting discrete symmetries. The dynamics for E ≈0 is investigated by level fluctuations. Also in this case we find excellent agreement with the prediction of chiral and superconducting random matrix ensembles for eigenvalue separations smaller than the Thouless energy, which seems to scale linearly with N . Deviations beyond the Thouless energy, which describes how ergodicity is approached, are universally characterized by a quadratic growth of the number variance. In the time domain, we have found analytically that the spectral form factor g (t ), obtained from the connected two-level correlation function of the unfolded spectrum, decays as 1 /t2 for times shorter but comparable to the Thouless time with g (0 ) related to the coefficient of the quadratic growth of the number variance. Our results provide further support that quantum black holes are ergodic and therefore can be classified by random matrix theory.

The Thick Level-Set model for dynamic fragmentation

DOE PAGES

Stershic, Andrew J.; Dolbow, John E.; Moës, Nicolas

2017-01-04

The Thick Level-Set (TLS) model is implemented to simulate brittle media undergoing dynamic fragmentation. This non-local model is discretized by the finite element method with damage represented as a continuous field over the domain. A level-set function defines the extent and severity of damage, and a length scale is introduced to limit the damage gradient. Numerical studies in one dimension demonstrate that the proposed method reproduces the rate-dependent energy dissipation and fragment length observations from analytical, numerical, and experimental approaches. In conclusion, additional studies emphasize the importance of appropriate bulk constitutive models and sufficient spatial resolution of the length scale.

An analytical model of leakage neutron equivalent dose for passively-scattered proton radiotherapy and validation with measurements.

PubMed

Schneider, Christopher; Newhauser, Wayne; Farah, Jad

2015-05-18

Exposure to stray neutrons increases the risk of second cancer development after proton therapy. Previously reported analytical models of this exposure were difficult to configure and had not been investigated below 100 MeV proton energy. The purposes of this study were to test an analytical model of neutron equivalent dose per therapeutic absorbed dose  at 75 MeV and to improve the model by reducing the number of configuration parameters and making it continuous in proton energy from 100 to 250 MeV. To develop the analytical model, we used previously published H/D values in water from Monte Carlo simulations of a general-purpose beamline for proton energies from 100 to 250 MeV. We also configured and tested the model on in-air neutron equivalent doses measured for a 75 MeV ocular beamline. Predicted H/D values from the analytical model and Monte Carlo agreed well from 100 to 250 MeV (10% average difference). Predicted H/D values from the analytical model also agreed well with measurements at 75 MeV (15% average difference). The results indicate that analytical models can give fast, reliable calculations of neutron exposure after proton therapy. This ability is absent in treatment planning systems but vital to second cancer risk estimation.

Effects of space environment on composites: An analytical study of critical experimental parameters

NASA Technical Reports Server (NTRS)

Gupta, A.; Carroll, W. F.; Moacanin, J.

1979-01-01

A generalized methodology currently employed at JPL, was used to develop an analytical model for effects of high-energy electrons and interactions between electron and ultraviolet effects. Chemical kinetic concepts were applied in defining quantifiable parameters; the need for determining short-lived transient species and their concentration was demonstrated. The results demonstrates a systematic and cost-effective means of addressing the issues and show qualitative and quantitative, applicable relationships between space radiation and simulation parameters. An equally important result is identification of critical initial experiments necessary to further clarify the relationships. Topics discussed include facility and test design; rastered vs. diffuse continuous e-beam; valid acceleration level; simultaneous vs. sequential exposure to different types of radiation; and interruption of test continuity.

Distributed reacceleration of cosmic rays

NASA Technical Reports Server (NTRS)

Wandel, Amri; Eichler, David; Letaw, John R.; Silberberg, Rein; Tsao, C. H.

1985-01-01

A model is developed in which cosmic rays, in addition to their initial acceleration by a strong shock, are continuously reaccelerated while propagating through the Galaxy. The equations describing this acceleration scheme are solved analytically and numerically. Solutions for the spectra of primary and secondary cosmic rays are given in a closed analytic form, allowing a rapid search in parameter space for viable propagation models with distributed reeacceleration included. The observed boron-to-carbon ratio can be reproduced by the reacceleration theory over a range of escape parameters, some of them quite different from the standard leaky-box model. It is also shown that even a very modest amount of reacceleration by strong shocks causes the boron-to-carbon ratio to level off at sufficiently high energies.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwartz, Jesse D.M.

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 ofmore » 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 Management (AHM) program, and developed recommendations for the structure and function of a similar wind-facility related program. We provided a straw-man implementation of the analytical framework based on assumptions for APWRA-wide golden eagle fatalities, and presented a statistical examination of the model performance. APWRA-wide fatality rates appear substantial at all scales examined from the local APWRA population to the Bird Conservation Region. Documented fatality rates significantly influenced population performance in terms of non-territorial non-breeding birds. Breeder, Juvenile, Subadult, and Adult abundance were mostly unaffected by Baseline APWRA-wide fatality rates. However, increased variability in fatality rates would likely have impacts on long-term population performance, and would result in a substantially larger loss of resources. We developed four recommendations for future study. First, we recommend establishment of concept experts through the existing system of non-profits, regulatory agencies, academia, and industry in the wind energy sector. Second, we recommend the development of a central or distributed shared data repository, and establish guidelines for data sharing and transparency. Third, we recommend development a forum and process for model selection at the local and national level. Last, we recommend experimental implementation of the prescribed system at broader scales, and refinement the expectations for modeling and adaptive management.« less

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE PAGES

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William; ...

2017-06-21

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

PubMed

Cybulski, Hubert; Henriksen, Christian; Dawes, Richard; Wang, Xiao-Gang; Bora, Neha; Avila, Gustavo; Carrington, Tucker; Fernández, Berta

2018-05-09

A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

Is the Diagonal Part of the Self-Energy Negligible within an Isolated Vortex in Weak-Coupling Superconductors?

NASA Astrophysics Data System (ADS)

Kurosawa, Noriyuki

2018-02-01

In the weak-coupling theory of superconductivity, the diagonal self-energy term is usually disregarded so that this term is already included in the renormalized chemical potential. Using the bulk solution, we can easily see that the term vanishes in the quasiclassical level. However, the validity of this treatment is obscured in nonuniform systems, such as quantized vortices. In this paper, we study an isolated vortex both analytically and numerically using the quasiclassical theory and demonstrate that the finite magnitude of the self-energy can emerge within a vortex in some odd-parity superconductors. We also find that the existence of diagonal self-energy can induce the breaking of the axisymmetry of vortices in chiral p-wave superconductors. This implies that the diagonal self-energy is not negligible within a vortex in odd-parity superconductors in general, even in the weak-coupling limit.

Investigation of applications for high-power, self-critical fissioning uranium plasma reactors

NASA Technical Reports Server (NTRS)

Rodgers, R. J.; Latham, T. S.; Krascella, N. L.

1976-01-01

Analytical studies were conducted to investigate potentially attractive applications for gaseous nuclear cavity reactors fueled by uranium hexafluoride and its decomposition products at temperatures of 2000 to 6000 K and total pressures of a few hundred atmospheres. Approximate operating conditions and performance levels for a class of nuclear reactors in which fission energy removal is accomplished principally by radiant heat transfer from the high temperature gaseous nuclear fuel to surrounding absorbing media were determined. The results show the radiant energy deposited in the absorbing media may be efficiently utilized in energy conversion system applications which include (1) a primary energy source for high thrust, high specific impulse space propulsion, (2) an energy source for highly efficient generation of electricity, and (3) a source of high intensity photon flux for heating working fluid gases for hydrogen production or MHD power extraction.

High magnetic field theory for the local density of states in graphene with smooth arbitrary potential landscapes

NASA Astrophysics Data System (ADS)

Champel, Thierry; Florens, Serge

2010-07-01

We study theoretically the energy and spatially resolved local density of states (LDoS) in graphene at high perpendicular magnetic field. For this purpose, we extend from the Schrödinger to the Dirac case a semicoherent-state Green’s-function formalism, devised to obtain in a quantitative way the lifting of the Landau-level degeneracy in the presence of smooth confinement and smooth disordered potentials. Our general technique, which rigorously describes quantum-mechanical motion in a magnetic field beyond the semiclassical guiding center picture of vanishing magnetic length (both for the ordinary two-dimensional electron gas and graphene), is connected to the deformation (Weyl) quantization theory in phase space developed in mathematical physics. For generic quadratic potentials of either scalar (i.e., electrostatic) or mass (i.e., associated with coupling to the substrate) types, we exactly solve the regime of large magnetic field (yet at finite magnetic length, formally, this amounts to considering an infinite Fermi velocity) where Landau-level mixing becomes negligible. Hence, we obtain a closed-form expression for the graphene Green’s function in this regime, providing analytically the discrete energy spectra for both cases of scalar and mass parabolic confinement. Furthermore, the coherent-state representation is shown to display a hierarchy of local energy scales ordered by powers of the magnetic length and successive spatial derivatives of the local potential, which allows one to devise controlled approximation schemes at finite temperature for arbitrary and possibly disordered potential landscapes. As an application, we derive general analytical nonperturbative expressions for the LDoS, which may serve as a good starting point for interpreting experimental studies. For instance, we are able to account for many puzzling features of the LDoS recently observed by high magnetic field scanning tunneling spectroscopy experiments on graphene, such as a roughly m increase in the mth Landau-level linewidth in the LDoS peaks at low temperatures, together with a flattening of the spatial variations in the Landau-level effective energies at increasing m .

Ab Initio and Analytic Intermolecular Potentials for Ar–CH3OH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tasic, Uros; Alexeev, Yuri; Vayner, Grigoriy

2006-09-20

Ab initio calculations at the CCSD(T)/aug-cc-pVTZ level of theory were used to characterize the Ar–CH₃y6tOH intermolecular potential energy surface (PES). Potential energy curves were calculated for four different Ar + CH₃OH orientations and used to derive an analytic function for the intermolecular PES. A sum of Ar–C, Ar–O, Ar–H(C), and Ar–H(O) two-body potentials gives an excellent fit to these potential energy curves up to 100 kcal mol¯¹, and adding an additional r¯¹n term to the Buckingham two-body potential results in only a minor improvement in the fit. Three Ar–CH₃OH van der Waals minima were found from the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ calculations. Themore » structure of the global minimum is in overall good agreement with experiment (X.-C. Tan, L. Sun and R. L. Kuczkowski, J. Mol. Spectrosc., 1995, 171, 248). It is T-shaped with the hydroxyl H-atom syn with respect to Ar. Extrapolated to the complete basis set (CBS) limit, the global minimum has a well depth of 0.72 kcal mol¯¹ with basis set superposition error (BSSE) correction. The aug-cc-pVTZ basis set gives a well depth only 0.10 kcal mol¯¹ smaller than this value. The well depths of the other two minima are within 0.16 kcal mol¯¹ of the global minimum. The analytic Ar–CH₃OH intermolecular potential also identifies these three minima as the only van der Waals minima and the structures predicted by the analytic potential are similar to the ab initio structures. The analytic potential identifies the same global minimum and the predicted well depths for the minima are within 0.05 kcal mol¯1 of the ab initio values. Combining this Ar–CH₃OH intermolecular potential with a potential for a OH-terminated alkylthiolate self-assembled monolayer surface (i.e., HO-SAM) provides a potential to model Ar + HO-SAM collisions.« less

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... 21 Food and Drugs 6 2011-04-01 2011-04-01 false Safe levels and analytical methods for food... § 530.22 Safe levels and analytical methods for food-producing animals. (a) FDA may establish a safe...

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

Code of Federal Regulations, 2014 CFR

2014-04-01

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

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

Code of Federal Regulations, 2012 CFR

2012-04-01

... analytical method; or (3) Establish a safe level based on other appropriate scientific, technical, or... 21 Food and Drugs 6 2012-04-01 2012-04-01 false Safe levels and analytical methods for food... § 530.22 Safe levels and analytical methods for food-producing animals. (a) FDA may establish a safe...

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

Code of Federal Regulations, 2013 CFR

2013-04-01

... analytical method; or (3) Establish a safe level based on other appropriate scientific, technical, or... 21 Food and Drugs 6 2013-04-01 2013-04-01 false Safe levels and analytical methods for food... § 530.22 Safe levels and analytical methods for food-producing animals. (a) FDA may establish a safe...

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.

PubMed

Parandekar, Priya V; Hratchian, Hrant P; Raghavachari, Krishnan

2008-10-14

Hybrid QM:QM (quantum mechanics:quantum mechanics) and QM:MM (quantum mechanics:molecular mechanics) methods are widely used to calculate the electronic structure of large systems where a full quantum mechanical treatment at a desired high level of theory is computationally prohibitive. The ONIOM (our own N-layer integrated molecular orbital molecular mechanics) approximation is one of the more popular hybrid methods, where the total molecular system is divided into multiple layers, each treated at a different level of theory. In a previous publication, we developed a novel QM:QM electronic embedding scheme within the ONIOM framework, where the model system is embedded in the external Mulliken point charges of the surrounding low-level region to account for the polarization of the model system wave function. Therein, we derived and implemented a rigorous expression for the embedding energy as well as analytic gradients that depend on the derivatives of the external Mulliken point charges. In this work, we demonstrate the applicability of our QM:QM method with point charge embedding and assess its accuracy. We study two challenging systems--zinc metalloenzymes and silicon oxide cages--and demonstrate that electronic embedding shows significant improvement over mechanical embedding. We also develop a modified technique for the energy and analytic gradients using a generalized asymmetric Mulliken embedding method involving an unequal splitting of the Mulliken overlap populations to offer improvement in situations where the Mulliken charges may be deficient.

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

NASA Astrophysics Data System (ADS)

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

2013-04-01

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

Understanding the atomic-level Green-Kubo stress correlation function for a liquid through phonons in a model crystal

NASA Astrophysics Data System (ADS)

Levashov, V. A.

2014-11-01

In order to gain insight into the connection between the vibrational dynamics and the atomic-level Green-Kubo stress correlation function in liquids, we consider this connection in a model crystal instead. Of course, vibrational dynamics in liquids and crystals are quite different and it is not expected that the results obtained on a model crystal should be valid for liquids. However, these considerations provide a benchmark to which the results of the previous molecular dynamics simulations can be compared. Thus, assuming that vibrations are plane waves, we derive analytical expressions for the atomic-level stress correlation functions in the classical limit and analyze them. These results provide, in particular, a recipe for analysis of the atomic-level stress correlation functions in Fourier space and extraction of the wave-vector and frequency-dependent information. We also evaluate the energies of the atomic-level stresses. The energies obtained are significantly smaller than the energies previously determined in molecular dynamics simulations of several model liquids. This result suggests that the average energies of the atomic-level stresses in liquids and glasses are largely determined by the structural disorder. We discuss this result in the context of equipartition of the atomic-level stress energies. Analysis of the previously published data suggests that it is possible to speak about configurational and vibrational contributions to the average energies of the atomic-level stresses in a glass state. However, this separation in a liquid state is problematic. We also introduce and briefly consider the atomic-level transverse current correlation function. Finally, we address the broadening of the peaks in the pair distribution function with increase of distance. We find that the peaks' broadening (by ≈40 % ) occurs due to the transverse vibrational modes, while contribution from the longitudinal modes does not change with distance.

Complete set of homogeneous isotropic analytic solutions in scalar-tensor cosmology with radiation and curvature

NASA Astrophysics Data System (ADS)

Bars, Itzhak; Chen, Shih-Hung; Steinhardt, Paul J.; Turok, Neil

2012-10-01

We study a model of a scalar field minimally coupled to gravity, with a specific potential energy for the scalar field, and include curvature and radiation as two additional parameters. Our goal is to obtain analytically the complete set of configurations of a homogeneous and isotropic universe as a function of time. This leads to a geodesically complete description of the Universe, including the passage through the cosmological singularities, at the classical level. We give all the solutions analytically without any restrictions on the parameter space of the model or initial values of the fields. We find that for generic solutions the Universe goes through a singular (zero-size) bounce by entering a period of antigravity at each big crunch and exiting from it at the following big bang. This happens cyclically again and again without violating the null-energy condition. There is a special subset of geodesically complete nongeneric solutions which perform zero-size bounces without ever entering the antigravity regime in all cycles. For these, initial values of the fields are synchronized and quantized but the parameters of the model are not restricted. There is also a subset of spatial curvature-induced solutions that have finite-size bounces in the gravity regime and never enter the antigravity phase. These exist only within a small continuous domain of parameter space without fine-tuning the initial conditions. To obtain these results, we identified 25 regions of a 6-parameter space in which the complete set of analytic solutions are explicitly obtained.

Effective pathway of charge transfer in DNA duplex

NASA Astrophysics Data System (ADS)

Kim, Seongjin; Yi, Juyeon; Hwang, Sun-Yong

2009-03-01

We examine the most efficient route for charge propagation in DNA duplex. We find a direct path along one strand and a detour using the complementary strand compete with each other. Charge tends to take the path along the strand whose energy levels are close to its energy, and yet there exists a crossover length Nc so that for a transfer over a distance shorter than Nc the direct path is always advantageous. We obtain the analytic results for the behavior together with various decay types such as a constant decay, an exponential decay, and a crossover between them, whose validity is confirmed by the numerical calculation.

Electroviscous effect and electrokinetic energy conversion in time periodic pressure-driven flow through a parallel-plate nanochannel with surface charge-dependent slip

NASA Astrophysics Data System (ADS)

Buren, Mandula; Jian, Yongjun; Zhao, Yingchun; Chang, Long

2018-05-01

In this paper we analytically investigate the electroviscous effect and electrokinetic energy conversion in the time periodic pressure-driven flow of an incompressible viscous Newtonian liquid through a parallel-plate nanochannel with surface charge-dependent slip. Analytical and semi-analytical solutions for electric potential, velocity and streaming electric field are obtained and are utilized to compute electrokinetic energy conversion efficiency. The results show that velocity amplitude and energy conversion efficiency are reduced when the effect of surface charge on slip length is considered. The surface charge effect increases with zeta potential and ionic concentration. In addition, the energy conversion efficiency is large when the ratio of channel half-height to the electric double layer thickness is small. The boundary slip results in a large increase in energy conversion. Higher values of the frequency of pressure pulsation lead to higher values of the energy conversion efficiency. We also obtain the energy conversion efficiency in constant pressure-driven flow and find that the energy conversion efficiency in periodical pressure-driven flow becomes larger than that in constant pressure-driven flow when the frequency is large enough.

Analytical mass formula and nuclear surface properties in the ETF approximation. Part I: symmetric nuclei

NASA Astrophysics Data System (ADS)

Aymard, François; Gulminelli, Francesca; Margueron, Jérôme

2016-08-01

The problem of determination of nuclear surface energy is addressed within the framework of the extended Thomas Fermi (ETF) approximation using Skyrme functionals. We propose an analytical model for the density profiles with variationally determined diffuseness parameters. In this first paper, we consider the case of symmetric nuclei. In this situation, the ETF functional can be exactly integrated, leading to an analytical formula expressing the surface energy as a function of the couplings of the energy functional. The importance of non-local terms is stressed and it is shown that they cannot be deduced simply from the local part of the functional, as it was suggested in previous works.

Analytical Study on Multi-Tier 5G Heterogeneous Small Cell Networks: Coverage Performance and Energy Efficiency.

PubMed

Xiao, Zhu; Liu, Hongjing; Havyarimana, Vincent; Li, Tong; Wang, Dong

2016-11-04

In this paper, we investigate the coverage performance and energy efficiency of multi-tier heterogeneous cellular networks (HetNets) which are composed of macrocells and different types of small cells, i.e., picocells and femtocells. By virtue of stochastic geometry tools, we model the multi-tier HetNets based on a Poisson point process (PPP) and analyze the Signal to Interference Ratio (SIR) via studying the cumulative interference from pico-tier and femto-tier. We then derive the analytical expressions of coverage probabilities in order to evaluate coverage performance in different tiers and investigate how it varies with the small cells' deployment density. By taking the fairness and user experience into consideration, we propose a disjoint channel allocation scheme and derive the system channel throughput for various tiers. Further, we formulate the energy efficiency optimization problem for multi-tier HetNets in terms of throughput performance and resource allocation fairness. To solve this problem, we devise a linear programming based approach to obtain the available area of the feasible solutions. System-level simulations demonstrate that the small cells' deployment density has a significant effect on the coverage performance and energy efficiency. Simulation results also reveal that there exits an optimal small cell base station (SBS) density ratio between pico-tier and femto-tier which can be applied to maximize the energy efficiency and at the same time enhance the system performance. Our findings provide guidance for the design of multi-tier HetNets for improving the coverage performance as well as the energy efficiency.

Analytical Study on Multi-Tier 5G Heterogeneous Small Cell Networks: Coverage Performance and Energy Efficiency

PubMed Central

Xiao, Zhu; Liu, Hongjing; Havyarimana, Vincent; Li, Tong; Wang, Dong

2016-01-01

In this paper, we investigate the coverage performance and energy efficiency of multi-tier heterogeneous cellular networks (HetNets) which are composed of macrocells and different types of small cells, i.e., picocells and femtocells. By virtue of stochastic geometry tools, we model the multi-tier HetNets based on a Poisson point process (PPP) and analyze the Signal to Interference Ratio (SIR) via studying the cumulative interference from pico-tier and femto-tier. We then derive the analytical expressions of coverage probabilities in order to evaluate coverage performance in different tiers and investigate how it varies with the small cells’ deployment density. By taking the fairness and user experience into consideration, we propose a disjoint channel allocation scheme and derive the system channel throughput for various tiers. Further, we formulate the energy efficiency optimization problem for multi-tier HetNets in terms of throughput performance and resource allocation fairness. To solve this problem, we devise a linear programming based approach to obtain the available area of the feasible solutions. System-level simulations demonstrate that the small cells’ deployment density has a significant effect on the coverage performance and energy efficiency. Simulation results also reveal that there exits an optimal small cell base station (SBS) density ratio between pico-tier and femto-tier which can be applied to maximize the energy efficiency and at the same time enhance the system performance. Our findings provide guidance for the design of multi-tier HetNets for improving the coverage performance as well as the energy efficiency. PMID:27827917

Ab initio study on the ground and low-lying states of BAlk (Alk = Li, Na, K) molecules.

PubMed

Xiao, Ke-La; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang

2014-10-02

The potential energy curves (PECs) and dipole moment functions of (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states of BAlk (Alk = Li, Na, K) are calculated using multireference configuration interaction method and large all-electron basis sets. The effects of inner-shell correlation electron for BAlk are considered. The ro-vibrational energy levels are obtained by solving the Schrödinger equation of nuclear motion based on the ab initio PECs. The spectroscopic parameters are determined from the ro-vibrational levels with Dunham expansion. The PECs are fitted into analytical potential energy functions using the Morse long-range potential function. The dipole moment functions for the states of BAlk are presented. The transition dipole moments for (1)Σ(+) → (1)Π and (3)Σ(+) → (3)Π states of BAlk are obtained. The interactions between the outermost electron of Alk and B 2p electrons for (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states are also analyzed, respectively.

Dynamics of coherent states in regular and chaotic regimes of the non-integrable Dicke model

NASA Astrophysics Data System (ADS)

Lerma-Hernández, S.; Chávez-Carlos, J.; Bastarrachea-Magnani, M. A.; López-del-Carpio, B.; Hirsch, J. G.

2018-04-01

The quantum dynamics of initial coherent states is studied in the Dicke model and correlated with the dynamics, regular or chaotic, of their classical limit. Analytical expressions for the survival probability, i.e. the probability of finding the system in its initial state at time t, are provided in the regular regions of the model. The results for regular regimes are compared with those of the chaotic ones. It is found that initial coherent states in regular regions have a much longer equilibration time than those located in chaotic regions. The properties of the distributions for the initial coherent states in the Hamiltonian eigenbasis are also studied. It is found that for regular states the components with no negligible contribution are organized in sequences of energy levels distributed according to Gaussian functions. In the case of chaotic coherent states, the energy components do not have a simple structure and the number of participating energy levels is larger than in the regular cases.

Predictive modeling of battery degradation and greenhouse gas emissions from U.S. state-level electric vehicle operation.

PubMed

Yang, Fan; Xie, Yuanyuan; Deng, Yelin; Yuan, Chris

2018-06-21

Electric vehicles (EVs) are widely promoted as clean alternatives to conventional vehicles for reducing greenhouse gas (GHG) emissions from ground transportation. However, the battery undergoes a sophisticated degradation process during EV operations and its effects on EV energy consumption and GHG emissions are unknown. Here we show on a typical 24 kWh lithium-manganese-oxide-graphite battery pack that the degradation of EV battery can be mathematically modeled to predict battery life and to study its effects on energy consumption and GHG emissions from EV operations. We found that under US state-level average driving conditions, the battery life is ranging between 5.2 years in Florida and 13.3 years in Alaska under 30% battery degradation limit. The battery degradation will cause a 11.5-16.2% increase in energy consumption and GHG emissions per km driven at 30% capacity loss. This study provides a robust analytical approach and results for supporting policy making in prioritizing EV deployment in the U.S.

Optimal Operation of Data Centers in Future Smart Grid

NASA Astrophysics Data System (ADS)

Ghamkhari, Seyed Mahdi

The emergence of cloud computing has established a growing trend towards building massive, energy-hungry, and geographically distributed data centers. Due to their enormous energy consumption, data centers are expected to have major impact on the electric grid by significantly increasing the load at locations where they are built. However, data centers also provide opportunities to help the grid with respect to robustness and load balancing. For instance, as data centers are major and yet flexible electric loads, they can be proper candidates to offer ancillary services, such as voluntary load reduction, to the smart grid. Also, data centers may better stabilize the price of energy in the electricity markets, and at the same time reduce their electricity cost by exploiting the diversity in the price of electricity in the day-ahead and real-time electricity markets. In this thesis, such potentials are investigated within an analytical profit maximization framework by developing new mathematical models based on queuing theory. The proposed models capture the trade-off between quality-of-service and power consumption in data centers. They are not only accurate, but also they posses convexity characteristics that facilitate joint optimization of data centers' service rates, demand levels and demand bids to different electricity markets. The analysis is further expanded to also develop a unified comprehensive energy portfolio optimization for data centers in the future smart grid. Specifically, it is shown how utilizing one energy option may affect selecting other energy options that are available to a data center. For example, we will show that the use of on-site storage and the deployment of geographical workload distribution can particularly help data centers in utilizing high-risk energy options such as renewable generation. The analytical approach in this thesis takes into account service-level-agreements, risk management constraints, and also the statistical characteristics of the Internet workload and the electricity prices. Using empirical data, the performance of our proposed profit maximization models for data centers are evaluated, and the capability of data centers to benefit from participation in a variety of Demand Response programs is assessed.

Evaluating Attenuation of Vibration Response using Particle Impact Damping for a Range of Equipment Assemblies

NASA Technical Reports Server (NTRS)

Knight, Brent; Parsons, David; Smith, Andrew; Hunt, Ron; LaVerde, Bruce; Towner, Robert; Craigmyle, Ben

2013-01-01

Particle dampers provide a mechanism for diverting energy away from resonant structural vibrations. This experimental study provides data from a series of acoustically excited tests to determine the effectiveness of these dampers for equipment mounted to a curved orthogrid panel for a launch vehicle application. Vibration attenuation trends are examined for variations in particle damper fill level, component mass, and excitation energy. A significant response reduction at the component level was achieved, suggesting that comparatively small, strategically placed, particle damper devices might be advantageously used in launch vehicle design. These test results were compared to baseline acoustic response tests without particle damping devices, over a range of isolation and damping parameters. Instrumentation consisting of accelerometers, microphones, and still photography data will be collected to correlate with the analytical results.

Perturbation theory of a superconducting 0 - π impurity quantum phase transition.

PubMed

Žonda, M; Pokorný, V; Janiš, V; Novotný, T

2015-03-06

A single-level quantum dot with Coulomb repulsion attached to two superconducting leads is studied via the perturbation expansion in the interaction strength. We use the Nambu formalism and the standard many-body diagrammatic representation of the impurity Green functions to formulate the Matsubara self-consistent perturbation expansion. We show that at zero temperature second order of the expansion in its spin-symmetric version yields a nearly perfect agreement with the numerically exact calculations for the position of the 0 - π phase boundary at which the Andreev bound states reach the Fermi energy as well as for the values of single-particle quantities in the 0-phase. We present results for phase diagrams, level occupation, induced local superconducting gap, Josephson current, and energy of the Andreev bound states with the precision surpassing any (semi)analytical approaches employed thus far.

Combined use of optical and electron microscopic techniques for the measurement of hygroscopic property, chemical composition, and morphology of individual aerosol particles.

PubMed

Ahn, Kang-Ho; Kim, Sun-Man; Jung, Hae-Jin; Lee, Mi-Jung; Eom, Hyo-Jin; Maskey, Shila; Ro, Chul-Un

2010-10-01

In this work, an analytical method for the characterization of the hygroscopic property, chemical composition, and morphology of individual aerosol particles is introduced. The method, which is based on the combined use of optical and electron microscopic techniques, is simple and easy to apply. An optical microscopic technique was used to perform the visual observation of the phase transformation and hygroscopic growth of aerosol particles on a single particle level. A quantitative energy-dispersive electron probe X-ray microanalysis, named low-Z particle EPMA, was used to perform a quantitative chemical speciation of the same individual particles after the measurement of the hygroscopic property. To validate the analytical methodology, the hygroscopic properties of artificially generated NaCl, KCl, (NH(4))(2)SO(4), and Na(2)SO(4) aerosol particles of micrometer size were investigated. The practical applicability of the analytical method for studying the hygroscopic property, chemical composition, and morphology of ambient aerosol particles is demonstrated.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stershic, Andrew J.; Dolbow, John E.; Moës, Nicolas

The Thick Level-Set (TLS) model is implemented to simulate brittle media undergoing dynamic fragmentation. This non-local model is discretized by the finite element method with damage represented as a continuous field over the domain. A level-set function defines the extent and severity of damage, and a length scale is introduced to limit the damage gradient. Numerical studies in one dimension demonstrate that the proposed method reproduces the rate-dependent energy dissipation and fragment length observations from analytical, numerical, and experimental approaches. In conclusion, additional studies emphasize the importance of appropriate bulk constitutive models and sufficient spatial resolution of the length scale.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hendron, R.; Engebrecht, C.

The House Simulation Protocol document was developed to track and manage progress toward Building America's multi-year, average whole-building energy reduction research goals for new construction and existing homes, using a consistent analytical reference point. This report summarizes the guidelines for developing and reporting these analytical results in a consistent and meaningful manner for all home energy uses using standard operating conditions.

Nonlinear pulse propagation and phase velocity of laser-driven plasma waves

NASA Astrophysics Data System (ADS)

Benedetti, Carlo; Rossi, Francesco; Schroeder, Carl; Esarey, Eric; Leemans, Wim

2014-10-01

We investigate and characterize the laser evolution and plasma wave excitation by a relativistically intense, short-pulse laser propagating in a preformed parabolic plasma channel, including the effects of pulse steepening, frequency redshifting, and energy depletion. We derived in 3D, and in the weakly relativistic intensity regime, analytical expressions for the laser energy depletion, the pulse self-steepening rate, the laser intensity centroid velocity, and the phase velocity of the plasma wave. Analytical results have been validated numerically using the 2D-cylindrical, ponderomotive code INF&RNO. We also discuss the extension of these results to the nonlinear regime, where an analytical theory of the nonlinear wake phase velocity is lacking. Work supported by the Office of Science, Office of High Energy Physics, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Potential energy distribution function and its application to the problem of evaporation

NASA Astrophysics Data System (ADS)

Gerasimov, D. N.; Yurin, E. I.

2017-10-01

Distribution function on potential energy in a strong correlated system can be calculated analytically. In an equilibrium system (for instance, in the bulk of the liquid) this distribution function depends only on temperature and mean potential energy, which can be found through the specific heat of vaporization. At the surface of the liquid this distribution function differs significantly, but its shape still satisfies analytical correlation. Distribution function on potential energy nearby the evaporation surface can be used instead of the work function of the atom of the liquid.

Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent

NASA Astrophysics Data System (ADS)

Mori, Toshifumi; Kato, Shigeki

2007-03-01

We present a method to evaluate the analytical gradient of reference interaction site model Møller-Plesset second order free energy with respect to solute nuclear coordinates. It is applied to calculate the geometries and energies in the equilibria of the Grignard reagent (CH 3MgCl) in dimethylether solvent. The Mg-Mg and Mg-Cl distances as well as the binding energies of solvents are largely affected by the dynamical electron correlation. The solvent effect on the Schlenk equilibrium is examined.

Supramolecular separation mechanism of pentafluorophenyl column using ibuprofen and omeprazole as markers: LC-MS and simulation study.

PubMed

Hussain, Afzal; AlAjmi, Mohamed F; Ali, Imran

2018-06-01

The pentafluorophenyl (PFP) column is emerging as a new advancement in separation science to analyze a wide range of analytes and, thus, its separation mechanism at supramolecular level is significant. We developed a mechanism for the separation of ibuprofen and omeprazole using different combinations (ranging from 50:50 to 60:40) of water-acetonitrile containing 0.1% formic acid as the mobile phase. The column used was Waters Acquity UPLC HSS PFP (75 × 2.1 mm, 1.8 μm). The reverse order of elution was observed in different combinations of the mobile phases. The docking study indicated hydrogen bonding between ibuprofen and PFP stationary phase (binding energy was -11.30 kJ/mol). Separation at PFP stationary phase is controlled by hydrogen bonding along with π-π interactions. This stationary phase may be used to analyze both aromatic and aliphatic analytes. The developed mechanism will be useful to separate various analytes by considering the possible interactions, leading to saving of energy, time and money. In addition, this work will be highly useful in preparative chromatography where separation is the major problem at a large scale. Moreover, the developed LC-MS-QTOF method may be used to analyze ibuprofen and omeprazole in an unknown sample owing to the low value of detection limits. Copyright © 2018 John Wiley & Sons, Ltd.

Speciation of individual mineral particles of micrometer size by the combined use of attenuated total reflectance-Fourier transform-infrared imaging and quantitative energy-dispersive electron probe X-ray microanalysis techniques.

PubMed

Jung, Hae-Jin; Malek, Md Abdul; Ryu, JiYeon; Kim, BoWha; Song, Young-Chul; Kim, HyeKyeong; Ro, Chul-Un

2010-07-15

Our previous work demonstrated for the first time the potential of the combined use of two techniques, attenuated total reflectance FT-IR (ATR-FT-IR) imaging and a quantitative energy-dispersive electron probe X-ray microanalysis, low-Z particle EPMA, for the characterization of individual aerosol particles. In this work, the speciation of mineral particles was performed on a single particle level for 24 mineral samples, including kaolinite, montmorillonite, vermiculite, talc, quartz, feldspar, calcite, gypsum, and apatite, by the combined use of ATR-FT-IR imaging and low-Z particle EPMA techniques. These two single particle analytical techniques provide complementary information, the ATR-FT-IR imaging on mineral types and low-Z particle EPMA on the morphology and elemental concentrations, on the same individual particles. This work demonstrates that the combined use of the two single particle analytical techniques can powerfully characterize externally heterogeneous mineral particle samples in detail and has great potential for the characterization of airborne mineral dust particles.

Entropy production in photovoltaic-thermoelectric nanodevices from the non-equilibrium Green’s function formalism

NASA Astrophysics Data System (ADS)

Michelini, Fabienne; Crépieux, Adeline; Beltako, Katawoura

2017-05-01

We discuss some thermodynamic aspects of energy conversion in electronic nanosystems able to convert light energy into electrical or/and thermal energy using the non-equilibrium Green’s function formalism. In a first part, we derive the photon energy and particle currents inside a nanosystem interacting with light and in contact with two electron reservoirs at different temperatures. Energy conservation is verified, and radiation laws are discussed from electron non-equilibrium Green’s functions. We further use the photon currents to formulate the rate of entropy production for steady-state nanosystems, and we recast this rate in terms of efficiency for specific photovoltaic-thermoelectric nanodevices. In a second part, a quantum dot based nanojunction is closely examined using a two-level model. We show analytically that the rate of entropy production is always positive, but we find numerically that it can reach negative values when the derived particule and energy currents are empirically modified as it is usually done for modeling realistic photovoltaic systems.

Entropy production in photovoltaic-thermoelectric nanodevices from the non-equilibrium Green's function formalism.

PubMed

Michelini, Fabienne; Crépieux, Adeline; Beltako, Katawoura

2017-05-04

We discuss some thermodynamic aspects of energy conversion in electronic nanosystems able to convert light energy into electrical or/and thermal energy using the non-equilibrium Green's function formalism. In a first part, we derive the photon energy and particle currents inside a nanosystem interacting with light and in contact with two electron reservoirs at different temperatures. Energy conservation is verified, and radiation laws are discussed from electron non-equilibrium Green's functions. We further use the photon currents to formulate the rate of entropy production for steady-state nanosystems, and we recast this rate in terms of efficiency for specific photovoltaic-thermoelectric nanodevices. In a second part, a quantum dot based nanojunction is closely examined using a two-level model. We show analytically that the rate of entropy production is always positive, but we find numerically that it can reach negative values when the derived particule and energy currents are empirically modified as it is usually done for modeling realistic photovoltaic systems.

NREL’s Advanced Analytics Research for Energy-Efficient Buildings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kutscher, Chuck; Livingood, Bill; Wilson, Eric

At NREL, we believe in building better buildings. More importantly, high-performance buildings that can do more and be smarter than ever before. Forty percent of the total energy consumption in the United States comes from buildings. Working together, we can dramatically shrink that number. But first, it starts with the research: our observations, experiments, modeling, analysis, and more. NREL’s advanced analytics research has already proven to reduce energy use, save money, and stabilize the grid.

State of the art for ab initio vs empirical potentials for HeH+ (2e-), BeH+ (4e-), BeH (5e-), Li2 (6e-) and BH (6e-)

NASA Astrophysics Data System (ADS)

Dattani, Nike

For large internuclear distances, the potential energy between two atoms is known analytically, based on constants that are calculated from atomic ab initio rather than molecular ab initio. This analytic form can be built into models for molecular potentials that are fitted to spectroscopic data. Such empirical potentials constitute the most accurate molecular potentials known. For HeH+, and BeH+, the long-range form of the potential is based only on the polarizabilities for He and H respectively, for which we have included up to 4th order QED corrections. For BeH, the best ab initio potential matches all but one observed vibrational spacing to < 1 cm- accuracy, and for Li2 the discrepancy in the spacings is < 0.08 cm-1 for all vibrational levels. But experimental methods such as photoassociation require the absolute energies, not spacings, and these are still several in several cm-1 disagreement. So empirical potentials are still the only reliable way to predict energies for few-electron systems. We also give predictions for various unobserved ''halo nucleonic molecules'' containing the ''halo'' isotopes: 6,8He, 11Li, 11,14Be and 8 , 17 , 19B.

Energy-level repulsion by spin-orbit coupling in two-dimensional Rydberg excitons

NASA Astrophysics Data System (ADS)

Stephanovich, V. A.; Sherman, E. Ya.; Zinner, N. T.; Marchukov, O. V.

2018-05-01

We study the effects of Rashba spin-orbit coupling on two-dimensional Rydberg exciton systems. Using analytical and numerical arguments we demonstrate that this coupling considerably modifies the wave functions and leads to a level repulsion that results in a deviation from the Poissonian statistics of the adjacent level distance distribution. This signifies the crossover to nonintegrability of the system and hints at the possibility of quantum chaos emerging. Such behavior strongly differs from the classical realization, where spin-orbit coupling produces highly entangled, chaotic electron trajectories in an exciton. We also calculate the oscillator strengths and show that randomization appears in the transitions between states with different total momenta.

Simulation of inclined air showers

NASA Astrophysics Data System (ADS)

Dorofeev, Alexei V.

The purpose of this research is simulation of Horizontal Air Showers (HAS) - Extensive Air Showers (EAS), where the cascade of particles is initiated by a primary particle with Ultra High Energy, entering the atmosphere of the Earth at zenith angles more than 70°. Particles from these HAS are detected at the ground level by the Surface Detector part of the Auger Observatory. Existing simulation models (most of them are Monte-Carlo) have limitations which come from the fact that one can't follow each and every particle and interaction in the EAS. The proposed model is a semi-analytic solution to the cascade equations, which incorporates probability functions for the most advanced hadronic interaction models available today--UrQMD for the low-energy region and NEXUS for the high energy region.

Early Alterations of Brain Cellular Energy Homeostasis in Huntington Disease Models*

PubMed Central

Mochel, Fanny; Durant, Brandon; Meng, Xingli; O'Callaghan, James; Yu, Hua; Brouillet, Emmanuel; Wheeler, Vanessa C.; Humbert, Sandrine; Schiffmann, Raphael; Durr, Alexandra

2012-01-01

Brain energy deficit has been a suggested cause of Huntington disease (HD), but ATP depletion has not reliably been shown in preclinical models, possibly because of the immediate post-mortem changes in cellular energy metabolism. To examine a potential role of a low energy state in HD, we measured, for the first time in a neurodegenerative model, brain levels of high energy phosphates using microwave fixation, which instantaneously inactivates brain enzymatic activities and preserves in vivo levels of analytes. We studied HD transgenic R6/2 mice at ages 4, 8, and 12 weeks. We found significantly increased creatine and phosphocreatine, present as early as 4 weeks for phosphocreatine, preceding motor system deficits and decreased ATP levels in striatum, hippocampus, and frontal cortex of R6/2 mice. ATP and phosphocreatine concentrations were inversely correlated with the number of CAG repeats. Conversely, in mice injected with 3-nitroproprionic acid, an acute model of brain energy deficit, both ATP and phosphocreatine were significantly reduced. Increased creatine and phosphocreatine in R6/2 mice was associated with decreased guanidinoacetate N-methyltransferase and creatine kinase, both at the protein and RNA levels, and increased phosphorylated AMP-dependent protein kinase (pAMPK) over AMPK ratio. In addition, in 4-month-old knock-in HdhQ111/+ mice, the earliest metabolic alterations consisted of increased phosphocreatine in the frontal cortex and increased the pAMPK/AMPK ratio. Altogether, this study provides the first direct evidence of chronic alteration in homeostasis of high energy phosphates in HD models in the earliest stages of the disease, indicating possible reduced utilization of the brain phosphocreatine pool. PMID:22123819

Hilbert transform evaluation for electron-phonon self-energies

NASA Astrophysics Data System (ADS)

Bevilacqua, Giuseppe; Menichetti, Guido; Pastori Parravicini, Giuseppe

2016-01-01

The electron tunneling current through nanostructures is considered in the presence of the electron-phonon interactions. In the Keldysh nonequilibrium formalism, the lesser, greater, advanced and retarded self-energies components are expressed by means of appropriate Langreth rules. We discuss the key role played by the entailed Hilbert transforms, and provide an analytic way for their evaluation. Particular attention is given to the current-conserving lowest-order-expansion for the treament of the electron-phonon interaction; by means of an appropriate elaboration of the analytic properties and pole structure of the Green's functions and of the Fermi functions, we arrive at a surprising simple, elegant, fully analytic and easy-to-use expression of the Hilbert transforms and involved integrals in the energy domain.

An analytic cosmology solution of Poincaré gauge gravity

NASA Astrophysics Data System (ADS)

Lu, Jianbo; Chee, Guoying

2016-06-01

A cosmology of Poincaré gauge theory is developed. An analytic solution is obtained. The calculation results agree with observation data and can be compared with the ΛCDM model. The cosmological constant puzzle is the coincidence and fine tuning problem are solved naturally at the same time. The cosmological constant turns out to be the intrinsic torsion and curvature of the vacuum universe, and is derived from the theory naturally rather than added artificially. The dark energy originates from geometry, includes the cosmological constant but differs from it. The analytic expression of the state equations of the dark energy and the density parameters of the matter and the geometric dark energy are derived. The full equations of linear cosmological perturbations and the solutions are obtained.

Software and Dataware for Energy Generation and Consumption Analysis System of Gas Processing Enterprises

NASA Astrophysics Data System (ADS)

Dolotovskii, I. V.; Dolotovskaya, N. V.; Larin, E. A.

2018-05-01

The article presents the architecture and content of a specialized analytical system for monitoring operational conditions, planning of consumption and generation of energy resources, long-term planning of production activities and development of a strategy for the development of the energy complex of gas processing enterprises. A compositional model of structured data on the equipment of the main systems of the power complex is proposed. The correctness of the use of software modules and the database of the analytical system is confirmed by comparing the results of measurements on the equipment of the electric power system and simulation at the operating gas processing plant. A high accuracy in the planning of consumption of fuel and energy resources has been achieved (the error does not exceed 1%). Information and program modules of the analytical system allow us to develop a strategy for improving the energy complex in the face of changing technological topology and partial uncertainty of economic factors.

Analytical theory of mesoscopic Bose-Einstein condensation in an ideal gas

NASA Astrophysics Data System (ADS)

Kocharovsky, Vitaly V.; Kocharovsky, Vladimir V.

2010-03-01

We find the universal structure and scaling of the Bose-Einstein condensation (BEC) statistics and thermodynamics (Gibbs free energy, average energy, heat capacity) for a mesoscopic canonical-ensemble ideal gas in a trap with an arbitrary number of atoms, any volume, and any temperature, including the whole critical region. We identify a universal constraint-cutoff mechanism that makes BEC fluctuations strongly non-Gaussian and is responsible for all unusual critical phenomena of the BEC phase transition in the ideal gas. The main result is an analytical solution to the problem of critical phenomena. It is derived by, first, calculating analytically the universal probability distribution of the noncondensate occupation, or a Landau function, and then using it for the analytical calculation of the universal functions for the particular physical quantities via the exact formulas which express the constraint-cutoff mechanism. We find asymptotics of that analytical solution as well as its simple analytical approximations which describe the universal structure of the critical region in terms of the parabolic cylinder or confluent hypergeometric functions. The obtained results for the order parameter, all higher-order moments of BEC fluctuations, and thermodynamic quantities perfectly match the known asymptotics outside the critical region for both low and high temperature limits. We suggest two- and three-level trap models of BEC and find their exact solutions in terms of the cutoff negative binomial distribution (which tends to the cutoff gamma distribution in the continuous limit) and the confluent hypergeometric distribution, respectively. Also, we present an exactly solvable cutoff Gaussian model of BEC in a degenerate interacting gas. All these exact solutions confirm the universality and constraint-cutoff origin of the strongly non-Gaussian BEC statistics. We introduce a regular refinement scheme for the condensate statistics approximations on the basis of the infrared universality of higher-order cumulants and the method of superposition and show how to model BEC statistics in the actual traps. In particular, we find that the three-level trap model with matching the first four or five cumulants is enough to yield remarkably accurate results for all interesting quantities in the whole critical region. We derive an exact multinomial expansion for the noncondensate occupation probability distribution and find its high-temperature asymptotics (Poisson distribution) and corrections to it. Finally, we demonstrate that the critical exponents and a few known terms of the Taylor expansion of the universal functions, which were calculated previously from fitting the finite-size simulations within the phenomenological renormalization-group theory, can be easily obtained from the presented full analytical solutions for the mesoscopic BEC as certain approximations in the close vicinity of the critical point.

Energy geotechnics: Advances in subsurface energy recovery, storage, exchange, and waste management

DOE PAGES

McCartney, John S.; Sanchez, Marcelo; Tomac, Ingrid

2016-02-17

Energy geotechnics involves the use of geotechnical principles to understand and engineer the coupled thermo-hydro-chemo-mechanical processes encountered in collecting, exchanging, storing, and protecting energy resources in the subsurface. In addition to research on these fundamental coupled processes and characterization of relevant material properties, applied research is being performed to develop analytical tools for the design and analysis of different geo-energy applications. In conclusion, the aims of this paper are to discuss the fundamental physics and constitutive models that are common to these different applications, and to summarize recent advances in the development of relevant analytical tools.

Energy geotechnics: Advances in subsurface energy recovery, storage, exchange, and waste management

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCartney, John S.; Sanchez, Marcelo; Tomac, Ingrid

Energy geotechnics involves the use of geotechnical principles to understand and engineer the coupled thermo-hydro-chemo-mechanical processes encountered in collecting, exchanging, storing, and protecting energy resources in the subsurface. In addition to research on these fundamental coupled processes and characterization of relevant material properties, applied research is being performed to develop analytical tools for the design and analysis of different geo-energy applications. In conclusion, the aims of this paper are to discuss the fundamental physics and constitutive models that are common to these different applications, and to summarize recent advances in the development of relevant analytical tools.

Saturation of the turbulent dynamo.

PubMed

Schober, J; Schleicher, D R G; Federrath, C; Bovino, S; Klessen, R S

2015-08-01

The origin of strong magnetic fields in the Universe can be explained by amplifying weak seed fields via turbulent motions on small spatial scales and subsequently transporting the magnetic energy to larger scales. This process is known as the turbulent dynamo and depends on the properties of turbulence, i.e., on the hydrodynamical Reynolds number and the compressibility of the gas, and on the magnetic diffusivity. While we know the growth rate of the magnetic energy in the linear regime, the saturation level, i.e., the ratio of magnetic energy to turbulent kinetic energy that can be reached, is not known from analytical calculations. In this paper we present a scale-dependent saturation model based on an effective turbulent resistivity which is determined by the turnover time scale of turbulent eddies and the magnetic energy density. The magnetic resistivity increases compared to the Spitzer value and the effective scale on which the magnetic energy spectrum is at its maximum moves to larger spatial scales. This process ends when the peak reaches a characteristic wave number k☆ which is determined by the critical magnetic Reynolds number. The saturation level of the dynamo also depends on the type of turbulence and differs for the limits of large and small magnetic Prandtl numbers Pm. With our model we find saturation levels between 43.8% and 1.3% for Pm≫1 and between 2.43% and 0.135% for Pm≪1, where the higher values refer to incompressible turbulence and the lower ones to highly compressible turbulence.

Energy absorption capabilities of composite sandwich panels under blast loads

NASA Astrophysics Data System (ADS)

Sankar Ray, Tirtha

As blast threats on military and civilian structures continue to be a significant concern, there remains a need for improved design strategies to increase blast resistance capabilities. The approach to blast resistance proposed here is focused on dissipating the high levels of pressure induced during a blast through maximizing the potential for energy absorption of composite sandwich panels, which are a competitive structural member type due to the inherent energy absorption capabilities of fiber reinforced polymer (FRP) composites. Furthermore, the middle core in the sandwich panels can be designed as a sacrificial layer allowing for a significant amount of deformation or progressive failure to maximize the potential for energy absorption. The research here is aimed at the optimization of composite sandwich panels for blast mitigation via energy absorption mechanisms. The energy absorption mechanisms considered include absorbed strain energy due to inelastic deformation as well as energy dissipation through progressive failure of the core of the sandwich panels. The methods employed in the research consist of a combination of experimentally-validated finite element analysis (FEA) and the derivation and use of a simplified analytical model. The key components of the scope of work then includes: establishment of quantified energy absorption criteria, validation of the selected FE modeling techniques, development of the simplified analytical model, investigation of influential core architectures and geometric parameters, and investigation of influential material properties. For the parameters that are identified as being most-influential, recommended values for these parameters are suggested in conceptual terms that are conducive to designing composite sandwich panels for various blast threats. Based on reviewing the energy response characteristic of the panel under blast loading, a non-dimensional parameter AET/ ET (absorbed energy, AET, normalized by total energy, ET) was suggested to compare energy absorption capabilities of the structures under blast loading. In addition, AEweb/ET (where AEweb is the energy absorbed by the middle core) was also employed to evaluate the energy absorption contribution from the web. Taking advantage of FEA and the simplified analytical model, the influences of material properties as well as core architectures and geometries on energy absorption capabilities (quantified by AET/ ET and AEweb/E T) were investigated through parametric studies. Results from the material property investigation indicated that density of the front face sheet and strength were most influential on the energy absorption capability of the composite sandwich panels under blast loading. The study to investigate the potential effectiveness of energy absorbed via inelastic deformation compared to energy absorbed via progressive failure indicated that for practical applications (where the position of bomb is usually unknown and the panel is designed to be the same anywhere), the energy absorption via inelastic deformation is the more efficient approach. Regarding the geometric optimization, it was found that a core architecture consisting of vertically-oriented webs was ideal. The optimum values for these parameters can be generally described as those which cause the most inelasticity, but not failure, of the face sheets and webs.

Sound propagation from a ridge wind turbine across a valley.

PubMed

Van Renterghem, Timothy

2017-04-13

Sound propagation outdoors can be strongly affected by ground topography. The existence of hills and valleys between a source and receiver can lead to the shielding or focusing of sound waves. Such effects can result in significant variations in received sound levels. In addition, wind speed and air temperature gradients in the atmospheric boundary layer also play an important role. All of the foregoing factors can become especially important for the case of wind turbines located on a ridge overlooking a valley. Ridges are often selected for wind turbines in order to increase their energy capture potential through the wind speed-up effects often experienced in such locations. In this paper, a hybrid calculation method is presented to model such a case, relying on an analytical solution for sound diffraction around an impedance cylinder and the conformal mapping (CM) Green's function parabolic equation (GFPE) technique. The various aspects of the model have been successfully validated against alternative prediction methods. Example calculations with this hybrid analytical-CM-GFPE model show the complex sound pressure level distribution across the valley and the effect of valley ground type. The proposed method has the potential to include the effect of refraction through the inclusion of complex wind and temperature fields, although this aspect has been highly simplified in the current simulations.This article is part of the themed issue 'Wind energy in complex terrains'. © 2017 The Author(s).

Architected squirt-flow materials for energy dissipation

NASA Astrophysics Data System (ADS)

Cohen, Tal; Kurzeja, Patrick; Bertoldi, Katia

2017-12-01

In the present study we explore material architectures that lead to enhanced dissipation properties by taking advantage of squirt-flow - a local flow mechanism triggered by heterogeneities at the pore level. While squirt-flow is a known dominant source of dissipation and seismic attenuation in fluid saturated geological materials, we study its untapped potential to be incorporated in highly deformable elastic materials with embedded fluid-filled cavities for future engineering applications. An analytical investigation, that isolates the squirt-flow mechanism from other potential dissipation mechanisms and considers an idealized setting, predicts high theoretical levels of dissipation achievable by squirt-flow and establishes a set of guidelines for optimal dissipation design. Particular architectures are then investigated via numerical simulations showing that a careful design of the internal voids can lead to an increase of dissipation levels by an order of magnitude, compared with equivalent homogeneous void distributions. Therefore, we suggest squirt-flow as a promising mechanism to be incorporated in future architected materials to effectively and reversibly dissipate energy.

Helix structure for low frequency acoustic energy harvesting

NASA Astrophysics Data System (ADS)

Yuan, Ming; Cao, Ziping; Luo, Jun; Pang, Zongqiang

2018-05-01

In this study, a novel helix acoustic resonator is proposed to realize acoustic energy harvesting (AEH). Compared with the traditional acoustic resonators, the proposed structure occupies a small volume and is suitable for the low frequency range. At a specific incident frequency, the mechanical component of the AEH device can be intensely excited and the bonded piezoelectric patch is utilized to convert the strain energy into electrical energy. Analytical studies are carried out to disclose the acoustic resonant system properties. Meanwhile, the pure acoustic and coupled vibro-acoustic properties of the proposed device are analyzed via the finite element method. The major part of the AEH device is fabricated via 3D printing for experimental study, which is favored for rapid prototyping. At acoustic resonance frequency 175 Hz, 100 dB sound pressure level excitation working condition, the measured experimental data show that the harvested power can be up to 7.3 μW.

Helix structure for low frequency acoustic energy harvesting.

PubMed

Yuan, Ming; Cao, Ziping; Luo, Jun; Pang, Zongqiang

2018-05-01

In this study, a novel helix acoustic resonator is proposed to realize acoustic energy harvesting (AEH). Compared with the traditional acoustic resonators, the proposed structure occupies a small volume and is suitable for the low frequency range. At a specific incident frequency, the mechanical component of the AEH device can be intensely excited and the bonded piezoelectric patch is utilized to convert the strain energy into electrical energy. Analytical studies are carried out to disclose the acoustic resonant system properties. Meanwhile, the pure acoustic and coupled vibro-acoustic properties of the proposed device are analyzed via the finite element method. The major part of the AEH device is fabricated via 3D printing for experimental study, which is favored for rapid prototyping. At acoustic resonance frequency 175 Hz, 100 dB sound pressure level excitation working condition, the measured experimental data show that the harvested power can be up to 7.3 μW.

Analytical bound-state solutions of the Schrödinger equation for the Manning-Rosen plus Hulthén potential within SUSY quantum mechanics

NASA Astrophysics Data System (ADS)

Ahmadov, A. I.; Naeem, Maria; Qocayeva, M. V.; Tarverdiyeva, V. A.

2018-01-01

In this paper, the bound-state solution of the modified radial Schrödinger equation is obtained for the Manning-Rosen plus Hulthén potential by using new developed scheme to overcome the centrifugal part. The energy eigenvalues and corresponding radial wave functions are defined for any l≠0 angular momentum case via the Nikiforov-Uvarov (NU) and supersymmetric quantum mechanics (SUSY QM) methods. Thanks to both methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is presented. The energy levels and the corresponding normalized eigenfunctions are represented in terms of the Jacobi polynomials for arbitrary l states. A closed form of the normalization constant of the wave functions is also found. It is shown that, the energy eigenvalues and eigenfunctions are sensitive to nr radial and l orbital quantum numbers.

The need for control of magnetic parameters for energy efficient performance of magnetic tunnel junctions

NASA Astrophysics Data System (ADS)

Farhat, I. A. H.; Gale, E.; Alpha, C.; Isakovic, A. F.

2017-07-01

Optimizing energy performance of Magnetic Tunnel Junctions (MTJs) is the key for embedding Spin Transfer Torque-Random Access Memory (STT-RAM) in low power circuits. Due to the complex interdependencies of the parameters and variables of the device operating energy, it is important to analyse parameters with most effective control of MTJ power. The impact of threshold current density, Jco , on the energy and the impact of HK on Jco are studied analytically, following the expressions that stem from Landau-Lifshitz-Gilbert-Slonczewski (LLGS-STT) model. In addition, the impact of other magnetic material parameters, such as Ms , and geometric parameters such as tfree and λ is discussed. Device modelling study was conducted to analyse the impact at the circuit level. Nano-magnetism simulation based on NMAGTM package was conducted to analyse the impact of controlling HK on the switching dynamics of the film.

Calculations of absorbed fractions in small water spheres for low-energy monoenergetic electrons and the Auger-emitting radionuclides (123)Ι and (125)Ι.

PubMed

Bousis, Christos; Emfietzoglou, Dimitris; Nikjoo, Hooshang

2012-12-01

To calculate the absorbed fraction (AF) of low energy electrons in small tissue-equivalent spherical volumes by Monte Carlo (MC) track structure simulation and assess the influence of phase (liquid water versus density-scaled water vapor) and of the continuous-slowing-down approximation (CSDA) used in semi-analytic calculations. An event-by-event MC code simulating the transport of electrons in both the vapor and liquid phase of water using appropriate electron-water interaction cross sections was used to quantify the energy deposition of low-energy electrons in spherical volumes. Semi-analytic calculations within the CSDA using a convolution integral of the Howell range-energy expressions are also presented for comparison. The AF for spherical volumes of radii from 10-1000 nm are presented for monoenergetic electrons over the energy range 100-10,000 eV and the two Auger-emitting radionuclides (125)I and (123)I. The MC calculated AF for the liquid phase are found to be smaller than those of the (density scaled) gas phase by up to 10-20% for the monoenergetic electrons and 10% for the two Auger-emitters. Differences between the liquid-phase MC results and the semi-analytic CSDA calculations are up to ∼ 55% for the monoenergetic electrons and up to ∼ 35% for the two Auger-emitters. Condensed-phase effects in the inelastic interaction of low-energy electrons with water have a noticeable but relatively small impact on the AF for the energy range and target sizes examined. Depending on the electron energies, the semi-analytic approach may lead to sizeable errors for target sizes with linear dimensions below 1 micron.

Experimental and analytical study of high velocity impact on Kevlar/Epoxy composite plates

NASA Astrophysics Data System (ADS)

Sikarwar, Rahul S.; Velmurugan, Raman; Madhu, Velmuri

2012-12-01

In the present study, impact behavior of Kevlar/Epoxy composite plates has been carried out experimentally by considering different thicknesses and lay-up sequences and compared with analytical results. The effect of thickness, lay-up sequence on energy absorbing capacity has been studied for high velocity impact. Four lay-up sequences and four thickness values have been considered. Initial velocities and residual velocities are measured experimentally to calculate the energy absorbing capacity of laminates. Residual velocity of projectile and energy absorbed by laminates are calculated analytically. The results obtained from analytical study are found to be in good agreement with experimental results. It is observed from the study that 0/90 lay-up sequence is most effective for impact resistance. Delamination area is maximum on the back side of the plate for all thickness values and lay-up sequences. The delamination area on the back is maximum for 0/90/45/-45 laminates compared to other lay-up sequences.

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

USGS Publications Warehouse

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

2014-01-01

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

Precise calculation of quasienergies of a driven two-level atom based on the Guo-Wu-Van Woerkom solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang Yi; Zhang Jingtao; Xu Zhizhan

2010-07-15

The exact algebraic solution recently obtained by Guo, Wu, and Van Woerkom (Phys. Rev. A 73 (2006) 023419) made possible accurate calculations of quasienergies of a driven two-level atom with an arbitrary original energy spacing and laser intensity. Due to the complication of the analytic solutions that involves an infinite number of infinite determinants, many mathematical difficulties must be overcome to obtain precise values of quasienergies. In this paper, with a further developed algebraic method, we show how to solve the computational problem completely and results are presented in a data table. With this table, one can easily obtain allmore » quasienergies of a driven two-level atom with an arbitrary original energy spacing and arbitrary intensity and frequency of the driving laser. The numerical solution technique developed here can be applied to the calculation of Freeman resonances in photoelectron energy spectra. As an example for applications, we show how to use the data table to calculate the peak laser intensity at which a Freeman resonance occurs in the transition between the ground Xe 5p P{sub 3/2} state and the Rydberg state Xe 8p P{sub 3/2}.« less

Fast 2D Fluid-Analytical Simulation of IEDs and Plasma Uniformity in Multi-frequency CCPs

NASA Astrophysics Data System (ADS)

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

2014-10-01

A fast 2D axisymmetric fluid-analytical model using the finite elements tool COMSOL is interfaced with a 1D particle-in-cell (PIC) code to study ion energy distributions (IEDs) in multi-frequency argon capacitively coupled plasmas (CCPs). A bulk fluid plasma model which solves the time-dependent plasma fluid equations is coupled with an analytical sheath model which solves for the sheath parameters. The fluid-analytical results are used as input to a PIC simulation of the sheath region of the discharge to obtain the IEDs at the wafer electrode. Each fluid-analytical-PIC simulation on a moderate 2.2 GHz CPU workstation with 8 GB of memory took about 15-20 minutes. The 2D multi-frequency fluid-analytical model was compared to 1D PIC simulations of a symmetric parallel plate discharge, showing good agreement. Fluid-analytical simulations of a 2/60/162 MHz argon CCP with a typical asymmetric reactor geometry were also conducted. The low 2 MHz frequency controlled the sheath width and voltage while the higher frequencies controlled the plasma production. A standing wave was observable at the highest frequency of 162 MHz. Adding 2 MHz power to a 60 MHz discharge or 162 MHz to a dual frequency 2 MHz/60 MHz discharge enhanced the plasma uniformity. This work was supported by the Department of Energy Office of Fusion Energy Science Contract DE-SC000193, and in part by gifts from Lam Research Corporation and Micron Corporation.

Building America House Simulation Protocols

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hendron, Robert; Engebrecht, Cheryn

2010-09-01

The House Simulation Protocol document was developed to track and manage progress toward Building America's multi-year, average whole-building energy reduction research goals for new construction and existing homes, using a consistent analytical reference point. This report summarizes the guidelines for developing and reporting these analytical results in a consistent and meaningful manner for all home energy uses using standard operating conditions.

High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.

PubMed

Olasz, Balázs; Szabó, István; Czakó, Gábor

2017-04-01

Bimolecular nucleophilic substitution (S N 2) and proton transfer are fundamental processes in chemistry and F - + CH 3 I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F - + CH 3 I system using a permutationally invariant fit of high-level composite energies obtained with the combination of the explicitly-correlated CCSD(T)-F12b method, the aug-cc-pVTZ basis, core electron correlation effects, and a relativistic effective core potential for iodine. The PES accurately describes the S N 2 channel producing I - + CH 3 F via Walden-inversion, front-side attack, and double-inversion pathways as well as the proton-transfer channel leading to HF + CH 2 I - . The relative energies of the stationary points on the PES agree well with the new explicitly-correlated all-electron CCSD(T)-F12b/QZ-quality benchmark values. Quasiclassical trajectory computations on the PES show that the proton transfer becomes significant at high collision energies and double-inversion as well as front-side attack trajectories can occur. The computed broad angular distributions and hot internal energy distributions indicate the dominance of indirect mechanisms at lower collision energies, which is confirmed by analyzing the integration time and leaving group velocity distributions. Comparison with available crossed-beam experiments shows usually good agreement.

Brominated Tyrosine and Polyelectrolyte Multilayer Analysis by Laser Desorption VUV Postionization and Secondary Ion Mass Spectrometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

University of Illinois at Chicago; Blaze, Melvin M. T.; Takahashi, Lynelle

2011-03-14

The small molecular analyte 3,5-dibromotyrosine (Br2Y) and chitosan-alginate polyelectrolyte multilayers (PEM) with and without adsorbed Br2Y were analyzed by laser desorption postionization mass spectrometry (LDPI-MS). LDPI-MS using 7.87 eV laser and tunable 8 ? 12.5 eV synchrotron vacuum ultraviolet (VUV) radiation found that desorption of clusters from Br2Y films allowed detection by≤8 eV single photon ionization. Thermal desorption and electronic structure calculations determined the ionization energy of Br2Y to be ~;;8.3?0.1 eV and further indicated that the lower ionization energies of clusters permitted their detection at≤8 eV photon energies. However, single photon ionization could only detect Br2Y adsorbed within PEMsmore » when using either higher photon energies or matrix addition to the sample. All samples were also analyzed by 25 keV Bi3 + secondary ion mass spectrometry (SIMS), with the negative ion spectra showing strong parent ion signal which complemented that observed by LDPI-MS. The negative ion SIMS depended strongly on the high electron affinity of this specific analyte and the analyte?s condensed phase environment.« less

Coherent control of the single-photon multichannel scattering in the dissipation case

NASA Astrophysics Data System (ADS)

Shi, Yun-Xia; Wang, Hang-Yu; Ma, Jin-Lou; Li, Qing; Tan, Lei

2018-03-01

Based on the quasi-boson approach, a model of a Λ-type three-level atom coupled to a X-shaped coupled cavity arrays (CCAs) is used to study the transport properties of a single-photon in the dissipative case, and a classical field is introduced to motivate the one transition of the Λ-type three-level atom (ΛTLA). The analytical expressions of transmission and transfer rate are obtained. Our results show that the cavity dissipation will obviously weaken the single-photon transfer rate where the incident energy of the single photon is resonant with the excited energy of the atom. Whether the cavity dissipation exists or not, the single photon can be almost confined in the incident channel at large detuning, and we can regulate the intensity of the classical field to control the total transmission of the single-photon.

Model of resonant high harmonic generation in multi-electron systems

NASA Astrophysics Data System (ADS)

Redkin, P. V.; Ganeev, R. A.

2017-09-01

We extend the 4-step analytical model of resonant enhancement of high harmonic generation to the systems possessing resonant transitions of inner-shell electrons. Resonant enhancement is explained by lasing without inversion in a three-level system of ground, excited and shifted resonant states, which are coupled to the fundamental field and its high harmonics. The role of inelastic scattering is studied by simulation of an excited state’s population dynamics. It is shown that maximal gain is achieved when the energy shift between the excited state and resonant state is close to the energy of the fundamental photon. To prove the concept we demonstrate the enhancement of harmonics in the In plasma using different pumps.

An analytical model of the effects of pulse pileup on the energy spectrum recorded by energy resolved photon counting x-ray detectors

PubMed Central

Taguchi, Katsuyuki; Frey, Eric C.; Wang, Xiaolan; Iwanczyk, Jan S.; Barber, William C.

2010-01-01

Purpose: Recently, novel CdTe photon counting x-ray detectors (PCXDs) with energy discrimination capabilities have been developed. When such detectors are operated under a high x-ray flux, however, coincident pulses distort the recorded energy spectrum. These distortions are called pulse pileup effects. It is essential to compensate for these effects on the recorded energy spectrum in order to take full advantage of spectral information PCXDs provide. Such compensation can be achieved by incorporating a pileup model into the image reconstruction process for computed tomography, that is, as a part of the forward imaging process, and iteratively estimating either the imaged object or the line integrals using, e.g., a maximum likelihood approach. The aim of this study was to develop a new analytical pulse pileup model for both peak and tail pileup effects for nonparalyzable detectors. Methods: The model takes into account the following factors: The bipolar shape of the pulse, the distribution function of time intervals between random events, and the input probability density function of photon energies. The authors used Monte Carlo simulations to evaluate the model. Results: The recorded spectra estimated by the model were in an excellent agreement with those obtained by Monte Carlo simulations for various levels of pulse pileup effects. The coefficients of variation (i.e., the root mean square difference divided by the mean of measurements) were 5.3%–10.0% for deadtime losses of 1%–50% with a polychromatic incident x-ray spectrum. Conclusions: The proposed pulse pileup model can predict recorded spectrum with relatively good accuracy. PMID:20879558

A study of coherence of soft gluons in hadron jets

NASA Astrophysics Data System (ADS)

Akrawy, M. Z.; Alexander, G.; Allison, J.; Allport, P. P.; Anderson, K. J.; Armitage, J. C.; Arnison, G. T. J.; Ashton, P.; Azuelos, G.; Baines, J. T. M.; Ball, A. H.; Banks, J.; Barker, G. J.; Barlow, R. J.; Batley, J. R.; Becker, J.; Behnke, T.; Bell, K. W.; Bella, G.; Bethke, S.; Biebel, O.; Binder, U.; Bloodworth, I. J.; Bock, P.; Breuker, H.; Brown, R. M.; Brun, R.; Buijs, A.; Burckhart, H. J.; Capiluppi, P.; Carnegie, R. K.; Carter, A. A.; Carter, J. R.; Chang, C. Y.; Charlton, D. G.; Chrin, J. T. M.; Clarke, P. E. L.; Cohen, I.; Collins, W. J.; Conboy, J. E.; Couch, M.; Coupland, M.; Cuffiani, M.; Dado, S.; Dallavalle, G. M.; Debu, P.; Deninno, M. M.; Dieckmann, A.; Dittmar, M.; Dixit, M. S.; Duchovni, E.; Duerdoth, I. P.; Dumas, D. J. P.; El Mamouni, H.; Elcombe, P. A.; Estabrooks, P. G.; Etzion, E.; Fabbri, F.; Farthouat, P.; Fischer, H. M.; Fong, D. G.; French, M. T.; Fukunaga, C.; Gaidot, A.; Ganel, O.; Gary, J. W.; Gascon, J.; Geddes, N. I.; Gee, C. N. P.; Geich-Gimbel, C.; Gensler, S. W.; Gentit, F. X.; Giacomelli, G.; Gibson, V.; Gibson, W. R.; Gillies, J. D.; Goldberg, J.; Goodrick, M. J.; Gorn, W.; Granite, D.; Gross, E.; Grunhaus, J.; Hagedorn, H.; Hagemann, J.; Hansroul, M.; Hargrove, C. K.; Harrus, I.; Hart, J.; Hattersley, P. M.; Hauschild, M.; Hawkes, C. M.; Heflin, E.; Hemingway, R. J.; Heuer, R. D.; Hill, J. C.; Hillier, S. J.; Ho, C.; Hobbs, J. D.; Hobson, P. R.; Hochman, D.; Holl, B.; Homer, R. J.; Hou, S. R.; Howarth, C. P.; Hughes-Jones, R. E.; Humbert, R.; Igo-Kemenes, P.; Ihssen, H.; Imrie, D. C.; Jawahery, A.; Jeffreys, P. W.; Jeremie, H.; Jimack, M.; Jobes, M.; Jones, R. W. L.; Jovanovic, P.; Karlen, D.; Kawagoe, K.; Kawamoto, T.; Kellogg, R. G.; Kennedy, B. W.; Kleinwort, C.; Klem, D. E.; Knop, G.; Kobayashi, T.; Kokott, T. P.; Köpke, L.; Kowalewski, R.; Kreutzmann, H.; Kroll, J.; Kuwano, M.; Kyberd, P.; Lafferty, G. D.; Lamarche, F.; Larson, W. J.; Layter, J. G.; Le Du, P.; Leblanc, P.; Lee, A. M.; Lehto, M. H.; Lellouch, D.; Lennert, P.; Lessard, L.; Levinson, L.; Lloyd, S. L.; Loebinger, F. K.; Lorah, J. M.; Lorazo, B.; Losty, M. J.; Ludwig, J.; Ma, J.; Macbeth, A. A.; Mannelli, M.; Marcellini, S.; Maringer, G.; Martin, A. J.; Martin, J. P.; Mashimo, T.; Mättig, P.; Maur, U.; McMahon, T. J.; McNutt, J. R.; McPherson, A. C.; Meijers, F.; Menszner, D.; Merritt, F. S.; Mes, H.; Michelini, A.; Middleton, R. P.; Mikenberg, G.; Miller, D. J.; Milstene, C.; Minowa, M.; Mohr, W.; Montanari, A.; Mori, T.; Moss, M. W.; Murphy, P. G.; Murray, W. J.; Nellen, B.; Nguyen, H. H.; Nozaki, M.; O'Dowd, A. J. P.; O'Neale, S. W.; O'Neill, B. P.; Oakham, F. G.; Odorici, F.; Ogg, M.; Oh, H.; Oreglia, M. J.; Orito, S.; Pansart, J. P.; Patrick, G. N.; Pawley, S. J.; Pfister, P.; Pilcher, J. E.; Pinfold, J. L.; Plane, D. E.; Poli, B.; Pouladdej, A.; Pritchard, T. W.; Quast, G.; Raab, J.; Redmond, M. W.; Rees, D. L.; Regimbald, M.; Riles, K.; Roach, C. M.; Robins, S. A.; Rollnik, A.; Roney, J. M.; Rossberg, S.; Rossi, A. M.; Routenburg, P.; Runge, K.; Runolfsson, O.; Sanghera, S.; Sansum, R. A.; Sasaki, M.; Saunders, B. J.; Schaile, A. D.; Schaile, O.; Schappert, W.; Scharff-Hansen, P.; Schreiber, S.; Schwarz, J.; Shapira, A.; Shen, B. C.; Sherwood, P.; Simon, A.; Singh, P.; Siroli, G. P.; Skuia, A.; Smith, A. M.; Smith, T. J.; Snow, G. A.; Springer, R. W.; Sproston, M.; Stephens, K.; Stier, H. E.; Ströhmer, R.; Strom, D.; Takeda, H.; Takeshita, T.; Tsukamoto, T.; Turner, M. F.; Tysarczyk-Niemeyer, G.; Van den plas, D.; VanDalen, G. J.; Vasseur, G.; Virtue, C. J.; von der Schmitt, H.; von Krogh, J.; Wagner, A.; Wahl, C.; Ward, C. P.; Ward, D. R.; Waterhouse, J.; Watkins, P. M.; Watson, A. T.; Watson, N. K.; Weber, M.; Weisz, S.; Wells, P. S.; Wermes, N.; Weymann, M.; Wilson, G. W.; Wilson, J. A.; Wingerter, I.; Winterer, V.-H.; Wood, N. C.; Wotton, S.; Wuensch, B.; Wyatt, T. R.; Yaari, R.; Yang, Y.; Yekutieli, G.; Yoshida, T.; Zeuner, W.; Zorn, G. T.; OPAL Collaboration

1990-09-01

We study the inclusive momentum distribution of charged particles in multihadronic events produced in e +e - annihilations at ECM∼ M(Z 0). We find agreement with the analytical formulae for gluon production that include the phenomena of soft gluon interference. Using data from CM energies between 14 and 91 GeV, we study the dependence of the inclusive momentum distribution on the centre of momentum energy. We find that the analytical formulae describe the data over the entire energy range. Both the momentum distribution at a fixed energy and the change with energy are described by QCD shower Monte Carlo's which include either coherent gluon branchings or string fragmentation. Simple incoherent models with independent fragmentation fail to reproduce the energy dependence and momentum spectra.

Biosensing in a microelectrofluidic system using optical whispering-gallery mode spectroscopy

PubMed Central

Huang, Lei; Guo, Zhixiong

2011-01-01

Label-free detection of biomolecules using an optical whispering-gallery mode sensor in a microelectrofluidic channel is simulated. Negatively charged bovine serum albumin is considered as the model protein analyte. The analyte transport in aqueous solution is controlled by an externally applied electrical field. The finite element method is employed for solving the equations of the charged species transport, the Poisson equation of electric potential, the equations of conservation of momentum and energy, and the Helmholtz equations of electromagnetic waves. The adsorption process of the protein molecules on the microsensor head surface is monitored by the resonance frequency shifts. Frequency shift caused by temperature variation due to Joule heating is analyzed and found to be negligible. The induced shifts behave in a manner similar to Langmuir-like adsorption kinetics; but the time constant increases due to the presence of the external electrical field. A correlation of the frequency shift, the analyte feed concentration in the solution, and the applied voltage gradient is obtained, in which an excellent linear relationship between the frequency shift and the analyte concentration is revealed. The applied voltage gradient enhances significantly the analyte concentration in the vicinity of the sensor surface; thus, the sensor sensitivity which has a power function of the voltage gradient with exponent 2.85 in the controlled voltage range. Simulated detection of extremely low protein concentration to the pico-molar level is carried out. PMID:22662041

Energy transfer and correlations in cavity-embedded donor-acceptor configurations.

PubMed

Reitz, Michael; Mineo, Francesca; Genes, Claudiu

2018-06-13

The rate of energy transfer in donor-acceptor systems can be manipulated via the common interaction with the confined electromagnetic modes of a micro-cavity. We analyze the competition between the near-field short range dipole-dipole energy exchange processes and the cavity mediated long-range interactions in a simplified model consisting of effective two-level quantum emitters that could be relevant for molecules in experiments under cryogenic conditions. We find that free-space collective incoherent interactions, typically associated with sub- and superradiance, can modify the traditional resonant energy transfer scaling with distance. The same holds true for cavity-mediated collective incoherent interactions in a weak-coupling but strong-cooperativity regime. In the strong coupling regime, we elucidate the effect of pumping into cavity polaritons and analytically identify an optimal energy flow regime characterized by equal donor/acceptor Hopfield coefficients in the middle polariton. Finally we quantify the build-up of quantum correlations in the donor-acceptor system via the two-qubit concurrence as a measure of entanglement.

CMB and matter power spectra with non-linear dark-sector interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marttens, R.F. vom; Casarini, L.; Zimdahl, W.

2017-01-01

An interaction between dark matter and dark energy, proportional to the product of their energy densities, results in a scaling behavior of the ratio of these densities with respect to the scale factor of the Robertson-Walker metric. This gives rise to a class of cosmological models which deviate from the standard model in an analytically tractable way. In particular, it becomes possible to quantify the role of potential dark-energy perturbations. We investigate the impact of this interaction on the structure formation process. Using the (modified) CAMB code we obtain the CMB spectrum as well as the linear matter power spectrum.more » It is shown that the strong degeneracy in the parameter space present in the background analysis is considerably reduced by considering Planck data. Our analysis is compatible with the ΛCDM model at the 2σ confidence level with a slightly preferred direction of the energy flow from dark matter to dark energy.« less

Comparative analysis of electric field influence on the quantum wells with different boundary conditions.: I. Energy spectrum, quantum information entropy and polarization.

PubMed

Olendski, Oleg

2015-04-01

Analytical solutions of the Schrödinger equation for the one-dimensional quantum well with all possible permutations of the Dirichlet and Neumann boundary conditions (BCs) in perpendicular to the interfaces uniform electric field [Formula: see text] are used for the comparative investigation of their interaction and its influence on the properties of the system. Limiting cases of the weak and strong voltages allow an easy mathematical treatment and its clear physical explanation; in particular, for the small [Formula: see text], the perturbation theory derives for all geometries a linear dependence of the polarization on the field with the BC-dependent proportionality coefficient being positive (negative) for the ground (excited) states. Simple two-level approximation elementary explains the negative polarizations as a result of the field-induced destructive interference of the unperturbed modes and shows that in this case the admixture of only the neighboring states plays a dominant role. Different magnitudes of the polarization for different BCs in this regime are explained physically and confirmed numerically. Hellmann-Feynman theorem reveals a fundamental relation between the polarization and the speed of the energy change with the field. It is proved that zero-voltage position entropies [Formula: see text] are BC independent and for all states but the ground Neumann level (which has [Formula: see text]) are equal to [Formula: see text] while the momentum entropies [Formula: see text] depend on the edge requirements and the level. Varying electric field changes position and momentum entropies in the opposite directions such that the entropic uncertainty relation is satisfied. Other physical quantities such as the BC-dependent zero-energy and zero-polarization fields are also studied both numerically and analytically. Applications to different branches of physics, such as ocean fluid dynamics and atmospheric and metallic waveguide electrodynamics, are discussed.

Teaching ``The Physics of Energy'' at MIT

NASA Astrophysics Data System (ADS)

Jaffe, Robert

2009-05-01

New physics courses on energy are popping up at colleges and universities across the country. Many require little or no previous physics background, aiming to introduce a broad audience to this complex and critical problem, often augmenting the scientific message with economic and policy discussions. Others are advanced courses, focussing on highly specialized subjects like solar voltaics, nuclear physics, or thermal fluids, for example. About two years ago Washington Taylor and I undertook to develop a course on the ``Physics of Energy'' open to all MIT students who had taken MIT's common core of university level calculus, physics, and chemistry. By avoiding higher level prerequisites, we aimed to attract and make the subject relevant to students in the life sciences, economics, etc. --- as well as physical scientists and engineers --- who want to approach energy issues in a sophisticated and analytical fashion, exploiting their background in calculus, mechanics, and E & M, but without having to take advanced courses in thermodynamics, quantum mechanics, or nuclear physics beforehand. Our object was to interweave teaching the fundamental physics principles at the foundations of energy science with the applications of those principles to energy systems. We envisioned a course that would present the basics of statistical, quantum, and fluid mechanics at a fairly sophisticated level and apply those concepts to the study of energy sources, conversion, transport, losses, storage, conservation, and end use. In the end we developed almost all of the material for the course from scratch. The course debuted this past fall. I will describe what we learned and what general lessons our experience might have for others who contemplate teaching energy physics broadly to a technically sophisticated audience.

Sub-federal ecological modernization: A case study of Colorado's new energy economy

NASA Astrophysics Data System (ADS)

Giannakouros, Stratis

European nations have often employed policies of explicit government intervention as a preferred means of addressing environmental and economic challenges. These policies have ranged from grey industrial policies focused solely on industrial growth, competitiveness and innovation to policies of stronger ecological modernization, which seek to align industrial interests with environmental protection. In recent years these policies have been mobilized to address the threat of climate change and promote environmental innovation. While some US Administrations have similarly recognized the need to address these challenges, the particular historical and political institutional dynamics of the US have meant that explicit government intervention has been eschewed in favor of more indirect strategies when dealing with economic and environmental challenges. This is evident in the rise of sub-federal policies at the level of US states. Supported by federal laboratories and public research, US states have adopted policies that look very much like sub-federal versions of industrial or ecological modernization policy. This thesis uses the Colorado case to highlight the importance of sub-federal institutions in addressing environmental and economic challenges in the US and explore its similarities to, and differences from, European approaches. To achieve this goal it first develops an analytical scheme within which to place policy initiatives on a continuum from grey industrial policy to strong ecological modernization policy by identifying key institutions that are influential in each policy type. This analytical scheme is then applied to the transitional renewable energy policy period from 2004-2012 in the state of Colorado. This period starts with the adoption of a renewable energy portfolio in 2004 and includes the `new energy economy' period from 2007-2010 as well as the years since. Looking at three key turning points this paper interprets the `new energy economy' strategy using the analytical scheme developed and identifies the political and social institutions that frame this transition. Drawing upon these findings, the paper analyses the implications of the Colorado case for understanding sub-federal initiatives in the US and concludes with a summary of the broader comparative institutional lessons.

Effect of particle inertia on turbulence in a suspension.

PubMed

L'vov, Victor S; Ooms, Gijs; Pomyalov, Anna

2003-04-01

We propose a one-fluid analytical model for a turbulently flowing dilute suspension, based on a modified Navier-Stokes equation with a k-dependent effective density of suspension rho(eff)(k) and an additional damping term proportional, variant gamma(p)(k), representing the fluid-particle friction (described by Stokes law). The statistical description of turbulence within the model is simplified by a modification of the usual closure procedure based on the Richardson-Kolmogorov picture of turbulence with a differential approximation for the energy transfer term. The resulting ordinary differential equation for the energy budget is solved analytically for various important limiting cases and numerically in the general case. In the inertial interval of scales, we describe analytically two competing effects: the energy suppression due to the fluid-particle friction and the energy enhancement during the cascade process due to decrease of the effective density of the small-scale motions. An additional suppression or enhancement of the energy density may occur in the viscous subrange, caused by the variation of the extent of the inertial interval due to the combined effect of the fluid-particle friction and the decrease of the kinematic viscosity of the suspensions. The analytical description of the complicated interplay of these effects supported by numerical calculations is presented. Our findings allow one to rationalize the qualitative picture of the isotropic homogeneous turbulence of dilute suspensions as observed in direct numerical simulations.

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

ERIC Educational Resources Information Center

Toh, Chee-Seng

2007-01-01

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

Applying an analytical method to study neutron behavior for dosimetry

NASA Astrophysics Data System (ADS)

Shirazi, S. A. Mousavi

2016-12-01

In this investigation, a new dosimetry process is studied by applying an analytical method. This novel process is associated with a human liver tissue. The human liver tissue has compositions including water, glycogen and etc. In this study, organic compound materials of liver are decomposed into their constituent elements based upon mass percentage and density of every element. The absorbed doses are computed by analytical method in all constituent elements of liver tissue. This analytical method is introduced applying mathematical equations based on neutron behavior and neutron collision rules. The results show that the absorbed doses are converged for neutron energy below 15MeV. This method can be applied to study the interaction of neutrons in other tissues and estimating the absorbed dose for a wide range of neutron energy.

Optimal design of damping layers in SMA/GFRP laminated hybrid composites

NASA Astrophysics Data System (ADS)

Haghdoust, P.; Cinquemani, S.; Lo Conte, A.; Lecis, N.

2017-10-01

This work describes the optimization of the shape profiles for shape memory alloys (SMA) sheets in hybrid layered composite structures, i.e. slender beams or thinner plates, designed for the passive attenuation of flexural vibrations. The paper starts with the description of the material and architecture of the investigated hybrid layered composite. An analytical method, for evaluating the energy dissipation inside a vibrating cantilever beam is developed. The analytical solution is then followed by a shape profile optimization of the inserts, using a genetic algorithm to minimize the SMA material layer usage, while maintaining target level of structural damping. Delamination problem at SMA/glass fiber reinforced polymer interface is discussed. At the end, the proposed methodology has been applied to study the hybridization of a wind turbine layered structure blade with SMA material, in order to increase its passive damping.

Correction to the Beer-Lambert-Bouguer law for optical absorption.

PubMed

Abitan, Haim; Bohr, Henrik; Buchhave, Preben

2008-10-10

The Beer-Lambert-Bouguer absorption law, known as Beer's law for absorption in an optical medium, is precise only at power densities lower than a few kW. At higher power densities this law fails because it neglects the processes of stimulated emission and spontaneous emission. In previous models that considered those processes, an analytical expression for the absorption law could not be obtained. We show here that by utilizing the Lambert W-function, the two-level energy rate equation model is solved analytically, and this leads into a general absorption law that is exact because it accounts for absorption as well as stimulated and spontaneous emission. The general absorption law reduces to Beer's law at low power densities. A criterion for its application is given along with experimental examples. (c) 2008 Optical Society of America

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carlos-Pinedo, C.; Rodríguez-Vargas, I.; Martínez-Orozco, J. C.

In this work we present the results obtained from the calculation of the level structure of a n-type delta-doped well Field Effect Transistor when is subjected to hydrostatic pressure. We study the energy level structure as a function of hydrostatic pressure within the range of 0 to 6 kbar for different Schottky barrier height (SBH). We use an analytical expression for the effect of hydrostatic pressure on the SBH and the pressure dependence of the basic parameters of the system as the effective mass m(P) and the dielectric constant ε(P) of GaAs. We found that due to the effects ofmore » hydrostatic pressure, in addition to electronic level structure alteration, the profile of the differential capacitance per unit area C{sup −2} is affected.« less

Recovery time in quantum dynamics of wave packets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strekalov, M. L., E-mail: strekalov@kinetics.nsc.ru

2017-01-15

A wave packet formed by a linear superposition of bound states with an arbitrary energy spectrum returns arbitrarily close to the initial state after a quite long time. A method in which quantum recovery times are calculated exactly is developed. In particular, an exact analytic expression is derived for the recovery time in the limiting case of a two-level system. In the general case, the reciprocal recovery time is proportional to the Gauss distribution that depends on two parameters (mean value and variance of the return probability). The dependence of the recovery time on the mean excitation level of themore » system is established. The recovery time is the longest for the maximal excitation level.« less

Energy analysis in the elliptic restricted three-body problem

NASA Astrophysics Data System (ADS)

Qi, Yi; de Ruiter, Anton

2018-07-01

The gravity assist or flyby is investigated by analysing the inertial energy of a test particle in the elliptic restricted three-body problem (ERTBP), where two primary bodies are moving in elliptic orbits. First, the expression of the derivation of energy is obtained and discussed. Then, the approximate expressions of energy change in a circular neighbourhood of the smaller primary are derived. Numerical computation indicates that the obtained expressions can be applied to study the flyby problem of the nine planets and the Moon in the Solar system. Parameters related to the flyby are discussed analytically and numerically. The optimal conditions, including the position and time of the periapsis, for a flyby orbit are found to make a maximum energy gain or loss. Finally, the mechanical process of a flyby orbit is uncovered by an approximate expression in the ERTBP. Numerical computations testify that our analytical results well approximate the mechanical process of flyby orbits obtained by the numerical simulation in the ERTBP. Compared with the previous research established in the patched-conic method and numerical calculation, our analytical investigations based on a more elaborate derivation get more original results.

Energy Analysis in the Elliptic Restricted Three-body Problem

NASA Astrophysics Data System (ADS)

Qi, Yi; de Ruiter, Anton

2018-05-01

The gravity assist or flyby is investigated by analyzing the inertial energy of a test particle in the elliptic restricted three-body problem (ERTBP), where two primary bodies are moving in elliptic orbits. Firstly, the expression of the derivation of energy is obtained and discussed. Then, the approximate expressions of energy change in a circular neighborhood of the smaller primary are derived. Numerical computation indicates that the obtained expressions can be applied to study the flyby problem of the nine planets and the Moon in the solar system. Parameters related to the flyby are discussed analytically and numerically. The optimal conditions, including the position and time of the periapsis, for a flyby orbit are found to make a maximum energy gain or loss. Finally, the mechanical process of a flyby orbit is uncovered by an approximate expression in the ERTBP. Numerical computations testify that our analytical results well approximate the mechanical process of flyby orbits obtained by the numerical simulation in the ERTBP. Compared with the previous research established in the patched-conic method and numerical calculation, our analytical investigations based on a more elaborate derivation get more original results.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akyol, Bora A.; Allwardt, Craig H.; Beech, Zachary W.

VOLTTRON is a flexible, reliable, and scalable platform for distributed control and sensing. VOLTTRON serves in four primary roles: •A reference platform for researchers to quickly develop control applications for transactive energy. •A reference platform with flexible data store support for energy analytics applications either in academia or in commercial enterprise. •A platform from which commercial enterprise can develop products without license issues and easily integrate into their product line. •An accelerator to drive industry adoption of transactive energy and advanced building energy analytics. Pacific Northwest National Laboratory, with funding from the U.S. Department of Energy’s Building Technologies Office, developedmore » and maintains VOLTTRON as an open-source community project. VOLTTRON source code includes agent execution software; agents that perform critical services that enable and enhance VOLTTRON functionality; and numerous agents that utilize the platform to perform a specific function (fault detection, demand response, etc.). The platform supports energy, operational, and financial transactions between networked entities (equipment, organizations, buildings, grid, etc.) and enhance the control infrastructure of existing buildings through the use of open-source device communication, control protocols, and integrated analytics.« less

Critical coupling and coherent perfect absorption for ranges of energies due to a complex gain and loss symmetric system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hasan, Mohammad, E-mail: mohammadhasan786@gmail.com; Ghatak, Ananya, E-mail: gananya04@gmail.com; Mandal, Bhabani Prasad, E-mail: bhabani.mandal@gmail.com

2014-05-15

We consider a non-Hermitian medium with a gain and loss symmetric, exponentially damped potential distribution to demonstrate different scattering features analytically. The condition for critical coupling (CC) for unidirectional wave and coherent perfect absorption (CPA) for bidirectional waves are obtained analytically for this system. The energy points at which total absorption occurs are shown to be the spectral singular points for the time reversed system. The possible energies at which CC occurs for left and right incidence are different. We further obtain periodic intervals with increasing periodicity of energy for CC and CPA to occur in this system. -- Highlights:more » •Energy ranges for CC and CPA are obtained explicitly for complex WS potential. •Analytical conditions for CC and CPA for PT symmetric WS potential are obtained. •Conditions for left and right CC are shown to be different. •Conditions for CC and CPA are shown to be that of SS for the time reversed system. •Our model shows the great flexibility of frequencies for CC and CPA.« less

Internal gravity, self-energy, and disruption of comets and asteroids

NASA Astrophysics Data System (ADS)

Dobrovolskis, Anthony R.; Korycansky, D. G.

2018-03-01

The internal gravity and self-gravitational energy of a comet, asteroid, or small moon have applications to their geophysics, including their formation, evolution, cratering, and disruption, the stresses and strains inside such objects, sample return, eventual asteroid mining, and planetary defense strategies for potentially hazardous objects. This paper describes the relation of an object's self-energy to its collisional disruption energy, and shows how to determine an object's self-energy from its internal gravitational potential. Any solid object can be approximated to any desired accuracy by a polyhedron of sufficient complexity. An analytic formula is known for the gravitational potential of any homogeneous polyhedron, but it is widely believed that this formula applies only on the surface or outside of the object. Here we show instead that this formula applies equally well inside the object. We have used these formulae to develop a numerical code which evaluates the self-energy of any homogeneous polyhedron, along with the gravitational potential and attraction both inside and outside of the object, as well as the slope of its surface. Then we use our code to find the internal, external, and surface gravitational fields of the Platonic solids, asteroid (216) Kleopatra, and comet 67P/Churyumov-Gerasimenko, as well as their surface slopes and their self-gravitational energies. We also present simple spherical, ellipsoidal, cuboidal, and duplex models of Kleopatra and comet 67P, and show how to generalize our methods to inhomogeneous objects and magnetic fields. At present, only the self-energies of spheres, ellipsoids, and cuboids (boxes) are known analytically (or semi-analytically). The Supplementary Material contours the central potential and self-energy of homogeneous ellipsoids and cuboids of all aspect ratios, and also analytically the self-gravitational energy of a "duplex" consisting of two coupled spheres. The duplex is a good model for "contact binary" comets and asteroids; in fact, most comets seem to be bilobate, and might be described better as "dirty snowmen" than as "dirty snowballs".

Nonlinear analysis for dual-frequency concurrent energy harvesting

NASA Astrophysics Data System (ADS)

Yan, Zhimiao; Lei, Hong; Tan, Ting; Sun, Weipeng; Huang, Wenhu

2018-05-01

The dual-frequency responses of the hybrid energy harvester undergoing the base excitation and galloping were analyzed numerically. In this work, an approximate dual-frequency analytical method is proposed for the nonlinear analysis of such a system. To obtain the approximate analytical solutions of the full coupled distributed-parameter model, the forcing interactions is first neglected. Then, the electromechanical decoupled governing equation is developed using the equivalent structure method. The hybrid mechanical response is finally separated to be the self-excited and forced responses for deriving the analytical solutions, which are confirmed by the numerical simulations of the full coupled model. The forced response has great impacts on the self-excited response. The boundary of Hopf bifurcation is analytically determined by the onset wind speed to galloping, which is linearly increased by the electrical damping. Quenching phenomenon appears when the increasing base excitation suppresses the galloping. The theoretical quenching boundary depends on the forced mode velocity. The quenching region increases with the base acceleration and electrical damping, but decreases with the wind speed. Superior to the base-excitation-alone case, the existence of the aerodynamic force protects the hybrid energy harvester at resonance from damages caused by the excessive large displacement. From the view of the harvested power, the hybrid system surpasses the base-excitation-alone system or the galloping-alone system. This study advances our knowledge on intrinsic nonlinear dynamics of the dual-frequency energy harvesting system by taking advantage of the analytical solutions.

Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeng, Qiao; Liang, WanZhen, E-mail: liangwz@xmu.edu.cn; Liu, Jie

2014-05-14

This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] on analytical excited-state energy Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with molecular mechanics (MM). The formalism, implementation, and applications of analytical first and second energy derivatives of TDDFT/MM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of adiabatic excitation energies, and excited-state geometries, harmonic vibrational frequencies, and infrared intensities for a number ofmore » benchmark systems. The consistent results with the full quantum mechanical method and other hybrid theoretical methods indicate the reliability of the current numerical implementation of developed algorithms. The computational accuracy and efficiency of the current analytical approach are also checked and the computational efficient strategies are suggested to speed up the calculations of complex systems with many MM degrees of freedom. Finally, we apply the current analytical approach in TDDFT/MM to a realistic system, a red fluorescent protein chromophore together with part of its nearby protein matrix. The calculated results indicate that the rearrangement of the hydrogen bond interactions between the chromophore and the protein matrix is responsible for the large Stokes shift.« less

Benchmark solutions for the galactic heavy-ion transport equations with energy and spatial coupling

NASA Technical Reports Server (NTRS)

Ganapol, Barry D.; Townsend, Lawrence W.; Lamkin, Stanley L.; Wilson, John W.

1991-01-01

Nontrivial benchmark solutions are developed for the galactic heavy ion transport equations in the straightahead approximation with energy and spatial coupling. Analytical representations of the ion fluxes are obtained for a variety of sources with the assumption that the nuclear interaction parameters are energy independent. The method utilizes an analytical LaPlace transform inversion to yield a closed form representation that is computationally efficient. The flux profiles are then used to predict ion dose profiles, which are important for shield design studies.

On Establishing Big Data Wave Breakwaters with Analytics (Invited)

NASA Astrophysics Data System (ADS)

Riedel, M.

2013-12-01

The Research Data Alliance Big Data Analytics (RDA-BDA) Interest Group seeks to develop community based recommendations on feasible data analytics approaches to address scientific community needs of utilizing large quantities of data. RDA-BDA seeks to analyze different scientific domain applications and their potential use of various big data analytics techniques. A systematic classification of feasible combinations of analysis algorithms, analytical tools, data and resource characteristics and scientific queries will be covered in these recommendations. These combinations are complex since a wide variety of different data analysis algorithms exist (e.g. specific algorithms using GPUs of analyzing brain images) that need to work together with multiple analytical tools reaching from simple (iterative) map-reduce methods (e.g. with Apache Hadoop or Twister) to sophisticated higher level frameworks that leverage machine learning algorithms (e.g. Apache Mahout). These computational analysis techniques are often augmented with visual analytics techniques (e.g. computational steering on large-scale high performance computing platforms) to put the human judgement into the analysis loop or new approaches with databases that are designed to support new forms of unstructured or semi-structured data as opposed to the rather tradtional structural databases (e.g. relational databases). More recently, data analysis and underpinned analytics frameworks also have to consider energy footprints of underlying resources. To sum up, the aim of this talk is to provide pieces of information to understand big data analytics in the context of science and engineering using the aforementioned classification as the lighthouse and as the frame of reference for a systematic approach. This talk will provide insights about big data analytics methods in context of science within varios communities and offers different views of how approaches of correlation and causality offer complementary methods to advance in science and engineering today. The RDA Big Data Analytics Group seeks to understand what approaches are not only technically feasible, but also scientifically feasible. The lighthouse Goal of the RDA Big Data Analytics Group is a classification of clever combinations of various Technologies and scientific applications in order to provide clear recommendations to the scientific community what approaches are technicalla and scientifically feasible.

Chemical speciation of individual airborne particles by the combined use of quantitative energy-dispersive electron probe X-ray microanalysis and attenuated total reflection Fourier transform-infrared imaging techniques.

PubMed

Song, Young-Chul; Ryu, JiYeon; Malek, Md Abdul; Jung, Hae-Jin; Ro, Chul-Un

2010-10-01

In our previous work, it was demonstrated that the combined use of attenuated total reflectance (ATR) FT-IR imaging and quantitative energy-dispersive electron probe X-ray microanalysis (ED-EPMA), named low-Z particle EPMA, had the potential for characterization of individual aerosol particles. Additionally, the speciation of individual mineral particles was performed on a single particle level by the combined use of the two techniques, demonstrating that simultaneous use of the two single particle analytical techniques is powerful for the detailed characterization of externally heterogeneous mineral particle samples and has great potential for characterization of atmospheric mineral dust aerosols. These single particle analytical techniques provide complementary information on the physicochemical characteristics of the same individual particles, such as low-Z particle EPMA on morphology and elemental concentrations and the ATR-FT-IR imaging on molecular species, crystal structures, functional groups, and physical states. In this work, this analytical methodology was applied to characterize an atmospheric aerosol sample collected in Incheon, Korea. Overall, 118 individual particles were observed to be primarily NaNO(3)-containing, Ca- and/or Mg-containing, silicate, and carbonaceous particles, although internal mixing states of the individual particles proved complicated. This work demonstrates that more detailed physiochemical properties of individual airborne particles can be obtained using this approach than when either the low-Z particle EPMA or ATR-FT-IR imaging technique is used alone.

Faults and foibles of quantitative scanning electron microscopy/energy dispersive x-ray spectrometry (SEM/EDS)

NASA Astrophysics Data System (ADS)

Newbury, Dale E.; Ritchie, Nicholas W. M.

2012-06-01

Scanning electron microscopy with energy dispersive x-ray spectrometry (SEM/EDS) is a powerful and flexible elemental analysis method that can identify and quantify elements with atomic numbers > 4 (Be) present as major constituents (where the concentration C > 0.1 mass fraction, or 10 weight percent), minor (0.01<= C <= 0.1) and trace (C < 0.01, with a minimum detectable limit of ~+/- 0.0005 - 0.001 under routine measurement conditions, a level which is analyte and matrix dependent ). SEM/EDS can select specimen volumes with linear dimensions from ~ 500 nm to 5 μm depending on composition (masses ranging from ~ 10 pg to 100 pg) and can provide compositional maps that depict lateral elemental distributions. Despite the maturity of SEM/EDS, which has a history of more than 40 years, and the sophistication of modern analytical software, the method is vulnerable to serious shortcomings that can lead to incorrect elemental identifications and quantification errors that significantly exceed reasonable expectations. This paper will describe shortcomings in peak identification procedures, limitations on the accuracy of quantitative analysis due to specimen topography or failures in physical models for matrix corrections, and quantitative artifacts encountered in xray elemental mapping. Effective solutions to these problems are based on understanding the causes and then establishing appropriate measurement science protocols. NIST DTSA II and Lispix are open source analytical software available free at www.nist.gov that can aid the analyst in overcoming significant limitations to SEM/EDS.

Quantifying the energy required for groundwater pumping across a regional aquifer system

NASA Astrophysics Data System (ADS)

Ronayne, M. J.; Shugert, D. T.

2017-12-01

Groundwater pumping can be a substantial source of energy expenditure, particularly in semiarid regions with large depths to water. In this study we assessed the energy required for groundwater pumping in the Denver Basin aquifer system, a group of sedimentary rock aquifers used for municipal water supply in Colorado. In recent decades, declining water levels in the Denver Basin aquifers has resulted in increased pumping lifts and higher energy use rates. We quantified the spatially variable energy intensity for groundwater pumping by analyzing spatial variations in the lift requirement. The median energy intensities for two major aquifers were 1.2 and 1.8 kWh m-3. Considering typical municipal well production rates and household water use in the study area, these results indicate that the energy cost associated with groundwater pumping can be a significant fraction (>20%) of the total electricity consumption for all household end uses. Pumping at this scale (hundreds of municipal wells producing from deep aquifers) also generates substantial greenhouse gas emissions. Analytical wellfield modeling conducted as part of this study clearly demonstrates how multiple components of the lift impact the energy requirement. Results provide guidance for water management strategies that reduce energy expenditure.

System Architecture Development for Energy and Water Infrastructure Data Management and Geovisual Analytics

NASA Astrophysics Data System (ADS)

Berres, A.; Karthik, R.; Nugent, P.; Sorokine, A.; Myers, A.; Pang, H.

2017-12-01

Building an integrated data infrastructure that can meet the needs of a sustainable energy-water resource management requires a robust data management and geovisual analytics platform, capable of cross-domain scientific discovery and knowledge generation. Such a platform can facilitate the investigation of diverse complex research and policy questions for emerging priorities in Energy-Water Nexus (EWN) science areas. Using advanced data analytics, machine learning techniques, multi-dimensional statistical tools, and interactive geovisualization components, such a multi-layered federated platform is being developed, the Energy-Water Nexus Knowledge Discovery Framework (EWN-KDF). This platform utilizes several enterprise-grade software design concepts and standards such as extensible service-oriented architecture, open standard protocols, event-driven programming model, enterprise service bus, and adaptive user interfaces to provide a strategic value to the integrative computational and data infrastructure. EWN-KDF is built on the Compute and Data Environment for Science (CADES) environment in Oak Ridge National Laboratory (ORNL).

Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules

DOE PAGES

White, Alec F.; Head-Gordon, Martin; McCurdy, C. William

2017-01-30

The computation of Siegert energies by analytic continuation of bound state energies has recently been applied to shape resonances in polyatomic molecules by several authors. Here, we critically evaluate a recently proposed analytic continuation method based on low order (type III) Padé approximants as well as an analytic continuation method based on high order (type II) Padé approximants. We compare three classes of stabilizing potentials: Coulomb potentials, Gaussian potentials, and attenuated Coulomb potentials. These methods are applied to a model potential where the correct answer is known exactly and to the 2Π g shape resonance of N 2 - whichmore » has been studied extensively by other methods. Both the choice of stabilizing potential and method of analytic continuation prove to be important to the accuracy of the results. We then conclude that an attenuated Coulomb potential is the most effective of the three for bound state analytic continuation methods. With the proper potential, such methods show promise for algorithmic determination of the positions and widths of molecular shape resonances.« less

Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Alec F.; Head-Gordon, Martin; McCurdy, C. William

The computation of Siegert energies by analytic continuation of bound state energies has recently been applied to shape resonances in polyatomic molecules by several authors. Here, we critically evaluate a recently proposed analytic continuation method based on low order (type III) Padé approximants as well as an analytic continuation method based on high order (type II) Padé approximants. We compare three classes of stabilizing potentials: Coulomb potentials, Gaussian potentials, and attenuated Coulomb potentials. These methods are applied to a model potential where the correct answer is known exactly and to the 2Π g shape resonance of N 2 - whichmore » has been studied extensively by other methods. Both the choice of stabilizing potential and method of analytic continuation prove to be important to the accuracy of the results. We then conclude that an attenuated Coulomb potential is the most effective of the three for bound state analytic continuation methods. With the proper potential, such methods show promise for algorithmic determination of the positions and widths of molecular shape resonances.« less

Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components.

PubMed

Makarewicz, Jan; Shirkov, Leonid

2016-05-28

The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center of mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy De of 392 cm(-1) is close to that of 387 cm(-1) calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, De for PAr becomes slightly lower than De for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.

Cluster Size Optimization in Sensor Networks with Decentralized Cluster-Based Protocols

PubMed Central

Amini, Navid; Vahdatpour, Alireza; Xu, Wenyao; Gerla, Mario; Sarrafzadeh, Majid

2011-01-01

Network lifetime and energy-efficiency are viewed as the dominating considerations in designing cluster-based communication protocols for wireless sensor networks. This paper analytically provides the optimal cluster size that minimizes the total energy expenditure in such networks, where all sensors communicate data through their elected cluster heads to the base station in a decentralized fashion. LEACH, LEACH-Coverage, and DBS comprise three cluster-based protocols investigated in this paper that do not require any centralized support from a certain node. The analytical outcomes are given in the form of closed-form expressions for various widely-used network configurations. Extensive simulations on different networks are used to confirm the expectations based on the analytical results. To obtain a thorough understanding of the results, cluster number variability problem is identified and inspected from the energy consumption point of view. PMID:22267882

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

NASA Astrophysics Data System (ADS)

Ünal, Aslı; Bozkaya, Uǧur

2018-03-01

An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol-1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol-1. Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol-1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics.

PubMed

Ünal, Aslı; Bozkaya, Uğur

2018-03-28

An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol -1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol -1 . Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol -1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

Self-organizing plasma behavior in multiple grid IEC fusion devices for propulsion

NASA Astrophysics Data System (ADS)

McGuire, Thomas; Dietrich, Carl; Sedwick, Raymond

2004-11-01

Inertial Electrostatic Confinement, IEC, of charged particles for the purpose of producing fusion energy is a low mass alternative to more traditional magnetic and inertial confinement fusion schemes. Experimental fusion production and energy efficiency in IEC devices to date has been hindered by confinement limitations. Analysis of the major loss mechanisms suggests that the low pressure beam-beam interaction regime holds the most promise for improved efficiency operation. Numerical simulation of multiple grid schemes shows greatly increased confinement times over contemporary single grid designs by electrostatic focusing of the ion beams. An analytical model of this focusing is presented. With the increased confinement, beams self-organize from a uniform condition into bunches that oscillate at the bounce frequency. The bunches from neighboring beams are then observed to synchronize with each other. Analysis of the anisotropic collisional dynamics responsible for the synchronization is presented. The importance of focusing and density on the beam dynamics are examined. Further, this synchronization appears to modify the particle distribution so as to maintain the non-maxwellian, beam-like energy profile within a bunch. The ability of synchronization to modify and counter-act the thermalization process is examined analytically at the 2-body interaction level and as a conglomeration of particles via numerical simulation. Detailed description of the experiment under development at MIT to investigate the synchronization phenomenon is presented.

In-situ removal and characterisation of uranium-containing particles from sediments surrounding the Fukushima Daiichi Nuclear Power Plant

NASA Astrophysics Data System (ADS)

Martin, P. G.; Griffiths, I.; Jones, C. P.; Stitt, C. A.; Davies-Milner, M.; Mosselmans, J. F. W.; Yamashiki, Y.; Richards, D. A.; Scott, T. B.

2016-03-01

Traditional methods to locate and subsequently study radioactive fallout particles have focused heavily on autoradiography coupled with in-situ analytical techniques. Presented here is the application of a Variable Pressure Scanning Electron Microscope with both backscattered electron and energy dispersive spectroscopy detectors, along with a micromanipulator setup and electron-hardening adhesive to isolate and remove individual particles before synchrotron radiation analysis. This system allows for a greater range of new and existing analytical techniques, at increased detail and speed, to be applied to the material. Using this method, it was possible to erform detailed energy dispersive spectroscopy and synchrotron radiation characterisation of material likely ejected from the Fukushima Daiichi Nuclear Power Plant found within a sediment sample collected from the edge of the 30 km exclusion zone. Particulate material sub-micron in maximum dimension examined during this work via energy dispersive spectroscopy was observed to contain uranium at levels between 19.68 and 28.35 weight percent, with the application of synchrotron radiation spectroscopy confirming its presence as a major constituent. With great effort and cost being devoted to the remediation of significant areas of eastern Japan affected by the incident, it is crucial to gain the greatest possible understanding of the nature of this contamination in order to inform the most appropriate clean-up response.

Green approach using monolithic column for simultaneous determination of coformulated drugs.

PubMed

Yehia, Ali M; Mohamed, Heba M

2016-06-01

Green chemistry and sustainability is now entirely encompassed across the majority of pharmaceutical companies and research labs. Researchers' attention is careworn toward implementing the green analytical chemistry principles for more eco-friendly analytical methodologies. Solvents play a dominant role in determining the greenness of the analytical procedure. Using safer solvents, the greenness profile of the methodology could be increased remarkably. In this context, a green chromatographic method has been developed and validated for the simultaneous determination of phenylephrine, paracetamol, and guaifenesin in their ternary pharmaceutical mixture. The chromatographic separation was carried out using monolithic column and green solvents as mobile phase. The use of monolithic column allows efficient separation protocols at higher flow rates, which results in short time of analysis. Two-factor three-level experimental design was used to optimize the chromatographic conditions. The greenness profile of the proposed methodology was assessed using eco-scale as a green metrics and was found to be an excellent green method with regard to the usage and production of hazardous chemicals and solvents, energy consumption, and amount of produced waste. The proposed method improved the environmental impact without compromising the analytical performance criteria and could be used as a safer alternate for the routine analysis of the studied drugs. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Influence of transverse-shear and large-deformation effects on the low-speed impact response of laminated composite plates

NASA Technical Reports Server (NTRS)

Ambur, Damodar R.; Starnes, James H., Jr.; Prasad, Chunchu B.

1993-01-01

An analytical procedure is presented for determining the transient response of simply supported, rectangular laminated composite plates subjected to impact loads from airgun-propelled or dropped-weight impactors. A first-order shear-deformation theory is included in the analysis to represent properly any local short-wave-length transient bending response. The impact force is modeled as a locally distributed load with a cosine-cosine distribution. A double Fourier series expansion and the Timoshenko small-increment method are used to determine the contact force, out-of-plane deflections, and in-plane strains and stresses at any plate location due to an impact force at any plate location. The results of experimental and analytical studies are compared for quasi-isotropic laminates. The results indicate that using the appropriate local force distribution for the locally loaded area and including transverse-shear-deformation effects in the laminated plate response analysis are important. The applicability of the present analytical procedure based on small deformation theory is investigated by comparing analytical and experimental results for combinations of quasi-isotropic laminate thicknesses and impact energy levels. The results of this study indicate that large-deformation effects influence the response of both 24- and 32-ply laminated plates, and that a geometrically nonlinear analysis is required for predicting the response accurately.

betaFIT: A computer program to fit pointwise potentials to selected analytic functions

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.; Pashov, Asen

2017-01-01

This paper describes program betaFIT, which performs least-squares fits of sets of one-dimensional (or radial) potential function values to four different types of sophisticated analytic potential energy functional forms. These families of potential energy functions are: the Expanded Morse Oscillator (EMO) potential [J Mol Spectrosc 1999;194:197], the Morse/Long-Range (MLR) potential [Mol Phys 2007;105:663], the Double Exponential/Long-Range (DELR) potential [J Chem Phys 2003;119:7398], and the "Generalized Potential Energy Function (GPEF)" form introduced by Šurkus et al. [Chem Phys Lett 1984;105:291], which includes a wide variety of polynomial potentials, such as the Dunham [Phys Rev 1932;41:713], Simons-Parr-Finlan [J Chem Phys 1973;59:3229], and Ogilvie-Tipping [Proc R Soc A 1991;378:287] polynomials, as special cases. This code will be useful for providing the realistic sets of potential function shape parameters that are required to initiate direct fits of selected analytic potential functions to experimental data, and for providing better analytical representations of sets of ab initio results.

[application of the analytical transmission electron microscopy techniques for detection, identification and visualization of localization of nanoparticles of titanium and cerium oxides in mammalian cells].

PubMed

Shebanova, A S; Bogdanov, A G; Ismagulova, T T; Feofanov, A V; Semenyuk, P I; Muronets, V I; Erokhina, M V; Onishchenko, G E; Kirpichnikov, M P; Shaitan, K V

2014-01-01

This work represents the results of the study on applicability of the modern methods of analytical transmission electron microscopy for detection, identification and visualization of localization of nanoparticles of titanium and cerium oxides in A549 cell, human lung adenocarcinoma cell line. A comparative analysis of images of the nanoparticles in the cells obtained in the bright field mode of transmission electron microscopy, under dark-field scanning transmission electron microscopy and high-angle annular dark field scanning transmission electron was performed. For identification of nanoparticles in the cells the analytical techniques, energy-dispersive X-ray spectroscopy and electron energy loss spectroscopy, were compared when used in the mode of obtaining energy spectrum from different particles and element mapping. It was shown that the method for electron tomography is applicable to confirm that nanoparticles are localized in the sample but not coated by contamination. The possibilities and fields of utilizing different techniques for analytical transmission electron microscopy for detection, visualization and identification of nanoparticles in the biological samples are discussed.

Relativistic calculation of correlational energy for a helium-like atom

DOE Office of Scientific and Technical Information (OSTI.GOV)

Palchikov, V.G.

This paper presents an analytical method for calculating the firstorder correlational energy from the electron interaction, taking account of lag effects. Explicit analytical expressions are obtained for radial matrix elements. The nonrelativistic limit is investigated. The given method may be used to calculate correlation effects in higher orders of perturbation theory (second and higher orders with respect to 1/z) using the Strum expansion for the Coulomb Green's functions.

A multigroup radiation diffusion test problem: Comparison of code results with analytic solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shestakov, A I; Harte, J A; Bolstad, J H

2006-12-21

We consider a 1D, slab-symmetric test problem for the multigroup radiation diffusion and matter energy balance equations. The test simulates diffusion of energy from a hot central region. Opacities vary with the cube of the frequency and radiation emission is given by a Wien spectrum. We compare results from two LLNL codes, Raptor and Lasnex, with tabular data that define the analytic solution.

Experimental Results from the Thermal Energy Storage-1 (TES-1) Flight Experiment

NASA Technical Reports Server (NTRS)

Wald, Lawrence W.; Tolbert, Carol; Jacqmin, David

1995-01-01

The Thermal Energy Storage-1 (TES-1) is a flight experiment that flew on the Space Shuttle Columbia (STS-62), in March 1994, as part of the OAST-2 mission. TES-1 is the first experiment in a four experiment suite designed to provide data for understanding the long duration microgravity behavior of thermal energy storage fluoride salts that undergo repeated melting and freezing. Such data have never been obtained before and have direct application for the development of space-based solar dynamic (SD) power systems. These power systems will store solar energy in a thermal energy salt such as lithium fluoride or calcium fluoride. The stored energy is extracted during the shade portion of the orbit. This enables the solar dynamic power system to provide constant electrical power over the entire orbit. Analytical computer codes have been developed for predicting performance of a spaced-based solar dynamic power system. Experimental verification of the analytical predictions is needed prior to using the analytical results for future space power design applications. The four TES flight experiments will be used to obtain the needed experimental data. This paper will focus on the flight results from the first experiment, TES-1, in comparison to the predicted results from the Thermal Energy Storage Simulation (TESSIM) analytical computer code. The TES-1 conceptual development, hardware design, final development, and system verification testing were accomplished at the NASA lewis Research Center (LeRC). TES-1 was developed under the In-Space Technology Experiment Program (IN-STEP), which sponsors NASA, industry, and university flight experiments designed to enable and enhance space flight technology. The IN-STEP Program is sponsored by the Office of Space Access and Technology (OSAT).

Acceptor binding energies in GaN and AlN

NASA Astrophysics Data System (ADS)

Mireles, Francisco; Ulloa, Sergio E.

1998-08-01

We employ effective-mass theory for degenerate hole bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C, and Si substitutional acceptors in GaN and AlN. The calculations are performed through the 6×6 Rashba-Sheka-Pikus and the Luttinger-Kohn matrix Hamiltonians for wurtzite (WZ) and zinc-blende (ZB) crystal phases, respectively. An analytic representation for the acceptor pseudopotential is used to introduce the specific nature of the impurity atoms. The energy shift due to polaron effects is also considered in this approach. The ionization energy estimates are in very good agreement with those reported experimentally in WZ GaN. The binding energies for ZB GaN acceptors are all predicted to be shallower than the corresponding impurities in the WZ phase. The binding-energy dependence upon the crystal-field splitting in WZ GaN is analyzed. Ionization levels in AlN are found to have similar ``shallow'' values to those in GaN, but with some important differences which depend on the band structure parametrizations, especially the value of the crystal-field splitting used.

Some aspects of analytical chemistry as applied to water quality assurance techniques for reclaimed water: The potential use of X-ray fluorescence spectrometry for automated on-line fast real-time simultaneous multi-component analysis of inorganic pollutants in reclaimed water

NASA Technical Reports Server (NTRS)

Ling, A. C.; Macpherson, L. H.; Rey, M.

1981-01-01

The potential use of isotopically excited energy dispersive X-ray fluorescence (XRF) spectrometry for automated on line fast real time (5 to 15 minutes) simultaneous multicomponent (up to 20) trace (1 to 10 parts per billion) analysis of inorganic pollutants in reclaimed water was examined. Three anionic elements (chromium 6, arsenic and selenium) were studied. The inherent lack of sensitivity of XRF spectrometry for these elements mandates use of a preconcentration technique and various methods were examined, including: several direct and indirect evaporation methods; ion exchange membranes; selective and nonselective precipitation; and complexation processes. It is shown tha XRF spectrometry itself is well suited for automated on line quality assurance, and can provide a nondestructive (and thus sample storage and repeat analysis capabilities) and particularly convenient analytical method. Further, the use of an isotopically excited energy dispersive unit (50 mCi Cd-109 source) coupled with a suitable preconcentration process can provide sufficient sensitivity to achieve the current mandated minimum levels of detection without the need for high power X-ray generating tubes.

Challenges and opportunities for implementing sustainable energy strategies in coastal communities of Baja California Sur, Mexico

NASA Astrophysics Data System (ADS)

Etcheverry, Jose R.

This dissertation explores the potential of renewable energy and efficiency strategies to solve the energy challenges faced by the people living in the biosphere reserve of El Vizcaino, which is located in the North Pacific region of the Mexican state of Baja California Sur. This research setting provides a practical analytical milieu to understand better the multiple problems faced by practitioners and agencies trying to implement sustainable energy solutions in Mexico. The thesis starts with a literature review (chapter two) that examines accumulated international experience regarding the development of renewable energy projects as a prelude to identifying the most salient implementation barriers impeding this type of initiatives. Two particularly salient findings from the literature review include the importance of considering gender issues in energy analysis and the value of using participatory research methods. These findings informed fieldwork design and the analytical framework of the dissertation. Chapter three surveys electricity generation as well as residential and commercial electricity use in nine coastal communities located in El Vizcaino. Chapter three summarizes the fieldwork methodology used, which relies on a mix of qualitative and quantitative research methods that aim at enabling a gender-disaggregated analysis to describe more accurately local energy uses, needs, and barriers. Chapter four describes the current plans of the state government, which are focused in expanding one of the state's diesel-powered electricity grids to El Vizcaino. The Chapter also examines the potential for replacing diesel generators with a combination of renewable energy systems and efficiency measures in the coastal communities sampled. Chapter five analyzes strategies to enable the implementation of sustainable energy approaches in El Vizcaino. Chapter five highlights several international examples that could be useful to inform organizational changes at the federal and state level aimed at fostering renewable energy and efficiency initiatives that enhance energy security, protect the environment, and also increase economic opportunities in El Vizcaino and elsewhere in Mexico. Chapter six concludes the thesis by providing: a summary of all key findings, a broad analysis of the implications of the research, and an overview of future lines of inquiry.

Using EMIS to Identify Top Opportunities for Commercial Building Efficiency

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Guanjing; Singla, Rupam; Granderson, Jessica

Energy Management and Information Systems (EMIS) comprise a broad family of tools and services to manage commercial building energy use. These technologies offer a mix of capabilities to store, display, and analyze energy use and system data, and in some cases, provide control. EMIS technologies enable 10–20 percent site energy savings in best practice implementations. Energy Information System (EIS) and Fault Detection and Diagnosis (FDD) systems are two key technologies in the EMIS family. Energy Information Systems are broadly defined as the web-based software, data acquisition hardware, and communication systems used to analyze and display building energy performance. At amore » minimum, an EIS provides daily, hourly or sub-hourly interval meter data at the whole-building level, with graphical and analytical capability. Fault Detection and Diagnosis systems automatically identify heating, ventilation, and air-conditioning (HVAC) system or equipment-level performances issues, and in some cases are able to isolate the root causes of the problem. They use computer algorithms to continuously analyze system-level operational data to detect faults and diagnose their causes. Many FDD tools integrate the trend log data from a Building Automation System (BAS) but otherwise are stand-alone software packages; other types of FDD tools are implemented as “on-board” equipment-embedded diagnostics. (This document focuses on the former.) Analysis approaches adopted in FDD technologies span a variety of techniques from rule-based methods to process history-based approaches. FDD tools automate investigations that can be conducted via manual data inspection by someone with expert knowledge, thereby expanding accessibility and breath of analysis opportunity, and also reducing complexity.« less

[Progress in the application of laser ablation ICP-MS to surface microanalysis in material science].

PubMed

Zhang, Yong; Jia, Yun-hai; Chen, Ji-wen; Shen, Xue-jing; Liu, Ying; Zhao, Leiz; Li, Dong-ling; Hang, Peng-cheng; Zhao, Zhen; Fan, Wan-lun; Wang, Hai-zhou

2014-08-01

In the present paper, apparatus and theory of surface analysis is introduced, and the progress in the application of laser ablation ICP-MS to microanalysis in ferrous, nonferrous and semiconductor field is reviewed in detail. Compared with traditional surface analytical tools, such as SEM/EDS (scanning electron microscopy/energy dispersive spectrum), EPMA (electron probe microanalysis analysis), AES (auger energy spectrum), etc. the advantage is little or no sample preparation, adjustable spatial resolution according to analytical demand, multi-element analysis and high sensitivity. It is now a powerful complementary method to traditional surface analytical tool. With the development of LA-ICP-MS technology maturing, more and more analytical workers will use this powerful tool in the future, and LA-ICP-MS will be a super star in elemental analysis field just like LIBS (Laser-induced breakdown spectroscopy).

A hidden analytic structure of the Rabi model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moroz, Alexander, E-mail: wavescattering@yahoo.com

2014-01-15

The Rabi model describes the simplest interaction between a cavity mode with a frequency ω{sub c} and a two-level system with a resonance frequency ω{sub 0}. It is shown here that the spectrum of the Rabi model coincides with the support of the discrete Stieltjes integral measure in the orthogonality relations of recently introduced orthogonal polynomials. The exactly solvable limit of the Rabi model corresponding to Δ=ω{sub 0}/(2ω{sub c})=0, which describes a displaced harmonic oscillator, is characterized by the discrete Charlier polynomials in normalized energy ϵ, which are orthogonal on an equidistant lattice. A non-zero value of Δ leads tomore » non-classical discrete orthogonal polynomials ϕ{sub k}(ϵ) and induces a deformation of the underlying equidistant lattice. The results provide a basis for a novel analytic method of solving the Rabi model. The number of ca. 1350 calculable energy levels per parity subspace obtained in double precision (cca 16 digits) by an elementary stepping algorithm is up to two orders of magnitude higher than is possible to obtain by Braak’s solution. Any first n eigenvalues of the Rabi model arranged in increasing order can be determined as zeros of ϕ{sub N}(ϵ) of at least the degree N=n+n{sub t}. The value of n{sub t}>0, which is slowly increasing with n, depends on the required precision. For instance, n{sub t}≃26 for n=1000 and dimensionless interaction constant κ=0.2, if double precision is required. Given that the sequence of the lth zeros x{sub nl}’s of ϕ{sub n}(ϵ)’s defines a monotonically decreasing discrete flow with increasing n, the Rabi model is indistinguishable from an algebraically solvable model in any finite precision. Although we can rigorously prove our results only for dimensionless interaction constant κ<1, numerics and exactly solvable example suggest that the main conclusions remain to be valid also for κ≥1. -- Highlights: •A significantly simplified analytic solution of the Rabi model. •The spectrum is the lattice of discrete orthogonal polynomials. •Up to 1350 levels in double precision can be obtained for a given parity. •Omission of any level can be easily detected.« less

Linear and nonlinear Fano resonance in the main chain-structure of additional defects with an isolated ring composed of defects

NASA Astrophysics Data System (ADS)

Ding, Xiu-Huan; Wang, Rui; Qiao, Qian; Zhang, Cun-Xi

2018-03-01

As is well known, Fano resonance originates from the interference between a continuum energy band and an embedded discrete energy level. We study transmission properties of the discrete chain-structure of additional defects with an isolated ring composed of N defect states, and obtain the analytical transmission coefficient of similar Fano formula. Using the formula, we reveal conditions for perfect reflections and transmissions due to either destructive or constructive interferences. It is found that a nonlinear Kerr-like response leads to bistable transmission, and for either linear cases or nonlinear ones, the defects in main arrays have a major impact on perfect reflections, but has no effect on perfect transmission.

Coupled channel effects on resonance states of positronic alkali atom

NASA Astrophysics Data System (ADS)

Yamashita, Takuma; Kino, Yasushi

2018-01-01

S-wave Feshbach resonance states belonging to dipole series in positronic alkali atoms (e+Li, e+Na, e+K, e+Rb and e+Cs) are studied by coupled-channel calculations within a three-body model. Resonance energies and widths below a dissociation threshold of alkali-ion and positronium are calculated with a complex scaling method. Extended model potentials that provide positronic pseudo-alkali-atoms are introduced to investigate the relationship between the resonance states and dissociation thresholds based on a three-body dynamics. Resonances of the dipole series below a dissociation threshold of alkali-atom and positron would have some associations with atomic energy levels that results in longer resonance lifetimes than the prediction of the analytical law derived from the ion-dipole interaction.

A proposed concept for the extraction of energy stored in magnetic or electric fields in space

NASA Technical Reports Server (NTRS)

Papailiou, D. D.

1976-01-01

It is known that enormous energy resources associated with electric, magnetic, gravitational, and other fields exist in space. It is also known that the major difficulty in 'tapping' this energy arises from the extremely low density level at which this energy exists. An analytical study has been made of a particular scheme that appears promising for an efficient utilization of some of these energy resources in propulsion. The principle involves the exchange of energy between a fluctuating magnetic field and a velocity field of electrically conducting fluid in turbulent motion located onboard a spacecraft. Under certain conditions the total energy of the turbulent flow field onboard the spacecraft can be increased and this increase appears in the form of Joulean heat. The utilization of the fluctuating part of the magnetic field, in the form of Joulean dissipation (because of its random character) does not introduce any drag on the spacecraft. The application appears promising for flights in the vicinity of Jupiter and other planets. The rate at which energy is gained by the conducting fluid is of the order of 100 watts when the rms value of the fluctuating magnetic field strength is about 1 gauss.

The Global Experience of Deployment of Energy-Efficient Technologies in High-Rise Construction

NASA Astrophysics Data System (ADS)

Potienko, Natalia D.; Kuznetsova, Anna A.; Solyakova, Darya N.; Klyueva, Yulia E.

2018-03-01

The objective of this research is to examine issues related to the increasing importance of energy-efficient technologies in high-rise construction. The aim of the paper is to investigate modern approaches to building design that involve implementation of various energy-saving technologies in diverse climates and at different structural levels, including the levels of urban development, functionality, planning, construction and engineering. The research methodology is based on the comprehensive analysis of the advanced global expertise in the design and construction of energy-efficient high-rise buildings, with the examination of their positive and negative features. The research also defines the basic principles of energy-efficient architecture. Besides, it draws parallels between the climate characteristics of countries that lead in the field of energy-efficient high-rise construction, on the one hand, and the climate in Russia, on the other, which makes it possible to use the vast experience of many countries, wholly or partially. The paper also gives an analytical review of the results arrived at by implementing energy efficiency principles into high-rise architecture. The study findings determine the impact of energy-efficient technologies on high-rise architecture and planning solutions. In conclusion, the research states that, apart from aesthetic and compositional interpretation of architectural forms, an architect nowadays has to address the task of finding a synthesis between technological and architectural solutions, which requires knowledge of advanced technologies. The study findings reveal that the implementation of modern energy-efficient technologies into high-rise construction is of immediate interest and is sure to bring long-term benefits.

On the equilibrium charge density at tilt grain boundaries

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.

1998-05-01

The equilibrium charge density and free energy of tilt grain boundaries as a function of their misorientation is computed using a Monte Carlo simulation that takes into account both the electrostatic and configurational energies associated with charges at the grain boundary. The computed equilibrium charge density increases with the grain-boundary angle and approaches a saturation value. The equilibrium charge density at large-angle grain boundaries compares well with experimental values for large-angle tilt boundaries in GaAs. The computed grain-boundary electrostatic energy is in agreement with the analytical solution to a one-dimensional Poisson equation at high donor densities but indicates that the analytical solution overestimates the electrostatic energy at lower donor densities.

An analytical reconstruction model of the spread-out Bragg peak using laser-accelerated proton beams.

PubMed

Tao, Li; Zhu, Kun; Zhu, Jungao; Xu, Xiaohan; Lin, Chen; Ma, Wenjun; Lu, Haiyang; Zhao, Yanying; Lu, Yuanrong; Chen, Jia-Er; Yan, Xueqing

2017-07-07

With the development of laser technology, laser-driven proton acceleration provides a new method for proton tumor therapy. However, it has not been applied in practice because of the wide and decreasing energy spectrum of laser-accelerated proton beams. In this paper, we propose an analytical model to reconstruct the spread-out Bragg peak (SOBP) using laser-accelerated proton beams. Firstly, we present a modified weighting formula for protons of different energies. Secondly, a theoretical model for the reconstruction of SOBPs with laser-accelerated proton beams has been built. It can quickly calculate the number of laser shots needed for each energy interval of the laser-accelerated protons. Finally, we show the 2D reconstruction results of SOBPs for laser-accelerated proton beams and the ideal situation. The final results show that our analytical model can give an SOBP reconstruction scheme that can be used for actual tumor therapy.

A Novel IEEE 802.15.4e DSME MAC for Wireless Sensor Networks

PubMed Central

Sahoo, Prasan Kumar; Pattanaik, Sudhir Ranjan; Wu, Shih-Lin

2017-01-01

IEEE 802.15.4e standard proposes Deterministic and Synchronous Multichannel Extension (DSME) mode for wireless sensor networks (WSNs) to support industrial, commercial and health care applications. In this paper, a new channel access scheme and beacon scheduling schemes are designed for the IEEE 802.15.4e enabled WSNs in star topology to reduce the network discovery time and energy consumption. In addition, a new dynamic guaranteed retransmission slot allocation scheme is designed for devices with the failure Guaranteed Time Slot (GTS) transmission to reduce the retransmission delay. To evaluate our schemes, analytical models are designed to analyze the performance of WSNs in terms of reliability, delay, throughput and energy consumption. Our schemes are validated with simulation and analytical results and are observed that simulation results well match with the analytical one. The evaluated results of our designed schemes can improve the reliability, throughput, delay, and energy consumptions significantly. PMID:28275216

A Novel IEEE 802.15.4e DSME MAC for Wireless Sensor Networks.

PubMed

Sahoo, Prasan Kumar; Pattanaik, Sudhir Ranjan; Wu, Shih-Lin

2017-01-16

IEEE 802.15.4e standard proposes Deterministic and Synchronous Multichannel Extension (DSME) mode for wireless sensor networks (WSNs) to support industrial, commercial and health care applications. In this paper, a new channel access scheme and beacon scheduling schemes are designed for the IEEE 802.15.4e enabled WSNs in star topology to reduce the network discovery time and energy consumption. In addition, a new dynamic guaranteed retransmission slot allocation scheme is designed for devices with the failure Guaranteed Time Slot (GTS) transmission to reduce the retransmission delay. To evaluate our schemes, analytical models are designed to analyze the performance of WSNs in terms of reliability, delay, throughput and energy consumption. Our schemes are validated with simulation and analytical results and are observed that simulation results well match with the analytical one. The evaluated results of our designed schemes can improve the reliability, throughput, delay, and energy consumptions significantly.

Spacecraft Observations and Analytic Theory of Crescent-Shaped Electron Distributions in Asymmetric Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Egedal, J.; Le, A.; Daughton, W.; Wetherton, B.; Cassak, P. A.; Chen, L.-J.; Lavraud, B.; Torbert, R. B.; Dorelli, J.; Gershman, D. J.; Avanov, L. A.

2016-10-01

Supported by a kinetic simulation, we derive an exclusion energy parameter EX providing a lower kinetic energy bound for an electron to cross from one inflow region to the other during magnetic reconnection. As by a Maxwell demon, only high-energy electrons are permitted to cross the inner reconnection region, setting the electron distribution function observed along the low-density side separatrix during asymmetric reconnection. The analytic model accounts for the two distinct flavors of crescent-shaped electron distributions observed by spacecraft in a thin boundary layer along the low-density separatrix.

Spacecraft Observations and Analytic Theory of Crescent-Shaped Electron Distributions in Asymmetric Magnetic Reconnection

NASA Technical Reports Server (NTRS)

Egedal, J.; Le, A.; Daughton, W.; Wetherton, B.; Cassak, P.A.; Chen, L.-J.; Lavraud, B.; Trobert, Roy; Dorelli, J.; Gershman, D. J.;

An Improved Analytic Model for Microdosimeter Response

NASA Technical Reports Server (NTRS)

Shinn, Judy L.; Wilson, John W.; Xapsos, Michael A.

2001-01-01

An analytic model used to predict energy deposition fluctuations in a microvolume by ions through direct events is improved to include indirect delta ray events. The new model can now account for the increase in flux at low lineal energy when the ions are of very high energy. Good agreement is obtained between the calculated results and available data for laboratory ion beams. Comparison of GCR (galactic cosmic ray) flux between Shuttle TEPC (tissue equivalent proportional counter) flight data and current calculations draws a different assessment of developmental work required for the GCR transport code (HZETRN) than previously concluded.

Rotational cross sections and rate coefficients of aluminium monoxide AlO(X2Σ+) induced by its collision with He(1 S) at low temperature

NASA Astrophysics Data System (ADS)

Tchakoua, Théophile; Nkot Nkot, Pierre René; Fifen, Jean Jules; Nsangou, Mama; Motapon, Ousmanou

2018-06-01

We present the first potential energy surface (PES) for the AlO(X2Σ+)-He(1 S) van der Waals complex. This PES has been calculated at the RCCSD(T) level of theory. The mixed Gaussian/Exponential Extrapolation Scheme of complete basis set [CBS(D,T,Q)] was employed. The PES was fitted using global analytical method. This fitted PES was used subsequently in the close-coupling approach for the computation of the state-to-state collisional excitation cross sections of the fine-structure levels of the AlO-He complex. Collision energies were taken up to 2500 cm-1 and they yield after thermal averaging, state-to-state rate coefficients up to 300 K. The propensity rules between the lowest fine-structure levels were studied. These rules show, on one hand, a strong propensity in favour of odd ΔN transitions, and on the other hand, that cross sections and collisional rate coefficients for Δj = ΔN transitions are larger than those for Δj ≠ ΔN transitions.

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

NASA Astrophysics Data System (ADS)

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

2014-12-01

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

Energy structure of MHD flow coupling with outer resistance circuit

NASA Astrophysics Data System (ADS)

Huang, Z. Y.; Liu, Y. J.; Chen, Y. Q.; Peng, Z. L.

2015-08-01

Energy structure of MHD flow coupling with outer resistance circuit is studied to illuminate qualitatively and quantitatively the energy relation of this basic MHD flow system with energy input and output. Energy structure are analytically derived based on the Navier-Stocks equations for two-dimensional fully-developed flow and generalized Ohm's Law. The influences of applied magnetic field, Hall parameter and conductivity on energy structure are discussed based on the analytical results. Associated energies in MHD flow are deduced and validated by energy conservation. These results reveal that energy structure consists of two sub structures: electrical energy structure and internal energy structure. Energy structure and its sub structures provide an integrated theoretical energy path of the MHD system. Applied magnetic field and conductivity decrease the input energy, dissipation by fluid viscosity and internal energy but increase the ratio of electrical energy to input energy, while Hall parameter has the opposite effects. These are caused by their different effects on Bulk velocity, velocity profiles, voltage and current in outer circuit. Understanding energy structure helps MHD application designers to actively adjust the allocation of different parts of energy so that it is more reasonable and desirable.

The threshold laws for electron-atom and positron-atom impact ionization

NASA Technical Reports Server (NTRS)

Temkin, A.

1983-01-01

The Coulomb-dipole theory is employed to derive a threshold law for the lowest energy needed for the separation of three particles from one another. The study focuses on an electron impinging on a neutral atom, and the dipole is formed between an inner electron and the nucleus. The analytical dependence of the transition matrix element on energy is reduced to lowest order to obtain the threshold law, with the inner electron providing a shield for the nucleus. Experimental results using the LAMPF accelerator to produce a high energy beam of H- ions, which are then exposed to an optical laser beam to detach the negative H- ion, are discussed. The threshold level is found to be confined to the region defined by the upper bound of the inverse square of the Coulomb-dipole region. Difficulties in exact experimental confirmation of the threshold are considered.

Rapid and semi-analytical design and simulation of a toroidal magnet made with YBCO and MgB 2 superconductors

DOE PAGES

Dimitrov, I. K.; Zhang, X.; Solovyov, V. F.; ...

2015-07-07

Recent advances in second-generation (YBCO) high-temperature superconducting wire could potentially enable the design of super high performance energy storage devices that combine the high energy density of chemical storage with the high power of superconducting magnetic storage. However, the high aspect ratio and the considerable filament size of these wires require the concomitant development of dedicated optimization methods that account for the critical current density in type-II superconductors. In this study, we report on the novel application and results of a CPU-efficient semianalytical computer code based on the Radia 3-D magnetostatics software package. Our algorithm is used to simulate andmore » optimize the energy density of a superconducting magnetic energy storage device model, based on design constraints, such as overall size and number of coils. The rapid performance of the code is pivoted on analytical calculations of the magnetic field based on an efficient implementation of the Biot-Savart law for a large variety of 3-D “base” geometries in the Radia package. The significantly reduced CPU time and simple data input in conjunction with the consideration of realistic input variables, such as material-specific, temperature, and magnetic-field-dependent critical current densities, have enabled the Radia-based algorithm to outperform finite-element approaches in CPU time at the same accuracy levels. Comparative simulations of MgB 2 and YBCO-based devices are performed at 4.2 K, in order to ascertain the realistic efficiency of the design configurations.« less

Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2

NASA Astrophysics Data System (ADS)

Liu, Jing-Min; Zhai, Yu; Li, Hui

2017-07-01

An effective six-dimensional ab initio potential energy surface (PES) for H2-OCS which explicitly includes the intramolecular stretch normal modes of carbonyl sulfide (OCS) is presented. The electronic structure computations are carried out using the explicitly correlated coupled cluster [CCSD(T)-F12] method with the augmented correlation-consistent aug-cc-pVTZ basis set, and the accuracy is critically tested by performing a series of benchmark calculations. Analytic four-dimensional PESs are obtained by least-squares fitting vibrationally averaged interaction energies to the Morse/long-range potential model. These fits to 13 485 points have a root-mean-square deviation (RMSD) of 0.16 cm-1. The combined radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm were employed to evaluate the rovibrational energy levels for five isotopic species of the OCS-hydrogen complexes. The predicted transition frequencies and intensities based on the resulting vibrationally averaged PESs are in good agreement with the available experimental values, whose RMSDs are smaller than 0.004 cm-1 for five different species of OCS-hydrogen complexes. The calculated infrared band origin shifts for all five species of OCS-hydrogen complexes are only 0.03 cm-1 smaller than the corresponding experimental values. These validate the high quality of our PESs which can be used for modeling OCS doped in hydrogen clusters to further study quantum solution and microscopic superfluidity. In addition, the analytic coordinate transformation functions between isotopologues are also derived due to the center of mass shifting of different isotope substitutes.

Microemulsification: an approach for analytical determinations.

PubMed

Lima, Renato S; Shiroma, Leandro Y; Teixeira, Alvaro V N C; de Toledo, José R; do Couto, Bruno C; de Carvalho, Rogério M; Carrilho, Emanuel; Kubota, Lauro T; Gobbi, Angelo L

2014-09-16

We address a novel method for analytical determinations that combines simplicity, rapidity, low consumption of chemicals, and portability with high analytical performance taking into account parameters such as precision, linearity, robustness, and accuracy. This approach relies on the effect of the analyte content over the Gibbs free energy of dispersions, affecting the thermodynamic stabilization of emulsions or Winsor systems to form microemulsions (MEs). Such phenomenon was expressed by the minimum volume fraction of amphiphile required to form microemulsion (Φ(ME)), which was the analytical signal of the method. Thus, the measurements can be taken by visually monitoring the transition of the dispersions from cloudy to transparent during the microemulsification, like a titration. It bypasses the employment of electric energy. The performed studies were: phase behavior, droplet dimension by dynamic light scattering, analytical curve, and robustness tests. The reliability of the method was evaluated by determining water in ethanol fuels and monoethylene glycol in complex samples of liquefied natural gas. The dispersions were composed of water-chlorobenzene (water analysis) and water-oleic acid (monoethylene glycol analysis) with ethanol as the hydrotrope phase. The mean hydrodynamic diameter values for the nanostructures in the droplet-based water-chlorobenzene MEs were in the range of 1 to 11 nm. The procedures of microemulsification were conducted by adding ethanol to water-oleic acid (W-O) mixtures with the aid of micropipette and shaking. The Φ(ME) measurements were performed in a thermostatic water bath at 23 °C by direct observation that is based on the visual analyses of the media. The experiments to determine water demonstrated that the analytical performance depends on the composition of ME. It shows flexibility in the developed method. The linear range was fairly broad with limits of linearity up to 70.00% water in ethanol. For monoethylene glycol in water, in turn, the linear range was observed throughout the volume fraction of analyte. The best limits of detection were 0.32% v/v water to ethanol and 0.30% v/v monoethylene glycol to water. Furthermore, the accuracy was highly satisfactory. The natural gas samples provided by the Petrobras exhibited color, particulate material, high ionic strength, and diverse compounds as metals, carboxylic acids, and anions. These samples had a conductivity of up to 2630 μS cm(-1); the conductivity of pure monoethylene glycol was only 0.30 μS cm(-1). Despite such downsides, the method allowed accurate measures bypassing steps such as extraction, preconcentration, and dilution of the sample. In addition, the levels of robustness were promising. This parameter was evaluated by investigating the effect of (i) deviations in volumetric preparation of the dispersions and (ii) changes in temperature over the analyte contents recorded by the method.

Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

DOE PAGES

Ayouz, Mehdi; Babikov, Dmitri

2012-01-01

New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are added tomore » the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.« less

New FEDS Software Helps You Design for Maximum Energy Efficiency, Minimum Cost

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gilbride, Theresa L.

2003-01-30

This article was written for the Partner Update a newsletter put out by Potomac Communications for DOE's Rebuild America program. The article describes the FEDS (Federal Energy Decision System) software, the official analytical tool of the Rebuild America program. This software, developed by PNNL with support from DOE, FEMP and Rebuild, helps government entities and contractors make informed decisions about which energy efficiency improvements are the most cost effective for their facilities. FEDS churns thru literally thousands of calculations accounting for energy uses, costs, and interactions from different types of HVAC systems, lighting types, insulation levels, building types, occupancy levelsmore » and times. FEDS crunchs the numbers so decision makers can get fast reliable answers on which alternatives are the best for their particular building. In this article, we're touting the improvements in the latest upgrade of FEDS, which is available free to Rebuild America partners. We tell partners what FEDS does, how to order it, and even where to get tech support and training.« less

A New Global Potential Energy Surface for the Hydroperoxyl Radical, HO2: Reaction Coefficients for H + O2 and Vibrational Splittings for H Atom Transfer

NASA Technical Reports Server (NTRS)

Dateo, Christopher E.; Arnold, James O. (Technical Monitor)

1994-01-01

A new analytic global potential energy surface describing the hydroperoxyl radical system H((sup 2)S) + O2(X (sup 3)Sigma((sup -)(sub g))) (reversible reaction) HO2 ((X-tilde) (sup 2)A'') (reversible reaction) O((sup 3)P) + O H (X (sup 2)Pi) has been fitted using the ab initio complete active space SCF (self-consistent-field)/externally contracted configuration interaction (CASSCF/CCI) energy calculations of Walch and Duchovic. Results of quasiclassical trajectory studies to determine the rate coefficients of the forward and reverse reactions at combustion temperatures will be presented. In addition, vibrational energy levels were calculated using the quantum DVR-DGB (discrete variable representation-distributed Gaussian basis) method and the splitting due to H atom migration is investigated. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Analytical Solutions of the Schrödinger Equation for the Manning-Rosen plus Hulthén Potential Within SUSY Quantum Mechanics

NASA Astrophysics Data System (ADS)

Ahmadov, A. I.; Naeem, Maria; Qocayeva, M. V.; Tarverdiyeva, V. A.

2018-02-01

In this paper, the bound state solution of the modified radial Schrödinger equation is obtained for the Manning-Rosen plus Hulthén potential by implementing the novel improved scheme to surmount the centrifugal term. The energy eigenvalues and corresponding radial wave functions are defined for any l ≠ 0 angular momentum case via the Nikiforov-Uvarov (NU) and supersymmetric quantum mechanics (SUSYQM) methods. By using these two different methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is demonstrated. The energy levels are worked out and the corresponding normalized eigenfunctions are represented in terms of the Jacobi polynomials for arbitrary l states. A closed form of the normalization constant of the wave functions is also found. It is shown that, the energy eigenvalues and eigenfunctions are sensitive to nr radial and l orbital quantum numbers.

Separation of detector non-linearity issues and multiple ionization satellites in alpha-particle PIXE

NASA Astrophysics Data System (ADS)

Campbell, John L.; Ganly, Brianna; Heirwegh, Christopher M.; Maxwell, John A.

2018-01-01

Multiple ionization satellites are prominent features in X-ray spectra induced by MeV energy alpha particles. It follows that the accuracy of PIXE analysis using alpha particles can be improved if these features are explicitly incorporated in the peak model description when fitting the spectra with GUPIX or other codes for least-squares fitting PIXE spectra and extracting element concentrations. A method for this incorporation is described and is tested using spectra recorded on Mars by the Curiosity rover's alpha particle X-ray spectrometer. These spectra are induced by both PIXE and X-ray fluorescence, resulting in a spectral energy range from ∼1 to ∼25 keV. This range is valuable in determining the energy-channel calibration, which departs from linearity at low X-ray energies. It makes it possible to separate the effects of the satellites from an instrumental non-linearity component. The quality of least-squares spectrum fits is significantly improved, raising the level of confidence in analytical results from alpha-induced PIXE.

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.

Early Time Dynamics of Gluon Fields in High Energy Nuclear Collisions

NASA Astrophysics Data System (ADS)

Kapusta, Joseph I.; Chen, Guangyao; Fries, Rainer J.; Li, Yang

2016-12-01

Nuclei colliding at very high energy create a strong, quasi-classical gluon field during the initial phase of their interaction. We present an analytic calculation of the initial space-time evolution of this field in the limit of very high energies using a formal recursive solution of the Yang-Mills equations. We provide analytic expressions for the initial chromo-electric and chromo-magnetic fields and for their energy-momentum tensor. In particular, we discuss event-averaged results for energy density and energy flow as well as for longitudinal and transverse pressure of this system. Our results are generally applicable if τ < 1 /Qs. The transverse energy flow of the gluon field exhibits hydrodynamic-like contributions that follow transverse gradients of the energy density. In addition, a rapidity-odd energy flow also emerges from the non-abelian analog of Gauss' Law and generates non-vanishing angular momentum of the field. We will discuss the space-time picture that emerges from our analysis and its implications for observables in heavy ion collisions.

Sustainable energy planning decision using the intuitionistic fuzzy analytic hierarchy process: choosing energy technology in Malaysia

NASA Astrophysics Data System (ADS)

Abdullah, Lazim; Najib, Liana

2016-04-01

Energy consumption for developing countries is sharply increasing due to the higher economic growth due to industrialisation along with population growth and urbanisation. The increasing demand of energy leads to global energy crisis. Selecting the best energy technology and conservation requires both quantitative and qualitative evaluation criteria. The fuzzy set-based approach is one of the well-known theories to handle fuzziness, uncertainty in decision-making and vagueness of information. This paper proposes a new method of intuitionistic fuzzy analytic hierarchy process (IF-AHP) to deal with the uncertainty in decision-making. The new IF-AHP is applied to establish a preference in the sustainable energy planning decision-making problem. Three decision-makers attached with Malaysian government agencies were interviewed to provide linguistic judgement prior to analysing with the new IF-AHP. Nuclear energy has been decided as the best alternative in energy planning which provides the highest weight among all the seven alternatives.

Exact semiclassical expansions for one-dimensional quantum oscillators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Delabaere, E.; Dillinger, H.; Pham, F.

1997-12-01

A set of rules is given for dealing with WKB expansions in the one-dimensional analytic case, whereby such expansions are not considered as approximations but as exact encodings of wave functions, thus allowing for analytic continuation with respect to whichever parameters the potential function depends on, with an exact control of small exponential effects. These rules, which include also the case when there are double turning points, are illustrated on various examples, and applied to the study of bound state or resonance spectra. In the case of simple oscillators, it is thus shown that the Rayleigh{endash}Schr{umlt o}dinger series is Borelmore » resummable, yielding the exact energy levels. In the case of the symmetrical anharmonic oscillator, one gets a simple and rigorous justification of the Zinn-Justin quantization condition, and of its solution in terms of {open_quotes}multi-instanton expansions.{close_quotes} {copyright} {ital 1997 American Institute of Physics.}« less

Transport composite fuselage technology: Impact dynamics and acoustic transmission

NASA Technical Reports Server (NTRS)

Jackson, A. C.; Balena, F. J.; Labarge, W. L.; Pei, G.; Pitman, W. A.; Wittlin, G.

1986-01-01

A program was performed to develop and demonstrate the impact dynamics and acoustic transmission technology for a composite fuselage which meets the design requirements of a 1990 large transport aircraft without substantial weight and cost penalties. The program developed the analytical methodology for the prediction of acoustic transmission behavior of advanced composite stiffened shell structures. The methodology predicted that the interior noise level in a composite fuselage due to turbulent boundary layer will be less than in a comparable aluminum fuselage. The verification of these analyses will be performed by NASA Langley Research Center using a composite fuselage shell fabricated by filament winding. The program also developed analytical methodology for the prediction of the impact dynamics behavior of lower fuselage structure constructed with composite materials. Development tests were performed to demonstrate that the composite structure designed to the same operating load requirement can have at least the same energy absorption capability as aluminum structure.

Analytic continuation of quantum Monte Carlo data by stochastic analytical inference.

PubMed

Fuchs, Sebastian; Pruschke, Thomas; Jarrell, Mark

2010-05-01

We present an algorithm for the analytic continuation of imaginary-time quantum Monte Carlo data which is strictly based on principles of Bayesian statistical inference. Within this framework we are able to obtain an explicit expression for the calculation of a weighted average over possible energy spectra, which can be evaluated by standard Monte Carlo simulations, yielding as by-product also the distribution function as function of the regularization parameter. Our algorithm thus avoids the usual ad hoc assumptions introduced in similar algorithms to fix the regularization parameter. We apply the algorithm to imaginary-time quantum Monte Carlo data and compare the resulting energy spectra with those from a standard maximum-entropy calculation.

Analytic regularization of uniform cubic B-spline deformation fields.

PubMed

Shackleford, James A; Yang, Qi; Lourenço, Ana M; Shusharina, Nadya; Kandasamy, Nagarajan; Sharp, Gregory C

2012-01-01

Image registration is inherently ill-posed, and lacks a unique solution. In the context of medical applications, it is desirable to avoid solutions that describe physically unsound deformations within the patient anatomy. Among the accepted methods of regularizing non-rigid image registration to provide solutions applicable to medical practice is the penalty of thin-plate bending energy. In this paper, we develop an exact, analytic method for computing the bending energy of a three-dimensional B-spline deformation field as a quadratic matrix operation on the spline coefficient values. Results presented on ten thoracic case studies indicate the analytic solution is between 61-1371x faster than a numerical central differencing solution.

Analytic model for ultrasound energy receivers and their optimal electric loads II: Experimental validation

NASA Astrophysics Data System (ADS)

Gorostiaga, M.; Wapler, M. C.; Wallrabe, U.

2017-10-01

In this paper, we verify the two optimal electric load concepts based on the zero reflection condition and on the power maximization approach for ultrasound energy receivers. We test a high loss 1-3 composite transducer, and find that the measurements agree very well with the predictions of the analytic model for plate transducers that we have developed previously. Additionally, we also confirm that the power maximization and zero reflection loads are very different when the losses in the receiver are high. Finally, we compare the optimal load predictions by the KLM and the analytic models with frequency dependent attenuation to evaluate the influence of the viscosity.

New isotope technologies in environmental physics

NASA Astrophysics Data System (ADS)

Povinec, P. P.; Betti, M.; Jull, A. J. T.; Vojtyla, P.

2008-02-01

As the levels of radionuclides observed at present in the environment are very low, high sensitive analytical systems are required for carrying out environmental investigations. We review recent progress which has been done in low-level counting techniques in both radiometrics and mass spectrometry sectors, with emphasis on underground laboratories, Monte Carlo (GEANT) simulation of background of HPGe detectors operating in various configurations, secondary ionisation mass spectrometry, and accelerator mass spectrometry. Applications of radiometrics and mass spectrometry techniques in radioecology and climate change studies are presented and discussed as well. The review should help readers in better orientation on recent developments in the field of low-level counting and spectrometry, and to advice on construction principles of underground laboratories, as well as on criteria how to choose low or high energy mass spectrometers for environmental investigations.

Capture and Emission of Charge Carriers by Quantum Well

NASA Astrophysics Data System (ADS)

Davydov, V. N.; Karankevich, O. A.

2018-06-01

The interaction of electrons from the conduction band of the barrier layer of a LED heterostructure with the quantum well size-quantization level described by the capture time and emission time of charge carriers is considered. Relaxation of an excess energy upon capture and emission of charge carriers occurs as a result of their collisions with phonons of the quantum well substance and the "barrier layer-quantum well" interface. Analytical expressions are obtained for the interaction times, taking into account the depth of the sizequantization level, involved in the interaction with electrons, and the width of the well. Numerical estimates show that in real conditions, the capture time is shorter than the emission time, and this difference increases with increasing depth of the level. At shallow depths, the capture and emission times are comparable.

Preliminary analytical study on the feasibility of using reinforced concrete pile foundations for renewable energy storage by compressed air energy storage technology

NASA Astrophysics Data System (ADS)

Tulebekova, S.; Saliyev, D.; Zhang, D.; Kim, J. R.; Karabay, A.; Turlybek, A.; Kazybayeva, L.

2017-11-01

Compressed air energy storage technology is one of the promising methods that have high reliability, economic feasibility and low environmental impact. Current applications of the technology are mainly limited to energy storage for power plants using large scale underground caverns. This paper explores the possibility of making use of reinforced concrete pile foundations to store renewable energy generated from solar panels or windmills attached to building structures. The energy will be stored inside the pile foundation with hollow sections via compressed air. Given the relatively small volume of storage provided by the foundation, the required storage pressure is expected to be higher than that in the large-scale underground cavern. The high air pressure typically associated with large temperature increase, combined with structural loads, will make the pile foundation in a complicated loading condition, which might cause issues in the structural and geotechnical safety. This paper presents a preliminary analytical study on the performance of the pile foundation subjected to high pressure, large temperature increase and structural loads. Finite element analyses on pile foundation models, which are built from selected prototype structures, have been conducted. The analytical study identifies maximum stresses in the concrete of the pile foundation under combined pressure, temperature change and structural loads. Recommendations have been made for the use of reinforced concrete pile foundations for renewable energy storage.

One dimensional heavy ion beam transport: Energy independent model. M.S. Thesis

NASA Technical Reports Server (NTRS)

Farhat, Hamidullah

1990-01-01

Attempts are made to model the transport problem for heavy ion beams in various targets, employing the current level of understanding of the physics of high-charge and energy (HZE) particle interaction with matter are made. An energy independent transport model, with the most simplified assumptions and proper parameters is presented. The first and essential assumption in this case (energy independent transport) is the high energy characterization of the incident beam. The energy independent equation is solved and application is made to high energy neon (NE-20) and iron (FE-56) beams in water. The numerical solutions is given and compared to a numerical solution to determine the accuracy of the model. The lower limit energy for neon and iron to be high energy beams is calculated due to Barkas and Burger theory by LBLFRG computer program. The calculated values in the density range of interest (50 g/sq cm) of water are: 833.43 MeV/nuc for neon and 1597.68 MeV/nuc for iron. The analytical solutions of the energy independent transport equation gives the flux of different collision terms. The fluxes of individual collision terms are given and the total fluxes are shown in graphs relative to different thicknesses of water. The values for fluxes are calculated by the ANASTP computer code.

Quantum fuel with multilevel atomic coherence for ultrahigh specific work in a photonic Carnot engine

NASA Astrophysics Data System (ADS)

Türkpençe, Deniz; Müstecaplıoǧlu, Özgür E.

2016-01-01

We investigate scaling of work and efficiency of a photonic Carnot engine with a number of quantum coherent resources. Specifically, we consider a generalization of the "phaseonium fuel" for the photonic Carnot engine, which was first introduced as a three-level atom with two lower states in a quantum coherent superposition by M. O. Scully, M. Suhail Zubairy, G. S. Agarwal, and H. Walther [Science 299, 862 (2003), 10.1126/science.1078955], to the case of N +1 level atoms with N coherent lower levels. We take into account atomic relaxation and dephasing as well as the cavity loss and derive a coarse-grained master equation to evaluate the work and efficiency analytically. Analytical results are verified by microscopic numerical examination of the thermalization dynamics. We find that efficiency and work scale quadratically with the number of quantum coherent levels. Quantum coherence boost to the specific energy (work output per unit mass of the resource) is a profound fundamental difference of quantum fuel from classical resources. We consider typical modern resonator set ups and conclude that multilevel phaseonium fuel can be utilized to overcome the decoherence in available systems. Preparation of the atomic coherences and the associated cost of coherence are analyzed and the engine operation within the bounds of the second law is verified. Our results bring the photonic Carnot engines much closer to the capabilities of current resonator technologies.

Energy Levels in Quantum Wells.

NASA Astrophysics Data System (ADS)

Zang, Jan Xin

Normalized analytical equations for eigenstates of an arbitrary one-dimensional configuration of square potentials in a well have been derived. The general formulation is used to evaluate the energy levels of a particle in a very deep potential well containing seven internal barriers. The configuration can be considered as a finite superlattice sample or as a simplified model for a sample with only several atom layers. The results are shown in graphical forms as functions of the height and width of the potential barriers and as functions of the ratio of the effective mass in barrier to the mass in well. The formation of energy bands and surface eigenstates from eigenstates of a deep single well, the coming close of two energy bands and a surface state which are separate ordinarily, and mixing of the wave function of a surface state with the bulk energy bands are seen. Then the normalized derivation is extended to study the effect of a uniform electric field applied across a one-dimensional well containing an internal configuration of square potentials The general formulation is used to calculate the electric field dependence of the energy levels of a deep well with five internal barriers. Typical results are shown in graphical forms as functions of the barrier height, barrier width, barrier effective mass and the field strength. The formation of Stark ladders and surface states from the eigenstates of a single deep well in an electric field, the localization process of wave functions with changing barrier height, width, and field strength and their anticrossing behaviors are seen. The energy levels of a hydrogenic impurity in a uniform medium and in a uniform magnetic field are calculated with variational methods. The energy eigenvalues for the eigenstates with major quantum number less than or equal to 3 are obtained. The results are consistent with previous results. Furthermore, the energy levels of a hydrogenic impurity at the bottom of a one-dimensional parabolic quantum well with a magnetic field normal to the plane of the well are calculated with the finite-basis-set variational method. The limit of small radial distance and the limit of great radial distance are considered to choose a set of proper basis functions. It is found that the energy levels increase with increasing parabolic parameter alpha and increase with increasing normalized magnetic field strength gamma except those levels with magnetic quantum number m < 0 at small gamma.

Energy Efficient Medium Access Control Protocol for Clustered Wireless Sensor Networks with Adaptive Cross-Layer Scheduling.

PubMed

Sefuba, Maria; Walingo, Tom; Takawira, Fambirai

2015-09-18

This paper presents an Energy Efficient Medium Access Control (MAC) protocol for clustered wireless sensor networks that aims to improve energy efficiency and delay performance. The proposed protocol employs an adaptive cross-layer intra-cluster scheduling and an inter-cluster relay selection diversity. The scheduling is based on available data packets and remaining energy level of the source node (SN). This helps to minimize idle listening on nodes without data to transmit as well as reducing control packet overhead. The relay selection diversity is carried out between clusters, by the cluster head (CH), and the base station (BS). The diversity helps to improve network reliability and prolong the network lifetime. Relay selection is determined based on the communication distance, the remaining energy and the channel quality indicator (CQI) for the relay cluster head (RCH). An analytical framework for energy consumption and transmission delay for the proposed MAC protocol is presented in this work. The performance of the proposed MAC protocol is evaluated based on transmission delay, energy consumption, and network lifetime. The results obtained indicate that the proposed MAC protocol provides improved performance than traditional cluster based MAC protocols.

Tunable sub-wavelength acoustic energy harvesting with a metamaterial plate

NASA Astrophysics Data System (ADS)

Oudich, Mourad; Li, Yong

2017-08-01

We report theoretically on sub-wavelength acoustic energy harvesting (AEH) using a thin acoustic metamaterial (AM) made of spring-mass resonators attached to the surface of a homogeneous elastic thin plate. Considering an incident acoustic wave hitting the AM plate, tunable and highly efficient AEH is achieved by introducing a sub-wavelength defect inside the AM structure to confine the elastic energy into a spot which is then electromechanically converted into electrical power using a ceramic PZT patch. Several types of sub-wavelength cavities capable of confining acoustic energy at the sonic regime are extensively investigated for the optimization of AEH. Three analytical approaches—band structure, sound transmission loss and electrical-to-mechanical energy conversion—are proposed to fully describe the system interaction with the acoustic wave and quantify the AEH performance. The computed results show that an average power of 18 μW can be harvested using a specific cavity design of only 3 × 3 cm2 size from an incident acoustic wave with a sound pressure level of 100 dB at 520 Hz. Such a system can open up a way through the design of effective tunable sub-wavelength acoustic energy harvesters based on AM applied to scavenge energy from sound.

THE CLEAN ENERGY-ENVIRONMENT GUIDE TO ACTION ...

EPA Pesticide Factsheets

The Guide to Action identifies and describes sixteen clean energy policies and strategies that are delivering economic and environmental results for states. For each policy, the Guide describes: Objectives and benefits of the policy; Examples of states that have implemented the policy; Responsibilities of key players at the state level, including typical roles of the main stakeholders; Opportunities to coordinate implementation with other federal and state policies, partnerships and technical assistance resources; Best practices for policy design, implementation, and evaluation, including state examples; Action steps for states to take when adopting or modifying their clean energy policies, based on existing state experiences; Resources for additional information on individual state policies, legislative and regulatory language, and analytical tools and methods. States participating in the Clean Energy-Environment State Partnership Program will use the Guide to Action to: Develop their own Clean Energy-Environment Action Plan that is appropriate to their state; Identify the roles and responsibilities of key decision-makers, such as environmental regulators, state legislatures, public utility commissioners, and state energy offices; Access and apply technical assistance resources, models, and tools available for state-specific analyses and program implementation; and Learn from each other as they develop their own clean energy programs and policies.

Energy Efficient Medium Access Control Protocol for Clustered Wireless Sensor Networks with Adaptive Cross-Layer Scheduling

PubMed Central

Sefuba, Maria; Walingo, Tom; Takawira, Fambirai

2015-01-01

This paper presents an Energy Efficient Medium Access Control (MAC) protocol for clustered wireless sensor networks that aims to improve energy efficiency and delay performance. The proposed protocol employs an adaptive cross-layer intra-cluster scheduling and an inter-cluster relay selection diversity. The scheduling is based on available data packets and remaining energy level of the source node (SN). This helps to minimize idle listening on nodes without data to transmit as well as reducing control packet overhead. The relay selection diversity is carried out between clusters, by the cluster head (CH), and the base station (BS). The diversity helps to improve network reliability and prolong the network lifetime. Relay selection is determined based on the communication distance, the remaining energy and the channel quality indicator (CQI) for the relay cluster head (RCH). An analytical framework for energy consumption and transmission delay for the proposed MAC protocol is presented in this work. The performance of the proposed MAC protocol is evaluated based on transmission delay, energy consumption, and network lifetime. The results obtained indicate that the proposed MAC protocol provides improved performance than traditional cluster based MAC protocols. PMID:26393608

Ceramic composite protection for turbine disc bursts. [for the A-300 aircraft

NASA Technical Reports Server (NTRS)

Gardner, P. B.

1977-01-01

Ceramic composite turbine disc protection panels for the A300B were developed using armor technology. Analytical predictions for modifying the ballistic projectile armor system were verified by a test program conducted to qualify the rotor containment system. With only a slight change in the areal density of the armor system a more than two-fold increase in kinetic energy protection level was achieved. Thickness of the fiberglass reinforced plastic backing material was increased to achieve an optimum ratio of ceramic thickness to backing thickness for the different ballistic defeat condition.

Deep carbon reductions in California require electrification and integration across economic sectors

NASA Astrophysics Data System (ADS)

Wei, Max; Nelson, James H.; Greenblatt, Jeffery B.; Mileva, Ana; Johnston, Josiah; Ting, Michael; Yang, Christopher; Jones, Chris; McMahon, James E.; Kammen, Daniel M.

2013-03-01

Meeting a greenhouse gas (GHG) reduction target of 80% below 1990 levels in the year 2050 requires detailed long-term planning due to complexity, inertia, and path dependency in the energy system. A detailed investigation of supply and demand alternatives is conducted to assess requirements for future California energy systems that can meet the 2050 GHG target. Two components are developed here that build novel analytic capacity and extend previous studies: (1) detailed bottom-up projections of energy demand across the building, industry and transportation sectors; and (2) a high-resolution variable renewable resource capacity planning model (SWITCH) that minimizes the cost of electricity while meeting GHG policy goals in the 2050 timeframe. Multiple pathways exist to a low-GHG future, all involving increased efficiency, electrification, and a dramatic shift from fossil fuels to low-GHG energy. The electricity system is found to have a diverse, cost-effective set of options that meet aggressive GHG reduction targets. This conclusion holds even with increased demand from transportation and heating, but the optimal levels of wind and solar deployment depend on the temporal characteristics of the resulting load profile. Long-term policy support is found to be a key missing element for the successful attainment of the 2050 GHG target in California.

Impurity bound states in fully gapped d-wave superconductors with subdominant order parameters

PubMed Central

Mashkoori, Mahdi; Björnson, Kristofer; Black-Schaffer, Annica M.

2017-01-01

Impurities in superconductors and their induced bound states are important both for engineering novel states such as Majorana zero-energy modes and for probing bulk properties of the superconducting state. The high-temperature cuprates offer a clear advantage in a much larger superconducting order parameter, but the nodal energy spectrum of a pure d-wave superconductor only allows virtual bound states. Fully gapped d-wave superconducting states have, however, been proposed in several cuprate systems thanks to subdominant order parameters producing d + is- or d + id′-wave superconducting states. Here we study both magnetic and potential impurities in these fully gapped d-wave superconductors. Using analytical T-matrix and complementary numerical tight-binding lattice calculations, we show that magnetic and potential impurities behave fundamentally different in d + is- and d + id′-wave superconductors. In a d + is-wave superconductor, there are no bound states for potential impurities, while a magnetic impurity produces one pair of bound states, with a zero-energy level crossing at a finite scattering strength. On the other hand, a d + id′-wave symmetry always gives rise to two pairs of bound states and only produce a reachable zero-energy level crossing if the normal state has a strong particle-hole asymmetry. PMID:28281570

Comparison of Test and Finite Element Analysis for Two Full-Scale Helicopter Crash Tests

NASA Technical Reports Server (NTRS)

Annett, Martin S.; Horta,Lucas G.

2011-01-01

Finite element analyses have been performed for two full-scale crash tests of an MD-500 helicopter. The first crash test was conducted to evaluate the performance of a composite deployable energy absorber under combined flight loads. In the second crash test, the energy absorber was removed to establish the baseline loads. The use of an energy absorbing device reduced the impact acceleration levels by a factor of three. Accelerations and kinematic data collected from the crash tests were compared to analytical results. Details of the full-scale crash tests and development of the system-integrated finite element model are briefly described along with direct comparisons of acceleration magnitudes and durations for the first full-scale crash test. Because load levels were significantly different between tests, models developed for the purposes of predicting the overall system response with external energy absorbers were not adequate under more severe conditions seen in the second crash test. Relative error comparisons were inadequate to guide model calibration. A newly developed model calibration approach that includes uncertainty estimation, parameter sensitivity, impact shape orthogonality, and numerical optimization was used for the second full-scale crash test. The calibrated parameter set reduced 2-norm prediction error by 51% but did not improve impact shape orthogonality.

Application of multiplex arrays for cytokine and chemokine profiling of bile.

PubMed

Kemp, Troy J; Castro, Felipe A; Gao, Yu-Tang; Hildesheim, Allan; Nogueira, Leticia; Wang, Bing-Sheng; Sun, Lu; Shelton, Gloriana; Pfeiffer, Ruth M; Hsing, Ann W; Pinto, Ligia A; Koshiol, Jill

2015-05-01

Gallbladder disease is highly related to inflammation, but the inflammatory processes are not well understood. Bile provides a direct substrate in assessing the local inflammatory response that develops in the gallbladder. To assess the reproducibility of measuring inflammatory markers in bile, we designed a methods study of 69 multiplexed immune-related markers measured in bile obtained from gallstone patients. To evaluate assay performance, a total of 18 bile samples were tested twice within the same plate for each analyte, and the 18 bile samples were tested on two different days for each analyte. We used the following performance parameters: detectability, coefficient of variation (CV), intraclass correlation coefficient (ICC), and percent agreement (concordance among replicate measures above and below detection limit). Furthermore, we examined the association of analyte levels with gallstone characteristics such as type, numbers, and size. All but 3 analytes (Stem Cell Factor, SCF; Thrombopoietin, TPO; sIL-1RI) were detectable in bile. 52 of 69 (75.4%) analytes had detectable levels for at least 50% of the subjects tested. The within-plate CVs were ⩽25% for 53 of 66 (80.3%) detectable analytes, and across-plate CVs were ⩽25% for 32 of 66 (48.5%) detectable analytes. Moreover, 64 of 66 (97.0%) analytes had ICC values of at least 0.8. Lastly, the percent agreement was high between replicates for all of the analytes (median; within plate, 97.2%; across plate, 97.2%). In exploratory analyses, we assessed analyte levels by gallstone characteristics and found that levels for several analytes decreased with increasing size of the largest gallstone per patient. Our data suggest that multiplex assays can be used to reliably measure cytokines and chemokines in bile. In addition, gallstone size was inversely related to the levels of select analytes, which may aid in identifying critical pathways and mechanisms associated with the pathogenesis of gallbladder diseases. Copyright © 2015 Elsevier Ltd. All rights reserved.

A Model for Developing Clinical Analytics Capacity: Closing the Loops on Outcomes to Optimize Quality.

PubMed

Eggert, Corinne; Moselle, Kenneth; Protti, Denis; Sanders, Dale

2017-01-01

Closed Loop Analytics© is receiving growing interest in healthcare as a term referring to information technology, local data and clinical analytics working together to generate evidence for improvement. The Closed Loop Analytics model consists of three loops corresponding to the decision-making levels of an organization and the associated data within each loop - Patients, Protocols, and Populations. The authors propose that each of these levels should utilize the same ecosystem of electronic health record (EHR) and enterprise data warehouse (EDW) enabled data, in a closed-loop fashion, with that data being repackaged and delivered to suit the analytic and decision support needs of each level, in support of better outcomes.

An analytical particle mover for the charge- and energy-conserving, nonlinearly implicit, electrostatic particle-in-cell algorithm

NASA Astrophysics Data System (ADS)

Chen, G.; Chacón, L.

2013-08-01

We propose a 1D analytical particle mover for the recent charge- and energy-conserving electrostatic particle-in-cell (PIC) algorithm in Ref. [G. Chen, L. Chacón, D.C. Barnes, An energy- and charge-conserving, implicit, electrostatic particle-in-cell algorithm, Journal of Computational Physics 230 (2011) 7018-7036]. The approach computes particle orbits exactly for a given piece-wise linear electric field. The resulting PIC algorithm maintains the exact charge and energy conservation properties of the original algorithm, but with improved performance (both in efficiency and robustness against the number of particles and timestep). We demonstrate the advantageous properties of the scheme with a challenging multiscale numerical test case, the ion acoustic wave. Using the analytical mover as a reference, we demonstrate that the choice of error estimator in the Crank-Nicolson mover has significant impact on the overall performance of the implicit PIC algorithm. The generalization of the approach to the multi-dimensional case is outlined, based on a novel and simple charge conserving interpolation scheme.

Analytical study of the critical behavior of the nonlinear pendulum

NASA Astrophysics Data System (ADS)

Lima, F. M. S.

2010-11-01

The dynamics of a simple pendulum consisting of a small bob and a massless rigid rod has three possible regimes depending on its total energy E: Oscillatory (when E is not enough for the pendulum to reach the top position), "perpetual ascent" when E is exactly the energy needed to reach the top, and nonoscillatory for greater energies. In the latter regime, the pendulum rotates periodically without velocity inversions. In contrast to the oscillatory regime, for which an exact analytic solution is known, the other two regimes are usually studied by solving the equation of motion numerically. By applying conservation of energy, I derive exact analytical solutions to both the perpetual ascent and nonoscillatory regimes and an exact expression for the pendulum period in the nonoscillatory regime. Based on Cromer's approximation for the large-angle pendulum period, I find a simple approximate expression for the decrease of the period with the initial velocity in the nonoscillatory regime, valid near the critical velocity. This expression is used to study the critical slowing down, which is observed near the transition between the oscillatory and nonoscillatory regimes.

Consistent Yokoya-Chen Approximation to Beamstrahlung(LCC-0010)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peskin, M

2004-04-22

I reconsider the Yokoya-Chen approximate evolution equation for beamstrahlung and modify it slightly to generate simple, consistent analytical approximations for the electron and photon energy spectra. I compare these approximations to previous ones, and to simulation data.I reconsider the Yokoya-Chen approximate evolution equation for beamstrahlung and modify it slightly to generate simple, consistent analytical approximations for the electron and photon energy spectra. I compare these approximations to previous ones, and to simulation data.

Critical behavior of a relativistic Bose gas.

PubMed

Pandita, P N

2014-03-01

We show that the thermodynamic behavior of relativistic ideal Bose gas, recently studied numerically by Grether et al., can be obtained analytically. Using the analytical results, we obtain the critical behavior of the relativistic Bose gas exactly for all the regimes. We show that these analytical results reduce to those of Grether et al. in different regimes of the Bose gas. Furthermore, we also obtain an analytically closed-form expression for the energy density for the Bose gas that is valid in all regimes.

Electron Thermionic Emission from Graphene and a Thermionic Energy Converter

NASA Astrophysics Data System (ADS)

Liang, Shi-Jun; Ang, L. K.

2015-01-01

In this paper, we propose a model to investigate the electron thermionic emission from single-layer graphene (ignoring the effects of the substrate) and to explore its application as the emitter of a thermionic energy converter (TIC). An analytical formula is derived, which is a function of the temperature, work function, and Fermi energy level. The formula is significantly different from the traditional Richardson-Dushman (RD) law for which it is independent of mass to account for the supply function of the electrons in the graphene behaving like massless fermion quasiparticles. By comparing with a recent experiment [K. Jiang et al., Nano Res. 7, 553 (2014)] measuring electron thermionic emission from suspended single-layer graphene, our model predicts that the intrinsic work function of single-layer graphene is about 4.514 eV with a Fermi energy level of 0.083 eV. For a given work function, a scaling of T3 is predicted, which is different from the traditional RD scaling of T2. If the work function of the graphene is lowered to 2.5-3 eV and the Fermi energy level is increased to 0.8-0.9 eV, it is possible to design a graphene-cathode-based TIC operating at around 900 K or lower, as compared with the metal-based cathode TIC (operating at about 1500 K). With a graphene-based cathode (work function=4.514 eV ) at 900 K and a metallic-based anode (work function=2.5 eV ) like LaB6 at 425 K, the efficiency of our proposed TIC is about 45%.

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

NASA Astrophysics Data System (ADS)

Crusius, Johann-Philipp; Hellmann, Robert; Castro-Palacio, Juan Carlos; Vesovic, Velisa

2018-06-01

A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon dioxide molecule and a rigid nitrogen molecule was constructed based on quantum-chemical ab initio calculations up to the coupled-cluster level with single, double, and perturbative triple excitations. Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions. The interaction energies were extrapolated to the complete basis set limit, and an analytical site-site potential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to the interaction energies. The CO2—N2 cross second virial coefficient as well as the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient of CO2—N2 mixtures were calculated for temperatures up to 2000 K to validate the PES and to provide reliable reference values for these important properties. The calculated values are in very good agreement with the best experimental data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hormain, Laureline; Monnerville, Maurice, E-mail: maurice.monnerville@univ-lille1.fr; Toubin, Céline

The chlorine/water interface is of crucial importance in the context of atmospheric chemistry. Modeling the structure and dynamics at this interface requires an accurate description of the interaction potential energy surfaces. We propose here an analytical intermolecular potential that reproduces the interaction between the Cl{sub 2} molecule and a water molecule. Our functional form is fitted to a set of high level ab initio data using the coupled-cluster single double (triple)/aug-cc-p-VTZ level of electronic structure theory for the Cl{sub 2} − H{sub 2}O complex. The potential fitted to reproduce the three minima structures of 1:1 complex is validated by themore » comparison of ab initio results of Cl{sub 2} interacting with an increasing number of water molecules. Finally, the model potential is used to study the physisorption of Cl{sub 2} on a perfectly ordered hexagonal ice slab. The calculated adsorption energy, in the range 0.27 eV, shows a good agreement with previous experimental results.« less

Hydrogen-like spectrum of spontaneously created brane universes with de-Sitter ground state

NASA Astrophysics Data System (ADS)

Davidson, Aharon

2018-05-01

Unification of Randall-Sundrum and Regge-Teitelboim brane cosmologies gives birth to a serendipitous Higgs-deSitter interplay. A localized Dvali-Gabadadze-Porrati scalar field, governed by a particular (analytically derived) double-well quartic potential, becomes a mandatory ingredient for supporting a deSitter brane universe. When upgraded to a general Higgs potential, the brane surface tension gets quantized, resembling a Hydrogen atom spectrum, with deSitter universe serving as the ground state. This reflects the local/global structure of the Euclidean manifold: From finite energy density no-boundary initial conditions, via a novel acceleration divide filter, to exact matching conditions at the exclusive nucleation point. Imaginary time periodicity comes as a bonus, with the associated Hawking temperature vanishing at the continuum limit. Upon spontaneous creation, while a finite number of levels describe universes dominated by a residual dark energy combined with damped matter oscillations, an infinite tower of excited levels undergo a Big Crunch.

The National energy modeling system

NASA Astrophysics Data System (ADS)

The DOE uses a variety of energy and economic models to forecast energy supply and demand. It also uses a variety of more narrowly focussed analytical tools to examine energy policy options. For the purpose of the scope of this work, this set of models and analytical tools is called the National Energy Modeling System (NEMS). The NEMS is the result of many years of development of energy modeling and analysis tools, many of which were developed for different applications and under different assumptions. As such, NEMS is believed to be less than satisfactory in certain areas. For example, NEMS is difficult to keep updated and expensive to use. Various outputs are often difficult to reconcile. Products were not required to interface, but were designed to stand alone. Because different developers were involved, the inner workings of the NEMS are often not easily or fully understood. Even with these difficulties, however, NEMS comprises the best tools currently identified to deal with our global, national and regional energy modeling, and energy analysis needs.

COMBINATION OF DENSITY AND ENERGY MODULATION IN MICROBUNCHING ANALYSIS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsai, Cheng Ying; Li, Rui

2016-05-01

Microbunching instability (MBI) has been one of the most challenging issues in the transport of high-brightness electron beams for modern recirculating or energy recovery linac machines. Recently we have developed and implemented a Vlasov solver [1] to calculate the microbunching gain for an arbitrary beamline lattice, based on the extension of existing theoretical formulation [2-4] for the microbunching amplification from an initial density perturbation to the final density modulation. For more thorough analyses, in addition to the case of (initial) density to (final) density amplification, we extend in this paper the previous formulation to more general cases, including energy tomore » density, density to energy and energy to energy amplifications for a recirculation machine. Such semi-analytical formulae are then incorporated into our Vlasov solver, and qualitative agreement is obtained when the semi-analytical Vlasov results are compared with particle tracking simulation using ELEGANT [5].« less

Extended Glauber Model of Antiproton-Nucleus Annihilation for All Energies and Mass Numbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Teck-Ghee; Wong, Cheuk-Yin

2014-01-01

Previous analytical formulas in the Glauber model for high-energy nucleus-nucleus collisions developed by Wong are utilized and extended to study Antiproton-nucleus annihilations for both high and low energies, after taking into account the effects of Coulomb and nuclear interactions, and the change of the antiproton momentum inside a nucleus. The extended analytical formulas capture the main features of the experimental antiproton-nucleus annihilation cross sections for all energies and mass numbers. At high antiproton energies, they exhibit the granular property for the lightest nuclei and the black-disk limit for the heavy nuclei. At low antiproton energies, they display the effect ofmore » the antiproton momentum increase due to the nuclear interaction for the light nuclei, and the effect of the magnification due to the attractive Coulomb interaction for the heavy nuclei.« less

The design of a solar energy collection system to augment heating and cooling for a commercial office building

NASA Technical Reports Server (NTRS)

Basford, R. C.

1977-01-01

Analytical studies supported by experimental testing indicate that solar energy can be utilized to heat and cool commercial buildings. In a 50,000 square foot one-story office building at the Langley Research Center, 15,000 square feet of solar collectors are designed to provide the energy required to supply 79 percent of the building heating needs and 52 percent of its cooling needs. The experience gained from the space program is providing the technology base for this project. Included are some of the analytical studies made to make the building design changes necessary to utilize solar energy, the basic solar collector design, collector efficiencies, and the integrated system design.

Sigma metrics as a tool for evaluating the performance of internal quality control in a clinical chemistry laboratory.

PubMed

Kumar, B Vinodh; Mohan, Thuthi

2018-01-01

Six Sigma is one of the most popular quality management system tools employed for process improvement. The Six Sigma methods are usually applied when the outcome of the process can be measured. This study was done to assess the performance of individual biochemical parameters on a Sigma Scale by calculating the sigma metrics for individual parameters and to follow the Westgard guidelines for appropriate Westgard rules and levels of internal quality control (IQC) that needs to be processed to improve target analyte performance based on the sigma metrics. This is a retrospective study, and data required for the study were extracted between July 2015 and June 2016 from a Secondary Care Government Hospital, Chennai. The data obtained for the study are IQC - coefficient of variation percentage and External Quality Assurance Scheme (EQAS) - Bias% for 16 biochemical parameters. For the level 1 IQC, four analytes (alkaline phosphatase, magnesium, triglyceride, and high-density lipoprotein-cholesterol) showed an ideal performance of ≥6 sigma level, five analytes (urea, total bilirubin, albumin, cholesterol, and potassium) showed an average performance of <3 sigma level and for level 2 IQCs, same four analytes of level 1 showed a performance of ≥6 sigma level, and four analytes (urea, albumin, cholesterol, and potassium) showed an average performance of <3 sigma level. For all analytes <6 sigma level, the quality goal index (QGI) was <0.8 indicating the area requiring improvement to be imprecision except cholesterol whose QGI >1.2 indicated inaccuracy. This study shows that sigma metrics is a good quality tool to assess the analytical performance of a clinical chemistry laboratory. Thus, sigma metric analysis provides a benchmark for the laboratory to design a protocol for IQC, address poor assay performance, and assess the efficiency of existing laboratory processes.

Spacecraft Observations and Analytic Theory of Crescent-Shaped Electron Distributions in Asymmetric Magnetic Reconnection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Egedal, J.; Le, A.; Daughton, W.

Supported by a kinetic simulation, we derive in this paper an exclusion energy parametermore » $${\\mathcal{E}}_{X}$$ providing a lower kinetic energy bound for an electron to cross from one inflow region to the other during magnetic reconnection. As by a Maxwell demon, only high-energy electrons are permitted to cross the inner reconnection region, setting the electron distribution function observed along the low-density side separatrix during asymmetric reconnection. Finally, the analytic model accounts for the two distinct flavors of crescent-shaped electron distributions observed by spacecraft in a thin boundary layer along the low-density separatrix.« less

Spacecraft Observations and Analytic Theory of Crescent-Shaped Electron Distributions in Asymmetric Magnetic Reconnection

DOE PAGES

Egedal, J.; Le, A.; Daughton, W.; ...

2016-10-24

Supported by a kinetic simulation, we derive in this paper an exclusion energy parametermore » $${\\mathcal{E}}_{X}$$ providing a lower kinetic energy bound for an electron to cross from one inflow region to the other during magnetic reconnection. As by a Maxwell demon, only high-energy electrons are permitted to cross the inner reconnection region, setting the electron distribution function observed along the low-density side separatrix during asymmetric reconnection. Finally, the analytic model accounts for the two distinct flavors of crescent-shaped electron distributions observed by spacecraft in a thin boundary layer along the low-density separatrix.« less

Mutual capture of dipolar molecules at low and very low energies. I. Approximate analytical treatment.

PubMed

Nikitin, E E; Troe, J

2010-09-16

Approximate analytical expressions are derived for the low-energy rate coefficients of capture of two identical dipolar polarizable rigid rotors in their lowest nonresonant (j(1) = 0 and j(2) = 0) and resonant (j(1) = 0,1 and j(2) = 1,0) states. The considered range extends from the quantum, ultralow energy regime, characterized by s-wave capture, to the classical regime described within fly wheel and adiabatic channel approaches, respectively. This is illustrated by the table of contents graphic (available on the Web) that shows the scaled rate coefficients for the mutual capture of rotors in the resonant state versus the reduced wave vector between the Bethe zero-energy (left arrows) and classical high-energy (right arrow) limits for different ratios δ of the dipole-dipole to dispersion interaction.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 Sixmore » Southwestern States (Solar PEIS; BLM and DOE 2012) has been refined based on additional information described below in an expanded hydrogeologic discussion.« less

The MCNP6 Analytic Criticality Benchmark Suite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, Forrest B.

2016-06-16

Analytical benchmarks provide an invaluable tool for verifying computer codes used to simulate neutron transport. Several collections of analytical benchmark problems [1-4] are used routinely in the verification of production Monte Carlo codes such as MCNP® [5,6]. Verification of a computer code is a necessary prerequisite to the more complex validation process. The verification process confirms that a code performs its intended functions correctly. The validation process involves determining the absolute accuracy of code results vs. nature. In typical validations, results are computed for a set of benchmark experiments using a particular methodology (code, cross-section data with uncertainties, and modeling)more » and compared to the measured results from the set of benchmark experiments. The validation process determines bias, bias uncertainty, and possibly additional margins. Verification is generally performed by the code developers, while validation is generally performed by code users for a particular application space. The VERIFICATION_KEFF suite of criticality problems [1,2] was originally a set of 75 criticality problems found in the literature for which exact analytical solutions are available. Even though the spatial and energy detail is necessarily limited in analytical benchmarks, typically to a few regions or energy groups, the exact solutions obtained can be used to verify that the basic algorithms, mathematics, and methods used in complex production codes perform correctly. The present work has focused on revisiting this benchmark suite. A thorough review of the problems resulted in discarding some of them as not suitable for MCNP benchmarking. For the remaining problems, many of them were reformulated to permit execution in either multigroup mode or in the normal continuous-energy mode for MCNP. Execution of the benchmarks in continuous-energy mode provides a significant advance to MCNP verification methods.« less

Theoretical investigation of the laser cooling of a LiBe molecule

NASA Astrophysics Data System (ADS)

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

2015-09-01

An optical scheme to create the simplest heteronuclear metal ultracold LiBe molecule is proposed based on ab initio quantum chemistry calculations. The potential energy curves, dipole moments, and transition dipole moments of 1 +2Σ , 2 +2Σ , 1 2Π , and 2 2Π states are calculated using the multireference configuration interaction and large basis sets. The analytical functions deduced from the obtained curves are used to determine the rovibrational energy levels, the Franck-Condon factors, and the Einstein coefficients of the states through solving the Schrödinger equation of nuclear movement. The spectroscopic parameters are deduced with the obtained rovibrational energy levels. The Franck-Condon factors (f00:0.998 , f11:0.986 , f22:0.920 ) for the 2 +2Σ(v =0 ) ↔1 +2Σ(v'=0 ) transition are highly diagonally distributed, and the calculated radiative lifetime (74.87 ns) of the 2 +2Σ state is found to be short enough for rapid laser cooling. The results demonstrate that LiBe could be a very promising candidate for laser cooling and a three-cycle laser cooling scheme for the molecule has been proposed.

Dispersion and transport of hypersaline gravity currents in the presence of internal waves at a pycnocline

NASA Astrophysics Data System (ADS)

Hogg, C. A. R.; Pietrasz, V. B.; Ouellette, N. T.; Koseff, J. R.

2015-12-01

Desalination of seawater offers a source of potable water in arid regions and during drought. However, hypersaline discharge from desalination facilities presents environmental risks, particularly to benthic organisms. The risks posed by salt levels and chemical additives, which can be toxic to local ecosystems, are typically mitigated by ensuring high levels of dilution close to the source. We report on laboratory flume experiments examining how internal waves at the pycnocline of a layered ambient density stratification influence the transport of hypersaline effluent moving as a gravity current down the slope. We found that some of the hypersaline fluid from the gravity current was diverted away from the slope into an intrusion along the pycnocline. A parametric study investigated how varying the energy of the internal wave altered the amount of dense fluid that was diverted into the pycnocline intrusion. The results are compared to an analytical framework that compares the incident energy in the internal wave to potential energy used in diluting the gravity current. These results are significant for desalination effluents because fluid diverted into the intrusion avoids the ecologically sensitive benthic layer and disperses more quickly than if it had continued to propagate along the bed.

Benchmark solutions for the galactic ion transport equations: Energy and spatially dependent problems

NASA Technical Reports Server (NTRS)

Ganapol, Barry D.; Townsend, Lawrence W.; Wilson, John W.

1989-01-01

Nontrivial benchmark solutions are developed for the galactic ion transport (GIT) equations in the straight-ahead approximation. These equations are used to predict potential radiation hazards in the upper atmosphere and in space. Two levels of difficulty are considered: (1) energy independent, and (2) spatially independent. The analysis emphasizes analytical methods never before applied to the GIT equations. Most of the representations derived have been numerically implemented and compared to more approximate calculations. Accurate ion fluxes are obtained (3 to 5 digits) for nontrivial sources. For monoenergetic beams, both accurate doses and fluxes are found. The benchmarks presented are useful in assessing the accuracy of transport algorithms designed to accommodate more complex radiation protection problems. In addition, these solutions can provide fast and accurate assessments of relatively simple shield configurations.

Analysis of shot noise suppression for electron beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ratner, Daniel; Huang, Zhirong; Stupakov, Gennady

2011-06-24

Shot noise can affect the performance of free-electron lasers (FELs) by driving instabilities (e.g., the microbunching instability) or by competing with seeded density modulations. Recent papers have proposed suppressing shot noise to enhance FEL performance. In this paper we use a onedimensional (1D) model to calculate the noise amplification from an energy modulation (e.g., electron interactions from space charge or undulator radiation) followed by a dispersive section. We show that, for a broad class of interactions, selecting the correct dispersive strength suppresses shot noise across a wide range of frequencies. The final noise level depends on the beam’s energy spreadmore » and the properties of the interaction potential. As a result, we confirm and illustrate our analytical results with 1D simulations.« less

Analysis of Shot Noise Suppression for Electron Beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ratner, Daniel; /Stanford U., Appl. Phys. Dept.; Huang, Zhirong

2012-05-07

Shot noise can affect the performance of free-electron lasers (FELs) by driving instabilities (e.g., the microbunching instability) or by competing with seeded density modulations. Recent papers have proposed suppressing shot noise to enhance FEL performance. In this paper we use a one-dimensional (1D) model to calculate the noise amplification from an energy modulation (e.g., electron interactions from space charge or undulator radiation) followed by a dispersive section. We show that, for a broad class of interactions, selecting the correct dispersive strength suppresses shot noise across a wide range of frequencies. The final noise level depends on the beam's energy spreadmore » and the properties of the interaction potential. We confirm and illustrate our analytical results with 1D simulations.« less

CZT Detector Development for New Generation Hard-X Astronomical Instruments

NASA Astrophysics Data System (ADS)

Uslenghi, Michela; Conti, Giancarlo; D'Angelo, Sergio; Fiorini, Mauro; Quadrini, Egidio M.; Natalucci, Lorenzo; Ubertini, Pietro

2006-04-01

In the context of the definition of a future European gamma-ray mission, following the now on-orbit INTEGRAL observatory, we are carrying out a feasibility study on a Gamma Ray Wide Field Camera (5-500 KeV) for transient event detection. Recent achievements in high energy astronomy have validated the CZT detectors performances in terms of good spatial resolution, detection efficiency, energy resolution and low noise at room temperature. We started a development program aimed to explore the possibilities to improve and optimize the performance of this kind of detectors, acting at the level of both the readout system and crystal quality. Preliminary results of characterization of pixelated crystals provided by IMARAD (now Orbotech) are presented, along with their analysis and interpretation based on an analytical model of signal formation.

Unified analytic representation of physical sputtering yield

NASA Astrophysics Data System (ADS)

Janev, R. K.; Ralchenko, Yu. V.; Kenmotsu, T.; Hosaka, K.

2001-03-01

Generalized energy parameter η= η( ɛ, δ) and normalized sputtering yield Ỹ(η) , where ɛ= E/ ETF and δ= Eth/ ETF, are introduced to achieve a unified representation of all available experimental and sputtering data at normal ion incidence. The sputtering data in the new Ỹ(η) representation retain their original uncertainties. The Ỹ(η) data can be fitted to a simple three-parameter analytic expression with an rms deviation of 32%, well within the uncertainties of original data. Both η and Ỹ(η) have correct physical behavior in the threshold and high-energy regions. The available theoretical data produced by the TRIM.SP code can also be represented by the same single analytic function Ỹ(η) with a similar accuracy.

Enhanced heat transfer combustor technology, subtasks 1 and 2, tast C.1

NASA Technical Reports Server (NTRS)

Baily, R. D.

1986-01-01

Analytical and experimental studies are being conducted for NASA to evaluate means of increasing the heat extraction capability and service life of a liquid rocket combustor. This effort is being conducted in conjunction with other tasks to develop technologies for an advanced, expander cycle, oxygen/hydrogen engine planned for upper stage propulsion applications. Increased heat extraction, needed to raise available turbine drive energy for higher chamber pressure, is derived from combustion chamber hot gas wall ribs that increase the heat transfer surface area. Life improvement is obtained through channel designs that enhance cooling and maintain the wall temperature at an accepatable level. Laboratory test programs were conducted to evaluate the heat transfer characteristics of hot gas rib and coolant channel geometries selected through an analytical screening process. Detailed velocity profile maps, previously unavailable for rib and channel geometries, were obtained for the candidate designs using a cold flow laser velocimeter facility. Boundary layer behavior and heat transfer characteristics were determined from the velocity maps. Rib results were substantiated by hot air calorimeter testing. The flow data were analytically scaled to hot fire conditions and the results used to select two rib and three enhanced coolant channel configurations for further evaluation.

Decoding the mechanical fingerprints of biomolecules.

PubMed

Dudko, Olga K

2016-01-01

The capacity of biological macromolecules to act as exceedingly sophisticated and highly efficient cellular machines - switches, assembly factors, pumps, or motors - is realized through their conformational transitions, that is, their folding into distinct shapes and selective binding to other molecules. Conformational transitions can be induced, monitored, and manipulated by pulling individual macromolecules apart with an applied force. Pulling experiments reveal, for a given biomolecule, the relationship between applied force and molecular extension. Distinct signatures in the force-extension relationship identify a given biomolecule and thus serve as the molecule's 'mechanical fingerprints'. But, how can these fingerprints be decoded to uncover the energy barriers crossed by the molecule in the course of its conformational transition, as well as the associated timescales? This review summarizes a powerful class of approaches to interpreting single-molecule force spectroscopy measurements - namely, analytically tractable approaches. On the fundamental side, analytical theories have the power to reveal the unifying principles underneath the bewildering diversity of biomolecules and their behaviors. On the practical side, analytical expressions that result from these theories are particularly well suited for a direct fit to experimental data, yielding the important parameters that govern biological processes at the molecular level.

Mass Spectrometry Parameters Optimization for the 46 Multiclass Pesticides Determination in Strawberries with Gas Chromatography Ion-Trap Tandem Mass Spectrometry

NASA Astrophysics Data System (ADS)

Fernandes, Virgínia C.; Vera, Jose L.; Domingues, Valentina F.; Silva, Luís M. S.; Mateus, Nuno; Delerue-Matos, Cristina

2012-12-01

Multiclass analysis method was optimized in order to analyze pesticides traces by gas chromatography with ion-trap and tandem mass spectrometry (GC-MS/MS). The influence of some analytical parameters on pesticide signal response was explored. Five ion trap mass spectrometry (IT-MS) operating parameters, including isolation time (IT), excitation voltage (EV), excitation time (ET), maximum excitation energy or " q" value (q), and isolation mass window (IMW) were numerically tested in order to maximize the instrument analytical signal response. For this, multiple linear regression was used in data analysis to evaluate the influence of the five parameters on the analytical response in the ion trap mass spectrometer and to predict its response. The assessment of the five parameters based on the regression equations substantially increased the sensitivity of IT-MS/MS in the MS/MS mode. The results obtained show that for most of the pesticides, these parameters have a strong influence on both signal response and detection limit. Using the optimized method, a multiclass pesticide analysis was performed for 46 pesticides in a strawberry matrix. Levels higher than the limit established for strawberries by the European Union were found in some samples.

Background Noise Analysis in a Few-Photon-Level Qubit Memory

NASA Astrophysics Data System (ADS)

Mittiga, Thomas; Kupchak, Connor; Jordaan, Bertus; Namazi, Mehdi; Nolleke, Christian; Figeroa, Eden

2014-05-01

We have developed an Electromagnetically Induced Transparency based polarization qubit memory. The device is composed of a dual-rail probe field polarization setup colinear with an intense control field to store and retrieve any arbitrary polarization state by addressing a Λ-type energy level scheme in a 87Rb vapor cell. To achieve a signal-to-background ratio at the few photon level sufficient for polarization tomography of the retrieved state, the intense control field is filtered out through an etalon filtrating system. We have developed an analytical model predicting the influence of the signal-to-background ratio on the fidelities and compared it to experimental data. Experimentally measured global fidelities have been found to follow closely the theoretical prediction as signal-to-background decreases. These results suggest the plausibility of employing room temperature memories to store photonic qubits at the single photon level and for future applications in long distance quantum communication schemes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Makarewicz, Jan, E-mail: jama@amu.edu.pl; Shirkov, Leonid

The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center ofmore » mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy D{sub e} of 392 cm{sup −1} is close to that of 387 cm{sup −1} calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, D{sub e} for PAr becomes slightly lower than D{sub e} for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.« less

Single-wave-number representation of nonlinear energy spectrum in elastic-wave turbulence of the Föppl-von Kármán equation: energy decomposition analysis and energy budget.

PubMed

Yokoyama, Naoto; Takaoka, Masanori

2014-12-01

A single-wave-number representation of a nonlinear energy spectrum, i.e., a stretching-energy spectrum, is found in elastic-wave turbulence governed by the Föppl-von Kármán (FvK) equation. The representation enables energy decomposition analysis in the wave-number space and analytical expressions of detailed energy budgets in the nonlinear interactions. We numerically solved the FvK equation and observed the following facts. Kinetic energy and bending energy are comparable with each other at large wave numbers as the weak turbulence theory suggests. On the other hand, stretching energy is larger than the bending energy at small wave numbers, i.e., the nonlinearity is relatively strong. The strong correlation between a mode a(k) and its companion mode a(-k) is observed at the small wave numbers. The energy is input into the wave field through stretching-energy transfer at the small wave numbers, and dissipated through the quartic part of kinetic-energy transfer at the large wave numbers. Total-energy flux consistent with energy conservation is calculated directly by using the analytical expression of the total-energy transfer, and the forward energy cascade is observed clearly.

Public opinion about energy: a literature review

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farhar, B.C.; Weis, P.; Unseld, C.T.

1979-06-01

A review and analysis of 115 surveys of the general population between 1973 and 1978 (before the Three Mile Island accident, sudden gasoline price increases, and spot gasoline shortages) are presented. The survey data are organized and analyzed according to a set of categories described in Chapter 2. The public's definition of the energy situation is the focus of Chapter 3. Chapter 4 describes public opinion concerning energy conservation pertaining to transportation and domestic energy use -- whether it is efficacious, how knowledgeable people are about conservation, whether they favor it, and whether they engage in it. Findings on themore » solar energy alternative are described in Chapter 5. Public opinion concerning more conventional sources of energy -- oil and natural gas, coal, and nuclear energy -- are discussed in Chapter 6. In Chapter 7, a summary of analytical findings by 10 major sociodemographic characteristics is presented. Chapter 8 describes analytical findings using various social-psychological variables. A summary is presented in Chapter 9.« less

Energy conversion in isothermal nonlinear irreversible processes - struggling for higher efficiency

NASA Astrophysics Data System (ADS)

Ebeling, W.; Feistel, R.

2017-06-01

First we discuss some early work of Ulrike Feudel on structure formation in nonlinear reactions including ions and the efficiency of the conversion of chemical into electrical energy. Then we give some survey about isothermal energy conversion from chemical to higher forms of energy like mechanical, electrical and ecological energy. Isothermal means here that there are no temperature gradients within the model systems. We consider examples of energy conversion in several natural processes and in some devices like fuel cells. Further, as an example, we study analytically the dynamics and efficiency of a simple "active circuit" converting chemical into electrical energy and driving currents which is roughly modeling fuel cells. Finally we investigate an analogous ecological system of Lotka-Volterra type consisting of an "active species" consuming some passive "chemical food". We show analytically for both these models that the efficiency increases with the load, reaches values higher then 50 percent in a narrow regime of optimal load and goes beyond some maximal load abruptly to zero.

Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').

PubMed

Braams, Bastiaan J; Yu, Hua-Gen

2008-06-07

An analytic potential energy surface has been constructed by fitting to about 28 thousand energy points for the electronic ground-state (X (2)A'') of HO(3). The energy points are calculated using a hybrid density functional HCTH and a large basis set aug-cc-pVTZ, i.e., a HCTH/aug-cc-pVTZ density functional theory (DFT) method. The DFT calculations show that the trans-HO(3) isomer is the global minimum with a potential well depth of 9.94 kcal mol(-1) with respect to the OH + O(2) asymptote. The equilibrium geometry of the cis-HO(3) conformer is located 1.08 kcal mol(-1) above that of the trans-HO(3) one with an isomerization barrier of 2.41 kcal mol(-1) from trans- to cis-HO(3). By using this surface, a rigorous quantum dynamics (QD) study has been carried out for computing the rovibrational energy levels of HO(3). The calculated results determine a dissociation energy of 6.15 kcal mol(-1), which is in excellent agreement with the experimental value of Lester et al. [J. Phys. Chem. A, 2007, 111, 4727.].

Multilevel effects on the balance of dipole-allowed to dipole-forbidden transitions in Rydberg atoms induced by a dipole interaction with slow charged projectiles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Syrkin, M.I.

1996-02-01

In collisions of Rydberg atoms with charged projectiles at velocities approximately matching the speed of the Rydberg electron {ital v}{sub {ital n}} (matching velocity), {ital n} being the principal quantum number of the Rydberg level, the dipole-forbidden transitions with large angular-momentum transfer {Delta}{ital l}{gt}1 substantially dominate over dipole-allowed transitions {Delta}{ital l}=1, although both are induced by the dipole interaction. Here it is shown that as the projectile velocity decreases the adiabatic character of the depopulation depends on the energy distribution of states in the vicinity of the initial level. If the spectrum is close to degeneracy (as for high-{ital l}more » levels) the dipole-forbidden depopulation prevails practically over the entire low-velocity region, down to velocities {approximately}{ital n}{sup 3}[{Delta}{ital E}/Ry]{ital v}{sub {ital n}}, where {Delta}{ital E} is the energy spacing adjoining to the level due to either a quantum defect or the relevant level width or splitting, whichever is greater. If the energy gaps are substantial (as for strongly nonhydrogenic {ital s} and {ital p} levels in alkali-metal atoms), then the fraction of dipole transitions in the total depopulation reaches a flat minimum just below the matching velocity and then grows again, making the progressively increasing contribution to the low-velocity depopulation. The analytic models based on the first-order Born amplitudes (rather than the two-level adiabatic approximation) furnish reasonable estimates of the fractional dipole-allowed and dipole-forbidden depopulations. {copyright} {ital 1996 The American Physical Society.}« less

Size effects on the martensitic phase transformation of NiTi nanograins

NASA Astrophysics Data System (ADS)

Waitz, T.; Antretter, T.; Fischer, F. D.; Simha, N. K.; Karnthaler, H. P.

2007-02-01

The analysis of nanocrystalline NiTi by transmission electron microscopy (TEM) shows that the martensitic transformation proceeds by the formation of atomic-scale twins. Grains of a size less than about 50 nm do not transform to martensite even upon large undercooling. A systematic investigation of these phenomena was carried out elucidating the influence of the grain size on the energy barrier of the transformation. Based on the experiment, nanograins were modeled as spherical inclusions containing (0 0 1) compound twinned martensite. Decomposition of the transformation strains of the inclusions into a shear eigenstrain and a normal eigenstrain facilitates the analytical calculation of shear and normal strain energies in dependence of grain size, twin layer width and elastic properties. Stresses were computed analytically for special cases, otherwise numerically. The shear stresses that alternate from twin layer to twin layer are concentrated at the grain boundaries causing a contribution to the strain energy scaling with the surface area of the inclusion, whereas the strain energy induced by the normal components of the transformation strain and the temperature dependent chemical free energy scale with the volume of the inclusion. In the nanograins these different energy contributions were calculated which allow to predict a critical grain size below which the martensitic transformation becomes unlikely. Finally, the experimental result of the atomic-scale twinning can be explained by analytical calculations that account for the transformation-opposing contributions of the shear strain and the twin boundary energy of the twin-banded morphology of martensitic nanograins.

Geothermal power, policy, and design: Using levelized cost of energy and sensitivity analysis to target improved policy incentives for the U.S. geothermal market

NASA Astrophysics Data System (ADS)

Richard, Christopher L.

At the core of the geothermal industry is a need to identify how policy incentives can better be applied for optimal return. Literature from Bloomquist (1999), Doris et al. (2009), and McIlveen (2011) suggest that a more tailored approach to crafting geothermal policy is warranted. In this research the guiding theory is based on those suggestions and is structured to represent a policy analysis approach using analytical methods. The methods being used are focus on qualitative and quantitative results. To address the qualitative sections of this research an extensive review of contemporary literature is used to identify the frequency of use for specific barriers, and is followed upon with an industry survey to determine existing gaps. As a result there is support for certain barriers and justification for expanding those barriers found within the literature. This method of inquiry is an initial point for structuring modeling tools to further quantify the research results as part of the theoretical framework. Analytical modeling utilizes the levelized cost of energy as a foundation for comparative assessment of policy incentives. Model parameters use assumptions to draw conclusions from literature and survey results to reflect unique attributes held by geothermal power technologies. Further testing by policy option provides an opportunity to assess the sensitivity of each variable with respect to applied policy. Master limited partnerships, feed in tariffs, RD&D, and categorical exclusions all result as viable options for mitigating specific barriers associated to developing geothermal power. The results show reductions of levelized cost based upon the model's exclusive parameters. These results are also compared to contemporary policy options highlighting the need for tailored policy, as discussed by Bloomquist (1999), Doris et al. (2009), and McIlveen (2011). It is the intent of this research to provide the reader with a descriptive understanding of the role of geothermal power in the United States, and to recognize that not all policy or energy technology is created equal. Further study options are provide to expand the scope and granularity of this research design to better support a growing market.

Electron Beam Return-Current Losses in Solar Flares: Initial Comparison of Analytical and Numerical Results

NASA Technical Reports Server (NTRS)

Holman, Gordon

2010-01-01

Accelerated electrons play an important role in the energetics of solar flares. Understanding the process or processes that accelerate these electrons to high, nonthermal energies also depends on understanding the evolution of these electrons between the acceleration region and the region where they are observed through their hard X-ray or radio emission. Energy losses in the co-spatial electric field that drives the current-neutralizing return current can flatten the electron distribution toward low energies. This in turn flattens the corresponding bremsstrahlung hard X-ray spectrum toward low energies. The lost electron beam energy also enhances heating in the coronal part of the flare loop. Extending earlier work by Knight & Sturrock (1977), Emslie (1980), Diakonov & Somov (1988), and Litvinenko & Somov (1991), I have derived analytical and semi-analytical results for the nonthermal electron distribution function and the self-consistent electric field strength in the presence of a steady-state return-current. I review these results, presented previously at the 2009 SPD Meeting in Boulder, CO, and compare them and computed X-ray spectra with numerical results obtained by Zharkova & Gordovskii (2005, 2006). The phYSical significance of similarities and differences in the results will be emphasized. This work is supported by NASA's Heliophysics Guest Investigator Program and the RHESSI Project.

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

NASA Astrophysics Data System (ADS)

Sibaev, Marat; Crittenden, Deborah L.

2016-06-01

The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

Solving the Schroedinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction Wave Function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakatsuji, H.; Nakashima, H.; Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510

2007-12-14

A local Schroedinger equation (LSE) method is proposed for solving the Schroedinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10{sup -5} Hartree in total energy.more » The potential energy curves of H{sub 2} and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.« less

Analytical modeling of electron energy loss spectroscopy of graphene: Ab initio study versus extended hydrodynamic model.

PubMed

Djordjević, Tijana; Radović, Ivan; Despoja, Vito; Lyon, Keenan; Borka, Duško; Mišković, Zoran L

2018-01-01

We present an analytical modeling of the electron energy loss (EEL) spectroscopy data for free-standing graphene obtained by scanning transmission electron microscope. The probability density for energy loss of fast electrons traversing graphene under normal incidence is evaluated using an optical approximation based on the conductivity of graphene given in the local, i.e., frequency-dependent form derived by both a two-dimensional, two-fluid extended hydrodynamic (eHD) model and an ab initio method. We compare the results for the real and imaginary parts of the optical conductivity in graphene obtained by these two methods. The calculated probability density is directly compared with the EEL spectra from three independent experiments and we find very good agreement, especially in the case of the eHD model. Furthermore, we point out that the subtraction of the zero-loss peak from the experimental EEL spectra has a strong influence on the analytical model for the EEL spectroscopy data. Copyright © 2017 Elsevier B.V. All rights reserved.

Analytical Description of the H/D Exchange Kinetic of Macromolecule.

PubMed

Kostyukevich, Yury; Kononikhin, Alexey; Popov, Igor; Nikolaev, Eugene

2018-04-17

We present the accurate analytical solution obtained for the system of rate equations describing the isotope exchange process for molecules containing an arbitrary number of equivalent labile atoms. The exact solution was obtained using Mathematica 7.0 software, and this solution has the form of the time-dependent Gaussian distribution. For the case when forward exchange considerably overlaps the back exchange, it is possible to estimate the activation energy of the reaction by obtaining a temperature dependence of the reaction degree. Using a previously developed approach for performing H/D exchange directly in the ESI source, we have estimated the activation energies for ions with different functional groups and they were found to be in a range 0.04-0.3 eV. Since the value of the activation energy depends on the type of functional group, the developed approach can have potential analytical applications for determining types of functional groups in complex mixtures, such as petroleum, humic substances, bio-oil, and so on.

An analytically based numerical method for computing view factors in real urban environments

NASA Astrophysics Data System (ADS)

Lee, Doo-Il; Woo, Ju-Wan; Lee, Sang-Hyun

2018-01-01

A view factor is an important morphological parameter used in parameterizing in-canyon radiative energy exchange process as well as in characterizing local climate over urban environments. For realistic representation of the in-canyon radiative processes, a complete set of view factors at the horizontal and vertical surfaces of urban facets is required. Various analytical and numerical methods have been suggested to determine the view factors for urban environments, but most of the methods provide only sky-view factor at the ground level of a specific location or assume simplified morphology of complex urban environments. In this study, a numerical method that can determine the sky-view factors ( ψ ga and ψ wa ) and wall-view factors ( ψ gw and ψ ww ) at the horizontal and vertical surfaces is presented for application to real urban morphology, which are derived from an analytical formulation of the view factor between two blackbody surfaces of arbitrary geometry. The established numerical method is validated against the analytical sky-view factor estimation for ideal street canyon geometries, showing a consolidate confidence in accuracy with errors of less than 0.2 %. Using a three-dimensional building database, the numerical method is also demonstrated to be applicable in determining the sky-view factors at the horizontal (roofs and roads) and vertical (walls) surfaces in real urban environments. The results suggest that the analytically based numerical method can be used for the radiative process parameterization of urban numerical models as well as for the characterization of local urban climate.

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.

PubMed

Espinosa-Garcia, Joaquin; Rangel, Cipriano; Suleimanov, Yury V

2017-07-26

We have developed an analytical full-dimensional potential energy surface, named PES-2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane. This surface is fitted using high-level ab initio information as input. Using the PES-2017 surface, a kinetics study was performed via two theoretical approaches: variational transition-state theory with multidimensional tunnelling (VTST-MT) and ring polymer molecular dynamics (RPMD). The results are compared with the experimental data. In the whole temperature range analysed, 300-1500 K, both theories agree within a factor of <2, reproducing the experimental behaviour taking into account the experimental uncertainties. At high temperatures, where the recrossing effects dominate and the RPMD theory is exact, both theories differ by a factor of about 20%; while at low temperatures this difference is larger, 45%. Note that in this temperature regime, the tunnelling effect is negligible. The CN + CH 4 /CD 4 kinetic isotope effects are important, reproducing the scarce experimental evidence. The good agreement with the ab initio information used in the fitting process (self-consistency test) and with the kinetic behaviour in a wide temperature range gives confidence and strength to the new surface.

Stability analysis of magnetized neutron stars - a semi-analytic approach

NASA Astrophysics Data System (ADS)

Herbrik, Marlene; Kokkotas, Kostas D.

2017-04-01

We implement a semi-analytic approach for stability analysis, addressing the ongoing uncertainty about stability and structure of neutron star magnetic fields. Applying the energy variational principle, a model system is displaced from its equilibrium state. The related energy density variation is set up analytically, whereas its volume integration is carried out numerically. This facilitates the consideration of more realistic neutron star characteristics within the model compared to analytical treatments. At the same time, our method retains the possibility to yield general information about neutron star magnetic field and composition structures that are likely to be stable. In contrast to numerical studies, classes of parametrized systems can be studied at once, finally constraining realistic configurations for interior neutron star magnetic fields. We apply the stability analysis scheme on polytropic and non-barotropic neutron stars with toroidal, poloidal and mixed fields testing their stability in a Newtonian framework. Furthermore, we provide the analytical scheme for dropping the Cowling approximation in an axisymmetric system and investigate its impact. Our results confirm the instability of simple magnetized neutron star models as well as a stabilization tendency in the case of mixed fields and stratification. These findings agree with analytical studies whose spectrum of model systems we extend by lifting former simplifications.

Theoretical model of droplet wettability on a low-surface-energy solid under the influence of gravity.

PubMed

Yonemoto, Yukihiro; Kunugi, Tomoaki

2014-01-01

The wettability of droplets on a low surface energy solid is evaluated experimentally and theoretically. Water-ethanol binary mixture drops of several volumes are used. In the experiment, the droplet radius, height, and contact angle are measured. Analytical equations are derived that incorporate the effect of gravity for the relationships between the droplet radius and height, radius and contact angle, and radius and liquid surface energy. All the analytical equations display good agreement with the experimental data. It is found that the fundamental wetting behavior of the droplet on the low surface energy solid can be predicted by our model which gives geometrical information of the droplet such as the contact angle, droplet radius, and height from physical values of liquid and solid.

Potential energy surface and vibrational band origins of the triatomic lithium cation

NASA Astrophysics Data System (ADS)

Searles, Debra J.; Dunne, Simon J.; von Nagy-Felsobuki, Ellak I.

The 104 point CISD Li +3 potential energy surface and its analytical representation is reported. The calculations predict the minimum energy geometry to be an equilateral triangle of side RLiLi = 3.0 Å and of energy - 22.20506 E h. A fifth-order Morse—Dunham type analytical force field is used in the Carney—Porter normal co-ordinate vibrational Hamiltonian, the corresponding eigenvalue problem being solved variationally using a 560 configurational finite-element basis set. The predicted assignment of the vibrational band origins is in accord with that reported for H +3. Moreover, for 6Li +3 and 7Li +3 the lowest i.r. accessible band origin is the overlineν0,1,±1 predicted to be at 243.6 and 226.0 cm -1 respectively.

Ab Initio Analysis of Auger-Assisted Electron Transfer.

PubMed

Hyeon-Deuk, Kim; Kim, Joonghan; Prezhdo, Oleg V

2015-01-15

Quantum confinement in nanoscale materials allows Auger-type electron-hole energy exchange. We show by direct time-domain atomistic simulation and analytic theory that Auger processes give rise to a new mechanism of charge transfer (CT) on the nanoscale. Auger-assisted CT eliminates the renown Marcus inverted regime, rationalizing recent experiments on CT from quantum dots to molecular adsorbates. The ab initio simulation reveals a complex interplay of the electron-hole and charge-phonon channels of energy exchange, demonstrating a variety of CT scenarios. The developed Marcus rate theory for Auger-assisted CT describes, without adjustable parameters, the experimental plateau of the CT rate in the region of large donor-acceptor energy gap. The analytic theory and atomistic insights apply broadly to charge and energy transfer in nanoscale systems.

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

NASA Technical Reports Server (NTRS)

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

2007-01-01

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

Insights from Smart Meters. Ramp-up, dependability, and short-term persistence of savings from Home Energy Reports

DOE Office of Scientific and Technical Information (OSTI.GOV)

Todd, Annika; Perry, Michael; Smith, Brian

Smart meters, smart thermostats, and other new technologies provide previously unavailable high-frequency and location-specific energy usage data. Many utilities are now able to capture real-time, customer specific hourly interval usage data for a large proportion of their residential and small commercial customers. These vast, constantly growing streams of rich data (or, “big data”) have the potential to provide novel insights into key policy questions about how people make energy decisions. The richness and granularity of these data enable many types of creative and cutting-edge analytics. Technically sophisticated and rigorous statistical techniques can be used to pull useful insights out ofmore » this high-frequency, human-focused data. In this series, we call this “behavior analytics.” This kind of analytics has the potential to provide tremendous value to a wide range of energy programs. For example, disaggregated and heterogeneous information about actual energy use allows energy efficiency (EE) and/or demand response (DR) program implementers to target specific programs to specific households; enables evaluation, measurement and verification (EM&V) of energy efficiency programs to be performed on a much shorter time horizon than was previously possible; and may provide better insights into the energy and peak hour savings associated with EE and DR programs (e.g., behavior-based (BB) programs). The goal of this series is to enable evidence-based and data-driven decision making by policy makers and industry stakeholders, including program planners, program administrators, utilities, state regulatory agencies, and evaluators. We focus on research findings that are immediately relevant.« less

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.

PubMed

Tishchenko, Oksana; Truhlar, Donald G

2010-02-28

This paper describes and illustrates a way to construct multidimensional representations of reactive potential energy surfaces (PESs) by a multiconfiguration Shepard interpolation (MCSI) method based only on gradient information, that is, without using any Hessian information from electronic structure calculations. MCSI, which is called multiconfiguration molecular mechanics (MCMM) in previous articles, is a semiautomated method designed for constructing full-dimensional PESs for subsequent dynamics calculations (classical trajectories, full quantum dynamics, or variational transition state theory with multidimensional tunneling). The MCSI method is based on Shepard interpolation of Taylor series expansions of the coupling term of a 2 x 2 electronically diabatic Hamiltonian matrix with the diagonal elements representing nonreactive analytical PESs for reactants and products. In contrast to the previously developed method, these expansions are truncated in the present version at the first order, and, therefore, no input of electronic structure Hessians is required. The accuracy of the interpolated energies is evaluated for two test reactions, namely, the reaction OH+H(2)-->H(2)O+H and the hydrogen atom abstraction from a model of alpha-tocopherol by methyl radical. The latter reaction involves 38 atoms and a 108-dimensional PES. The mean unsigned errors averaged over a wide range of representative nuclear configurations (corresponding to an energy range of 19.5 kcal/mol in the former case and 32 kcal/mol in the latter) are found to be within 1 kcal/mol for both reactions, based on 13 gradients in one case and 11 in the other. The gradient-based MCMM method can be applied for efficient representations of multidimensional PESs in cases where analytical electronic structure Hessians are too expensive or unavailable, and it provides new opportunities to employ high-level electronic structure calculations for dynamics at an affordable cost.

Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: application to isotopomers of the hydrogen molecule.

PubMed

Ishimoto, Takayoshi; Tachikawa, Masanori; Nagashima, Umpei

2008-04-28

We have extended the multicomponent molecular orbital (MCMO) method to the full-configuration interaction (full-CI) fully variational molecular orbital method by elimination of translational and rotational motion components from total Hamiltonian. In the MCMO scheme, the quantum effects of protons and deuterons as well as electrons can be directly taken into account. All variational parameters in the full-CI scheme, i.e., exponents and centers (alpha and R) in the Gaussian-type function (GTF) basis set as well as the CI coefficients, are simultaneously optimized by using their analytical gradients. The total energy of the H(2) molecule calculated using the electronic [6s3p2d1f] and nuclear [1s1p1d1f] GTFs is -1.161 726 hartree, which can be compared to the energy of -1.164 025 hartree reported using a 512 term-explicitly correlated GTF calculation. Although the d- and f-type nuclear GTFs contribute to the improvement of energy convergence, the convergence of electron-nucleus correlation energy is slower than that of electron-electron one. The nuclear wave functions are delocalized due to the electron-nucleus correlation effect compared to the result of Hartree-Fock level of MCMO method. In addition, the average internuclear distances of all diatomic molecules are within 0.001 A of the previously reported experimental results. The dipole moment of the HD molecule estimated by our method is 8.4 x 10(-4) D, which is in excellent agreement with the experimental result of (8-10) x 10(-4) D.

The effect on reliability and sensitivity to level of training of combining analytic and holistic rating scales for assessing communication skills in an internal medicine resident OSCE.

PubMed

Daniels, Vijay John; Harley, Dwight

2017-07-01

Although previous research has compared checklists to rating scales for assessing communication, the purpose of this study was to compare the effect on reliability and sensitivity to level of training of an analytic, a holistic, and a combined analytic-holistic rating scale in assessing communication skills. The University of Alberta Internal Medicine Residency runs OSCEs for postgraduate year (PGY) 1 and 2 residents and another for PGY-4 residents. Communication stations were scored with an analytic scale (empathy, non-verbal skills, verbal skills, and coherence subscales) and a holistic scale. Authors analyzed reliability of individual and combined scales using generalizability theory and evaluated each scale's sensitivity to level of training. For analytic, holistic, and combined scales, 12, 12, and 11 stations respectively yielded a Phi of 0.8 for the PGY-1,2 cohort, and 16, 16, and 14 stations yielded a Phi of 0.8 for the PGY-4 cohort. PGY-4 residents scored higher on the combined scale, the analytic rating scale, and the non-verbal and coherence subscales. A combined analytic-holistic rating scale increased score reliability and was sensitive to level of training. Given increased validity evidence, OSCE developers should consider combining analytic and holistic scales when assessing communication skills. Copyright © 2017 Elsevier B.V. All rights reserved.

Energy Information Systems

Science.gov Websites

Energy Analytics Campaign > 2014-2018 Assessment of Automated M&V Methods > 2012-2018 Better Assessment of automated measurement and verification methods. Granderson, J. et al. Lawrence Berkeley . PDF, 726 KB Performance Metrics and Objective Testing Methods for Energy Baseline Modeling Software

Renewable Fuels Module - NEMS Documentation

EIA Publications

2017-01-01

This report documents the objectives, analytical approach, and design of the National Energy Modeling System (NEMS) Renewable Fuels Module (RFM) as it relates to the production of the Annual Energy Outlook forecasts.

Comparison of intracellular water content measurements by dark-field imaging and EELS in medium voltage TEM

NASA Astrophysics Data System (ADS)

Terryn, C.; Michel, J.; Kilian, L.; Bonhomme, P.; Balossier, G.

2000-09-01

Knowledge of the water content at the subcellular level is important to evaluate the intracellular concentration of either diffusible or non-diffusible elements in the physiological state measured by the electron microprobe methods. Water content variations in subcellular compartments are directly related to secretion phenomena and to transmembrane exchange processes, which could be attributed to pathophysiological states. In this paper we will describe in details and compare two local water measurement methods using analytical electron microscopy. The first one is based on darkfield imaging. It is applied on freeze-dried biological cryosections; it allows indirect measurement of the water content at the subcellular level from recorded maps of darkfield intensity. The second method uses electron energy loss spectroscopy. It is applied to hydrated biological cryosections. It is based on the differences that appear in the electron energy loss spectra of macromolecular assemblies and vitrified ice in the 0-30 eV range. By a multiple least squares (MLS) fit between an experimental energy loss spectrum and reference spectra of both frozen-hydrated ice and macromolecular assemblies we can deduce directly the local water concentration in biological cryosections at the subcellular level. These two methods are applied to two test specimens: human erythrocytes in plasma, and baker's yeast (Saccharomyses Cerevisiae) cryosections. We compare the water content measurements obtained by these two methods and discuss their advantages and drawbacks.

Scanning Electron Microanalysis and Analytical Challenges of Mapping Elements in Urban Atmospheric Particles

EPA Science Inventory

Elemental mapping with energy-dispersive X-ray spectroscopy (EDX) associated with scanning electron microscopy is highly useful for studying internally mixed atmospheric particles. Presented is a study of individual particles from urban airsheds and the analytical challenges in q...

40 CFR 600.108-08 - Analytical gases.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 30 2014-07-01 2014-07-01 false Analytical gases. 600.108-08 Section 600.108-08 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) ENERGY POLICY FUEL ECONOMY AND GREENHOUSE GAS EXHAUST EMISSIONS OF MOTOR VEHICLES Fuel Economy and Carbon-Related Exhaust...

Experimental validation of an analytical kinetic model for edge-localized modes in JET-ITER-like wall

NASA Astrophysics Data System (ADS)

Guillemaut, C.; Metzger, C.; Moulton, D.; Heinola, K.; O’Mullane, M.; Balboa, I.; Boom, J.; Matthews, G. F.; Silburn, S.; Solano, E. R.; contributors, JET

2018-06-01

The design and operation of future fusion devices relying on H-mode plasmas requires reliable modelling of edge-localized modes (ELMs) for precise prediction of divertor target conditions. An extensive experimental validation of simple analytical predictions of the time evolution of target plasma loads during ELMs has been carried out here in more than 70 JET-ITER-like wall H-mode experiments with a wide range of conditions. Comparisons of these analytical predictions with diagnostic measurements of target ion flux density, power density, impact energy and electron temperature during ELMs are presented in this paper and show excellent agreement. The analytical predictions tested here are made with the ‘free-streaming’ kinetic model (FSM) which describes ELMs as a quasi-neutral plasma bunch expanding along the magnetic field lines into the Scrape-Off Layer without collisions. Consequences of the FSM on energy reflection and deposition on divertor targets during ELMs are also discussed.

Parameter identification of partially covered piezoelectric cantilever power scavenger based on the coupled distributed parameter solution

NASA Astrophysics Data System (ADS)

Hosseini; Hamedi; Ebrahimi Mamaghani; Kim; Kim; Dayou

2017-07-01

Among the various techniques of power scavenging, piezoelectric energy harvesting usually has more power density. Although piezoceramics are usually more efficient than other piezoelectric materials, since they are very brittle and fragile, researchers are looking for alternative materials. Recently Cellulose Electro-active paper (EAPap) has been recognized as a smart material with piezoelectric behavior that can be used in energy scavenging systems. The majority of researches in energy harvesting area, use unimorph piezoelectric cantilever beams. This paper presents an analytical solution based on distributed parameter model for partially covered pieoelectric cantilever energy harvester. The purpose of the paper is to describe the changes in generated power with damping and the load resistance using analytical calculations. The analytical data are verified using experiment on a vibrating cantilever substrate that is partially covered by EAPap films. The results are very close to each other. Also asymptotic trends of the voltage, current and power outputs are investigated and expressions are obtained for the extreme conditions of the load resistance. These new findings provide guidelines for identification and manipulation of effective parameters in order to achieve the efficient performance in different ambient source conditions.

Development of a Novel Method for in vivo Determination of Activation Energy of Glucose Transport Across S. cerevisiae Cellular Membranes. A Biosensor-like Approach.

PubMed

Kormes, Diego J; Cortón, Eduardo

2009-01-01

Whereas biosensors have been usually proposed as analytical tools, used to investigate the surrounding media pursuing an analytical answer, we have used a biosensor-like device to characterize the microbial cells immobilized on it. We have studied the kinetics of transport and degradation of glucose at different concentrations and temperatures. When glucose concentrations of 15 and 1.5 mM were assayed, calculated activation energies were 25.2 and 18.4 kcal mol(-1), respectively, in good agreement with previously published data. The opportunity and convenience of using Arrhenius plots to estimate the activation energy in metabolic-related processes is also discussed.

Analytic Solution of the Electromagnetic Eigenvalues Problem in a Cylindrical Resonator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Checchin, Mattia; Martinello, Martina

Resonant accelerating cavities are key components in modern particles accelerating facilities. These take advantage of electromagnetic fields resonating at microwave frequencies to accelerate charged particles. Particles gain finite energy at each passage through a cavity if in phase with the resonating field, reaching energies even of the order of $TeV$ when a cascade of accelerating resonators are present. In order to understand how a resonant accelerating cavity transfers energy to charged particles, it is important to determine how the electromagnetic modes are exited into such resonators. In this paper we present a complete analytical calculation of the resonating fields formore » a simple cylindrical-shaped cavity.« less

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

2014-09-14

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approachmore » are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.« less

Assessment of Energy Efficiency Improvement and CO2 Emission Reduction Potentials in India's Cement Industry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morrow, III, William R.; Hasanbeigi, Ali; Xu, Tengfang

2012-12-03

India’s cement industry is the second largest in the world behind China with annual cement production of 168 Mt in 2010 which accounted for slightly greater than six percent of the world’s annual cement production in the same year. To produce that amount of cement, the industry consumed roughly 700 PJ of fuel and 14.7 TWh of electricity. We identified and analyzed 22 energy efficiency technologies and measures applicable to the processes in the Indian cement industry. The Conservation Supply Curve (CSC) used in this study is an analytical tool that captures both the engineering and the economic perspectives ofmore » energy conservation. Using a bottom-up electricity CSC model and compared to an electricity price forecast the cumulative cost-effective plant-level electricity savings potential for the Indian cement industry for 2010- 2030 is estimated to be 83 TWh, and the cumulative plant-level technical electricity saving potential is 89 TWh during the same period. The grid-level CO2 emissions reduction associated with cost-effective electricity savings is 82 Mt CO2 and the electric grid-level CO2 emission reduction associated with technical electricity saving potential is 88 Mt CO2. Compared to a fuel price forecast, an estimated cumulative cost-effective fuel savings potential of 1,029 PJ with associated CO2 emission reduction of 97 Mt CO2 during 2010-2030 is possible. In addition, a sensitivity analysis with respect to the discount rate used is conducted to assess the effect of changes in this parameter on the results. The result of this study gives a comprehensive and easy to understand perspective to the Indian cement industry and policy makers about the energy efficiency potential and its associated cost over the next twenty years.« less

State Energy Efficiency Program Evaluation Inventory

EIA Publications

2013-01-01

The focus of this inventory, some of which has been placed into a searchable spreadsheet, is to support the National Energy Modeling System (NEMS) and to research cost information in state-mandated energy efficiency program evaluations – e.g., for use in updating analytic and modeling assumptions used by the U.S. Energy Information Administration (EIA).

Effects of Energy Chirp on Echo-Enabled Harmonic Generation Free-Electron Lasers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Z.; Ratner, D.; Stupakov, G.

2009-02-23

We study effects of energy chirp on echo-enabled harmonic generation (EEHG). Analytical expressions are compared with numerical simulations for both harmonic and bunching factors. We also discuss the EEHG free-electron laser bandwidth increase due to an energy-modulated beam and its pulse length dependence on the electron energy chirp.

An analytical approach to obtaining JWL parameters from cylinder tests

NASA Astrophysics Data System (ADS)

Sutton, B. D.; Ferguson, J. W.; Hodgson, A. N.

2017-01-01

An analytical method for determining parameters for the JWL Equation of State from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated pressure-relative volume (p-Vr) curves agree with those produced by hydro-code modelling. The average calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-relative volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-Vr curve. The calculated energy is within 1.6% of that predicted by the model.

Analytics for Education

ERIC Educational Resources Information Center

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

2014-01-01

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

Dielectrophoretic label-free immunoassay for rare-analyte quantification in biological samples

NASA Astrophysics Data System (ADS)

Velmanickam, Logeeshan; Laudenbach, Darrin; Nawarathna, Dharmakeerthi

2016-10-01

The current gold standard for detecting or quantifying target analytes from blood samples is the ELISA (enzyme-linked immunosorbent assay). The detection limit of ELISA is about 250 pg/ml. However, to quantify analytes that are related to various stages of tumors including early detection requires detecting well below the current limit of the ELISA test. For example, Interleukin 6 (IL-6) levels of early oral cancer patients are <100 pg/ml and the prostate specific antigen level of the early stage of prostate cancer is about 1 ng/ml. Further, it has been reported that there are significantly less than 1 pg /mL of analytes in the early stage of tumors. Therefore, depending on the tumor type and the stage of the tumors, it is required to quantify various levels of analytes ranging from ng/ml to pg/ml. To accommodate these critical needs in the current diagnosis, there is a need for a technique that has a large dynamic range with an ability to detect extremely low levels of target analytes (

An ab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimer.

PubMed

Li, Jinshan; Zhao, Feng; Jing, Fuqian

2003-02-01

Different geometries of nitromethane dimer and nitromethane trimer have been fully optimized employing the density functional theory B3LYP method and the 6-31++G** basis set. Three-body interaction energy has been obtained with the ab initio supermolecular approach at the levels of MP2/6-31++G**//B3LYP/6-31++G** and MP2/aug-cc-pVDZ//B3LYP/6-31++G**. The internal rotation of methyl group induced by intermolecular interaction has been observed theoretically. For the optimized structures of nitromethane dimer, the strength of C--H...O--N H-bond ranges from -9.0 to -12.4 kJ mol(-1) at the MP2/aug-cc-pVDZ//B3LYP/6-31++G** level, and the B3LYP method underestimates the interaction strength compared with the MP2 method, while MP2/6-31++G**//B3LYP/6-31++G** calculated DeltaE(C) is within 2.5 kJ mol(-1) of the corresponding value at the MP4(SDTQ)/6-31G**//B3LYP/6-31++G** level. The analytic atom-atom intermolecular potential has been successfully regressed by using the MP2/6-31++G**//B3LYP/6-31++G** calculated interaction energies of nitromethane dimer. For the optimized structures of nitromethane trimer the three-body interaction energies occupy small percentage of corresponding total binding energies, but become important for the compressed nitromethane explosive. In addition, it has been discovered that the three-body interaction energy in the cyclic nitromethane trimer is more and more negative as intermolecular distances decrease from 2.2 to 1.7 A. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 345-352, 2003

Quantum fuel with multilevel atomic coherence for ultrahigh specific work in a photonic Carnot engine.

PubMed

Türkpençe, Deniz; Müstecaplıoğlu, Özgür E

2016-01-01

We investigate scaling of work and efficiency of a photonic Carnot engine with a number of quantum coherent resources. Specifically, we consider a generalization of the "phaseonium fuel" for the photonic Carnot engine, which was first introduced as a three-level atom with two lower states in a quantum coherent superposition by M. O. Scully, M. Suhail Zubairy, G. S. Agarwal, and H. Walther [Science 299, 862 (2003)SCIEAS0036-807510.1126/science.1078955], to the case of N+1 level atoms with N coherent lower levels. We take into account atomic relaxation and dephasing as well as the cavity loss and derive a coarse-grained master equation to evaluate the work and efficiency analytically. Analytical results are verified by microscopic numerical examination of the thermalization dynamics. We find that efficiency and work scale quadratically with the number of quantum coherent levels. Quantum coherence boost to the specific energy (work output per unit mass of the resource) is a profound fundamental difference of quantum fuel from classical resources. We consider typical modern resonator set ups and conclude that multilevel phaseonium fuel can be utilized to overcome the decoherence in available systems. Preparation of the atomic coherences and the associated cost of coherence are analyzed and the engine operation within the bounds of the second law is verified. Our results bring the photonic Carnot engines much closer to the capabilities of current resonator technologies.

Sigma metrics as a tool for evaluating the performance of internal quality control in a clinical chemistry laboratory

PubMed Central

Kumar, B. Vinodh; Mohan, Thuthi

2018-01-01

OBJECTIVE: Six Sigma is one of the most popular quality management system tools employed for process improvement. The Six Sigma methods are usually applied when the outcome of the process can be measured. This study was done to assess the performance of individual biochemical parameters on a Sigma Scale by calculating the sigma metrics for individual parameters and to follow the Westgard guidelines for appropriate Westgard rules and levels of internal quality control (IQC) that needs to be processed to improve target analyte performance based on the sigma metrics. MATERIALS AND METHODS: This is a retrospective study, and data required for the study were extracted between July 2015 and June 2016 from a Secondary Care Government Hospital, Chennai. The data obtained for the study are IQC - coefficient of variation percentage and External Quality Assurance Scheme (EQAS) - Bias% for 16 biochemical parameters. RESULTS: For the level 1 IQC, four analytes (alkaline phosphatase, magnesium, triglyceride, and high-density lipoprotein-cholesterol) showed an ideal performance of ≥6 sigma level, five analytes (urea, total bilirubin, albumin, cholesterol, and potassium) showed an average performance of <3 sigma level and for level 2 IQCs, same four analytes of level 1 showed a performance of ≥6 sigma level, and four analytes (urea, albumin, cholesterol, and potassium) showed an average performance of <3 sigma level. For all analytes <6 sigma level, the quality goal index (QGI) was <0.8 indicating the area requiring improvement to be imprecision except cholesterol whose QGI >1.2 indicated inaccuracy. CONCLUSION: This study shows that sigma metrics is a good quality tool to assess the analytical performance of a clinical chemistry laboratory. Thus, sigma metric analysis provides a benchmark for the laboratory to design a protocol for IQC, address poor assay performance, and assess the efficiency of existing laboratory processes. PMID:29692587

Human Capital Analytics to Manage the Army Officer Population

DTIC Science & Technology

2017-06-09

employees from spending time and energy on a career path projected to be obsolete. Instead, managers are able to use data to show employees where they...HUMAN CAPITAL ANALYTICS TO MANAGE THE ARMY OFFICER POPULATION A thesis presented to the Faculty of the U.S. Army Command and...From - To) AUG 2016 – JUNE 2017 4. TITLE AND SUBTITLE Human Capital Analytics to Manage the Army Officer Population 5a. CONTRACT NUMBER 5b

Sustainable energy planning decision using the intuitionistic fuzzy analytic hierarchy process: choosing energy technology in Malaysia: necessary modifications

NASA Astrophysics Data System (ADS)

Al-Qudaimi, Abdullah; Kumar, Amit

2018-05-01

Recently, Abdullah and Najib (International Journal of Sustainable Energy 35(4): 360-377, 2016) proposed an intuitionistic fuzzy analytic hierarchy process to deal with uncertainty in decision-making and applied it to establish preference in the sustainable energy planning decision-making of Malaysia. This work may attract the researchers of other countries to choose energy technology for their countries. However, after a deep study of the published paper (International Journal of Sustainable Energy 35(4): 362-377, 2016), it is noticed that the expression used by Abdullah and Najib in Step 6 of their proposed method for evaluating the intuitionistic fuzzy entropy of each aggregate of each row of intuitionistic fuzzy matrix is not valid. Therefore, it is not genuine to use the method proposed by Abdullah and Najib for solving real-life problems. The aim of this paper was to suggest the required necessary modifications for resolving the flaws of the Abdullah and Najib method.

An analytical model for calculating microdosimetric distributions from heavy ions in nanometer site targets.

PubMed

Czopyk, L; Olko, P

2006-01-01

The analytical model of Xapsos used for calculating microdosimetric spectra is based on the observation that straggling of energy loss can be approximated by a log-normal distribution of energy deposition. The model was applied to calculate microdosimetric spectra in spherical targets of nanometer dimensions from heavy ions at energies between 0.3 and 500 MeV amu(-1). We recalculated the originally assumed 1/E(2) initial delta electrons spectrum by applying the Continuous Slowing Down Approximation for secondary electrons. We also modified the energy deposition from electrons of energy below 100 keV, taking into account the effective path length of the scattered electrons. Results of our model calculations agree favourably with results of Monte Carlo track structure simulations using MOCA-14 for light ions (Z = 1-8) of energy ranging from E = 0.3 to 10.0 MeV amu(-1) as well as with results of Nikjoo for a wall-less proportional counter (Z = 18).

Thomas-Fermi approximation for a condensate with higher-order interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thoegersen, M.; Jensen, A. S.; Zinner, N. T.

We consider the ground state of a harmonically trapped Bose-Einstein condensate within the Gross-Pitaevskii theory including the effective-range corrections for a two-body zero-range potential. The resulting nonlinear Schroedinger equation is solved analytically in the Thomas-Fermi approximation neglecting the kinetic-energy term. We present results for the chemical potential and the condensate profiles, discuss boundary conditions, and compare to the usual Thomas-Fermi approach. We discuss several ways to increase the influence of effective-range corrections in experiment with magnetically tunable interactions. The level of tuning required could be inside experimental reach in the near future.

Theoretcial studies of solar-pumped lasers

NASA Technical Reports Server (NTRS)

Harries, W. L.; Fong, Z. S.

1984-01-01

A method of pumping a COhZ laser by a hot cavity was demonstrated. The cavity, heated by solar radiation, should increase the efficiency of solar pumped lasers used for energy conversion. Kinetic modeling is used to examine the behavior of such a COhZ laser. The kinetic equations are solved numerically vs. time and, in addition, steady state solutions are obtained analytically. The effect of gas heating filling the lower laser level is included. The output power and laser efficiency are obtained as functions of black body temperature and gas ratios (COhZ-He-Ar) and pressures. The values are compared with experimental results.

Thermal management of batteries

NASA Astrophysics Data System (ADS)

Gibbard, H. F.; Chen, C.-C.

Control of the internal temperature during high rate discharge or charge can be a major design problem for large, high energy density battery systems. A systematic approach to the thermal management of such systems is described for different load profiles based on: thermodynamic calculations of internal heat generation; calorimetric measurements of heat flux; analytical and finite difference calculations of the internal temperature distribution; appropriate system designs for heat removal and temperature control. Examples are presented of thermal studies on large lead-acid batteries for electrical utility load levelling and nickel-zinc and lithium-iron sulphide batteries for electric vehicle propulsion.

Gradient augmented level set method for phase change simulations

NASA Astrophysics Data System (ADS)

Anumolu, Lakshman; Trujillo, Mario F.

2018-01-01

A numerical method for the simulation of two-phase flow with phase change based on the Gradient-Augmented-Level-set (GALS) strategy is presented. Sharp capturing of the vaporization process is enabled by: i) identification of the vapor-liquid interface, Γ (t), at the subgrid level, ii) discontinuous treatment of thermal physical properties (except for μ), and iii) enforcement of mass, momentum, and energy jump conditions, where the gradients of the dependent variables are obtained at Γ (t) and are consistent with their analytical expression, i.e. no local averaging is applied. Treatment of the jump in velocity and pressure at Γ (t) is achieved using the Ghost Fluid Method. The solution of the energy equation employs the sub-grid knowledge of Γ (t) to discretize the temperature Laplacian using second-order one-sided differences, i.e. the numerical stencil completely resides within each respective phase. To carefully evaluate the benefits or disadvantages of the GALS approach, the standard level set method is implemented and compared against the GALS predictions. The results show the expected trend that interface identification and transport are predicted noticeably better with GALS over the standard level set. This benefit carries over to the prediction of the Laplacian and temperature gradients in the neighborhood of the interface, which are directly linked to the calculation of the vaporization rate. However, when combining the calculation of interface transport and reinitialization with two-phase momentum and energy, the benefits of GALS are to some extent neutralized, and the causes for this behavior are identified and analyzed. Overall the additional computational costs associated with GALS are almost the same as those using the standard level set technique.

Zero Energy Districts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polly, Benjamin J

This presentation shows how NREL is approaching Zero Energy Districts, including key opportunities, design strategies, and master planning concepts. The presentation also covers URBANopt, an advanced analytical platform for district that is being developed by NREL.

Parametric study of minimum converter loss in an energy-storage dc-to-dc converter

NASA Technical Reports Server (NTRS)

Wong, R. C.; Owen, H. A., Jr.; Wilson, T. G.

1982-01-01

Through a combination of analytical and numerical minimization procedures, a converter design that results in the minimum total converter loss (including core loss, winding loss, capacitor and energy-storage-reactor loss, and various losses in the semiconductor switches) is obtained. Because the initial phase involves analytical minimization, the computation time required by the subsequent phase of numerical minimization is considerably reduced in this combination approach. The effects of various loss parameters on the optimum values of the design variables are also examined.

Psychic energy and synchronicity.

PubMed

Zabriskie, Beverley

2014-04-01

Given Jung's interest in physics' formulations of psychic energy and the concept of time, overlaps and convergences in the themes addressed in analytical psychology and in quantum physics are to be expected. These are informed by the active intersections between the matter of mind and mindfulness re matter. In 1911, Jung initiated dinners with Einstein. Jung's definition of libido in the pivotal 1912 Fordham Lectures reveals the influence of these conversations. Twenty years later, a significant period in physics, Wolfgang Pauli contacted Jung. Their collaboration led to the theory of synchronicity. © 2014, The Society of Analytical Psychology.

Control of base-excited dynamical systems through piezoelectric energy harvesting absorber

NASA Astrophysics Data System (ADS)

Abdelmoula, H.; Dai, H. L.; Abdelkefi, A.; Wang, L.

2017-09-01

The spring-mass absorber usually offers a good control to dynamical systems under direct base excitations for a specific value of the excitation frequency. As the vibrational energy of a primary dynamical system is transferred to the absorber, it gets dissipated. In this study, this energy is no longer dissipated but converted to available electrical power by designing efficient energy harvesters. A novel design of a piezoelectric beam installed inside an elastically-mounted dynamical system undergoing base excitations is considered. A design is carried out in order to determine the properties and dimensions of the energy harvester with the constraint of simultaneously decreasing the oscillating amplitudes of the primary dynamical system and increasing the harvested power of the energy harvesting absorber. An analytical model for the coupled system is constructed using Euler-Lagrange principle and Galerkin discretization. Different strategies for controlling the primary structure displacement and enhancing the harvested power as functions of the electrical load resistance and thickness of the beam substrate are performed. The linear polynomial approximation of the system’s key parameters as a function of the beam’s substrate thickness is first carried out. Then, the gradient method is applied to determine the adequate values of the electrical load resistance and thickness of the substrate under the constraints of minimizing the amplitudes of the primary structure or maximizing the levels of the harvested power. After that, an iterative strategy is considered in order to simultaneously minimize the amplitudes of the primary structure and maximize the levels of the harvested power as functions of the thickness of the substrate and electrical load resistance. In addition to harmonic excitations, the coupled system subjected to a white noise is explored. Through this analysis, the load resistance and thickness of the substrate of the piezoelectric energy harvester are determined. It is shown that, in addition to efficiently control the oscillating amplitudes of the primary structure, broadband resonance regions can take place and hence high levels of the harvested power are obtained.

40 CFR 600.108-78 - Analytical gases.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 29 2010-07-01 2010-07-01 false Analytical gases. 600.108-78 Section 600.108-78 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) ENERGY POLICY FUEL ECONOMY AND CARBON-RELATED EXHAUST EMISSIONS OF MOTOR VEHICLES Fuel Economy Regulations for 1978 and Later...

Analytical electron microscopy as a powerful tool in plant cell biology: examples using electron energy loss spectroscopy and X-ray microanalysis.

PubMed

Lichtenberger, O; Neumann, D

1997-08-01

Energy filtering transmission electron microscopy in combination with energy dispersive X-ray analysis (EDX) and quantumchemical calculations opens new possibilities for elemental and bone analysis at the ultrastructural level. The possibilities and limitations of these methods, applied to botanical samples, are discussed and some examples are given. Ca-oxalate crystals in plant cell vacuoles show a specific C K-edge in the electron energy loss spectrum (EELS), which allows a more reliable identification than light microscopical or cytochemical methods. In some dicots crystalline inclusions can be observed in different cell compartments, which are identified as silicon dioxide or calcium silicate by the fine structure of the Si L2,3-edge. Their formation is discussed on the basis of EEL-spectra and quantumchemical calculations. Examples concerning heavy metal detoxification are given for some tolerant plants. In Minuartia Zn is bound as Zn-silicate in cell walls; Armeria accumulates Cu in leaf idioblasts by chelation with phenolic compounds and Cd is precipitated as CdS/phytochelatin-complexes in tomato.

Ultrasound acoustic wave energy transfer and harvesting

NASA Astrophysics Data System (ADS)

Shahab, Shima; Leadenham, Stephen; Guillot, François; Sabra, Karim; Erturk, Alper

2014-04-01

This paper investigates low-power electricity generation from ultrasound acoustic wave energy transfer combined with piezoelectric energy harvesting for wireless applications ranging from medical implants to naval sensor systems. The focus is placed on an underwater system that consists of a pulsating source for spherical wave generation and a harvester connected to an external resistive load for quantifying the electrical power output. An analytical electro-acoustic model is developed to relate the source strength to the electrical power output of the harvester located at a specific distance from the source. The model couples the energy harvester dynamics (piezoelectric device and electrical load) with the source strength through the acoustic-structure interaction at the harvester-fluid interface. Case studies are given for a detailed understanding of the coupled system dynamics under various conditions. Specifically the relationship between the electrical power output and system parameters, such as the distance of the harvester from the source, dimensions of the harvester, level of source strength, and electrical load resistance are explored. Sensitivity of the electrical power output to the excitation frequency in the neighborhood of the harvester's underwater resonance frequency is also reported.

Shape anomaly detection under strong measurement noise: An analytical approach to adaptive thresholding

NASA Astrophysics Data System (ADS)

Krasichkov, Alexander S.; Grigoriev, Eugene B.; Bogachev, Mikhail I.; Nifontov, Eugene M.

2015-10-01

We suggest an analytical approach to the adaptive thresholding in a shape anomaly detection problem. We find an analytical expression for the distribution of the cosine similarity score between a reference shape and an observational shape hindered by strong measurement noise that depends solely on the noise level and is independent of the particular shape analyzed. The analytical treatment is also confirmed by computer simulations and shows nearly perfect agreement. Using this analytical solution, we suggest an improved shape anomaly detection approach based on adaptive thresholding. We validate the noise robustness of our approach using typical shapes of normal and pathological electrocardiogram cycles hindered by additive white noise. We show explicitly that under high noise levels our approach considerably outperforms the conventional tactic that does not take into account variations in the noise level.

Compton Scattering Cross Sections in Strong Magnetic Fields: Advances for Neutron Star Applications

NASA Astrophysics Data System (ADS)

Eiles, Matthew; Gonthier, P. L.; Baring, M. G.; Wadiasingh, Z.

2013-04-01

Various telescopes including RXTE, INTEGRAL and Suzaku have detected non-thermal X-ray emission in the 10 - 200 keV band from strongly magnetic neutron stars. Inverse Compton scattering, a quantum-electrodynamical process, is believed to be a leading candidate for the production of this intense X-ray radiation. Magnetospheric conditions are such that electrons may well possess ultra-relativistic energies, which lead to attractive simplifications of the cross section. We have recently addressed such a case by developing compact analytic expressions using correct spin-dependent widths and Sokolov & Ternov (ST) basis states, focusing specifically on ground state-to-ground state scattering. However, inverse Compton scattering can cool electrons down to mildly-relativistic energies, necessitating the development of a more general case where the incoming photons acquire nonzero incident angles relative to the field in the rest frame of the electron, and the intermediate state can be excited to arbitrary Landau levels. In this paper, we develop results pertaining to this general case using ST formalism, and treating the plethora of harmonic resonances associated with various cyclotron transitions between Landau states. Four possible scattering modes (parallel-parallel, perpendicular-perpendicular, parallel-perpendicular, and perpendicular-parallel) encapsulate the polarization dependence of the cross section. We present preliminary analytic and numerical investigations of the magnitude of the extra Landau state contributions to obtain the full cross section, and compare these new analytic developments with the spin-averaged cross sections, which we develop in parallel. Results will find application to various neutron star problems, including computation of Eddington luminosities in the magnetospheres of magnetars. We express our gratitude for the generous support of the Michigan Space Grant Consortium, of the National Science Foundation (REU and RUI), and the NASA Astrophysics Theory and Fundamental Program.

Long Island Smart Energy Corridor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mui, Ming

The Long Island Power Authority (LIPA) has teamed with Stony Brook University (Stony Brook or SBU) and Farmingdale State College (Farmingdale or FSC), two branches of the State University of New York (SUNY), to create a “Smart Energy Corridor.” The project, located along the Route 110 business corridor on Long Island, New York, demonstrated the integration of a suite of Smart Grid technologies from substations to end-use loads. The Smart Energy Corridor Project included the following key features: -TECHNOLOGY: Demonstrated a full range of smart energy technologies, including substations and distribution feeder automation, fiber and radio communications backbone, advanced meteringmore » infrastructure (AM”), meter data management (MDM) system (which LIPA implemented outside of this project), field tools automation, customer-level energy management including automated energy management systems, and integration with distributed generation and plug-in hybrid electric vehicles. -MARKETING: A rigorous market test that identified customer response to an alternative time-of-use pricing plan and varying levels of information and analytical support. -CYBER SECURITY: Tested cyber security vulnerabilities in Smart Grid hardware, network, and application layers. Developed recommendations for policies, procedures, and technical controls to prevent or foil cyber-attacks and to harden the Smart Grid infrastructure. -RELIABILITY: Leveraged new Smart Grid-enabled data to increase system efficiency and reliability. Developed enhanced load forecasting, phase balancing, and voltage control techniques designed to work hand-in-hand with the Smart Grid technologies. -OUTREACH: Implemented public outreach and educational initiatives that were linked directly to the demonstration of Smart Grid technologies, tools, techniques, and system configurations. This included creation of full-scale operating models demonstrating application of Smart Grid technologies in business and residential settings. Farmingdale State College held three international conferences on energy and sustainability and Smart Grid related technologies and policies. These conferences, in addition to public seminars increased understanding and acceptance of Smart Grid transformation by the general public, business, industry, and municipalities in the Long Island and greater New York region. - JOB CREATION: Provided training for the Smart Grid and clean energy jobs of the future at both Farmingdale and Stony Brook. Stony Brook focused its “Cradle to Fortune 500” suite of economic development resources on the opportunities emerging from the project, helping to create new technologies, new businesses, and new jobs. To achieve these features, LIPA and its sub-recipients, FSC and SBU, each have separate but complementary objectives. At LIPA, the Smart Energy Corridor (1) meant validating Smart Grid technologies; (2) quantifying Smart Grid costs and benefits; and (3) providing insights into how Smart Grid applications can be better implemented, readily adapted, and replicated in individual homes and businesses. LIPA installed 2,550 AMI meters (exceeding the 500 AMI meters in the original plan), created three “smart” substations serving the Corridor, and installed additional distribution automation elements including two-way communications and digital controls over various feeders and capacitor banks. It gathered and analyzed customer behavior information on how they responded to a new “smart” TOU rate and to various levels of information and analytical tools.« less

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Bozkaya, Uǧur

2013-09-01

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)], 10.1063/1.3665134 are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures. The performance of the OMP3 method is compared with those of canonical second-order Møller-Plesset perturbation theory (MP2), third-order Møller-Plesset perturbation theory (MP3), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] for investigating equilibrium geometries, vibrational frequencies, and open-shell reaction energies. For bond lengths, the performance of OMP3 is in between those of MP3 and CCSD. For harmonic vibrational frequencies, the OMP3 method significantly eliminates the singularities arising from the abnormal response contributions observed for MP3 in case of symmetry-breaking problems, and provides noticeably improved vibrational frequencies for open-shell molecules. For open-shell reaction energies, OMP3 exhibits a better performance than MP3 and CCSD as in case of barrier heights and radical stabilization energies. As discussed in previous studies, the OMP3 method is several times faster than CCSD in energy computations. Further, in analytic gradient computations for the CCSD method one needs to solve λ-amplitude equations, however for OMP3 one does not since λ _{ab}^{ij(1)} = t_{ij}^{ab(1)} and λ _{ab}^{ij(2)} = t_{ij}^{ab(2)}. Additionally, one needs to solve orbital Z-vector equations for CCSD, but for OMP3 orbital response contributions are zero owing to the stationary property of OMP3. Overall, for analytic gradient computations the OMP3 method is several times less expensive than CCSD (roughly ˜4-6 times). Considering the balance of computational cost and accuracy we conclude that the OMP3 method emerges as a very useful tool for the study of electronically challenging chemical systems.

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.

PubMed

Bozkaya, Uğur

2013-09-14

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)] are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures. The performance of the OMP3 method is compared with those of canonical second-order Møller-Plesset perturbation theory (MP2), third-order Møller-Plesset perturbation theory (MP3), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] for investigating equilibrium geometries, vibrational frequencies, and open-shell reaction energies. For bond lengths, the performance of OMP3 is in between those of MP3 and CCSD. For harmonic vibrational frequencies, the OMP3 method significantly eliminates the singularities arising from the abnormal response contributions observed for MP3 in case of symmetry-breaking problems, and provides noticeably improved vibrational frequencies for open-shell molecules. For open-shell reaction energies, OMP3 exhibits a better performance than MP3 and CCSD as in case of barrier heights and radical stabilization energies. As discussed in previous studies, the OMP3 method is several times faster than CCSD in energy computations. Further, in analytic gradient computations for the CCSD method one needs to solve λ-amplitude equations, however for OMP3 one does not since λ(ab)(ij(1))=t(ij)(ab(1)) and λ(ab)(ij(2))=t(ij)(ab(2)). Additionally, one needs to solve orbital Z-vector equations for CCSD, but for OMP3 orbital response contributions are zero owing to the stationary property of OMP3. Overall, for analytic gradient computations the OMP3 method is several times less expensive than CCSD (roughly ~4-6 times). Considering the balance of computational cost and accuracy we conclude that the OMP3 method emerges as a very useful tool for the study of electronically challenging chemical systems.

Energy required to pinch a DNA plectoneme

NASA Astrophysics Data System (ADS)

Barde, Céline; Destainville, Nicolas; Manghi, Manoel

2018-03-01

DNA supercoiling plays an important role from a biological point of view. One of its consequences at the supramolecular level is the formation of DNA superhelices named plectonemes. Normally separated by a distance on the order of 10 nm, the two opposite double strands of a DNA plectoneme must be brought closer if a protein or protein complex implicated in genetic regulation is to be bound simultaneously to both strands, as if the plectoneme was locally pinched. We propose an analytic calculation of the energetic barrier, of elastic nature, required to bring closer the two loci situated on the opposed double strands. We examine how this energy barrier scales with the DNA supercoiling. For physically relevant values of elastic parameters and of supercoiling density, we show that the energy barrier is in the kBT range under physiological conditions, thus demonstrating that the limiting step to loci encounter is more likely the preceding plectoneme slithering bringing the two loci side by side.

Unique spin-polarized transmission effects in a QD ring structure

NASA Astrophysics Data System (ADS)

Hedin, Eric; Joe, Yong

2010-10-01

Spintronics is an emerging field in which the spin of the electron is used for switching purposes and to communicate information. In order to obtain spin-polarized electron transmission, the Zeeman effect is employed to produce spin-split energy states in quantum dots which are embedded in the arms of a mesoscopic Aharonov-Bohm (AB) ring heterostructure. The Zeeman splitting of the QD energy levels can be induced by a parallel magnetic field, or by a perpendicular field which also produces AB-effects. The combination of these effects on the transmission resonances of the structure is studied analytically and several parameter regimes are identified which produce a high degree of spin-polarized output. Contour and line plots of the weighted spin polarization as a function of electron energy and magnetic field are presented to visualize the degree of spin-polarization. Taking advantage of these unique parameter regimes shows the potential promise of such devices for producing spin-polarized currents.

A network approach to decentralized coordination of energy production-consumption grids.

PubMed

Omodei, Elisa; Arenas, Alex

2018-01-01

Energy grids are facing a relatively new paradigm consisting in the formation of local distributed energy sources and loads that can operate in parallel independently from the main power grid (usually called microgrids). One of the main challenges in microgrid-like networks management is that of self-adapting to the production and demands in a decentralized coordinated way. Here, we propose a stylized model that allows to analytically predict the coordination of the elements in the network, depending on the network topology. Surprisingly, almost global coordination is attained when users interact locally, with a small neighborhood, instead of the obvious but more costly all-to-all coordination. We compute analytically the optimal value of coordinated users in random homogeneous networks. The methodology proposed opens a new way of confronting the analysis of energy demand-side management in networked systems.

Time-resolved UV-excited microarray reader for fluorescence energy transfer (FRET) measurements

NASA Astrophysics Data System (ADS)

Orellana, Adelina; Hokkanen, Ari P.; Pastinen, Tomi; Takkinen, Kristina; Soderlund, Hans

2001-05-01

Analytical systems based on immunochemistry are largely used in medical diagnostics and in biotechnology. There is a significant pressure to develop the present assay formats to become easier to use, faster, and less reagent consuming. Further developments towards high density array--like multianalyte measurement systems would be valuable. To this aim we have studied the applicability of fluorescence resonance energy transfer and time-resolved fluorescence resonance energy transfer in immunoassays on microspots and in microwells. We have used engineered recombinant antibodies detecting the pentameric protein CRP as a model analyte system, and tested different assay formats. We describe also the construction of a time-resolved scanning epifluorometer with which we could measure the FRET interaction between the slow fluorescence decay from europium chelates and its energy transfer to the rapidly decaying fluorophore Cy5.

Analytic modified embedded atom potentials for HCP metals

NASA Astrophysics Data System (ADS)

Hu, Wangyu; Zhang, Bangwei; Huang, Baiyun; Gao, Fei; Bacon, David J.

2001-02-01

Analytic modified embedded atom method (AMEAM) type many-body potentials have been constructed for ten hcp metals: Be, Co, Hf, Mg, Re, Ru, Sc, Ti, Y and Zr. The potentials are parametrized using analytic functions and fitted to the cohesive energy, unrelaxed vacancy formation energy, five independent second-order elastic constants and two equilibrium conditions. Hence, each of the constructed potentials represents a stable hexagonal close-packed lattice with a particular non-ideal c/a ratio. In order to treat the metals with negative Cauchy pressure, a modified term has been added to the total energy. For all the metals considered, the hcp lattice is shown to be energetically most stable when compared with the fcc and bcc structure and the hcp lattice with ideal c/a. The activation energy for vacancy diffusion in these metals has been calculated. They agree well with experimental data available and those calculated by other authors for both monovacancy and divacancy mechanisms and the most possible diffusion paths are predicted. Stacking fault and surface energy have also been calculated and their values are lower than typical experimental data. Finally, the self-interstitial atom (SIA) formation energy and volume have been evaluated for eight possible sites. This calculation suggests that the basal split or crowdion is the most stable configuration for metals with a rather large deviation from the ideal c/a value and the non-basal dumbbell (C or S) is the most stable configuration for metals with c/a near ideal. The relationship between SIA formation energy and melting temperature roughly obeys a linear relation for most metals except Ru and Re.

Understanding Business Analytics

DTIC Science & Technology

2015-01-05

analytics have been used in organizations for a variety of reasons for quite some time; ranging from the simple (generating and understanding business analytics...process. understanding business analytics 3 How well these two components are orchestrated will determine the level of success an organization has in

Energy-Complexity Relations by Structural Complexity Methods

NASA Astrophysics Data System (ADS)

Ricca, Renzo L.

2011-09-01

In this paper we shall review some of the most recent developments and results on work on energy-complexity relations and, if time will allow it, we shall provide an analytical proof of eq. (3) below, a fundamental relation between energy and complexity established by numerical experiments.

Autonomous Energy Grids | Grid Modernization | NREL

Science.gov Websites

control themselves using advanced machine learning and simulation to create resilient, reliable, and affordable optimized energy systems. Current frameworks to monitor, control, and optimize large-scale energy of optimization theory, control theory, big data analytics, and complex system theory and modeling to

The MOOC and Learning Analytics Innovation Cycle (MOLAC): A Reflective Summary of Ongoing Research and Its Challenges

ERIC Educational Resources Information Center

Drachsler, H.; Kalz, M.

2016-01-01

The article deals with the interplay between learning analytics and massive open online courses (MOOCs) and provides a conceptual framework to situate ongoing research in the MOOC and learning analytics innovation cycle (MOLAC framework). The MOLAC framework is organized on three levels: On the micro-level, the data collection and analytics…

DOE Office of Scientific and Technical Information (OSTI.GOV)

King, A.G.

The Pacific Northwest Laboratory (PNL)/Analytical Chemistry Laboratory (ACL) and the Westinghouse Hanford Company (WHC)/Process Analytical Laboratory (PAL) provide analytical support services to various environmental restoration and waste management projects/programs at Hanford. In response to a US Department of Energy -- Richland Field Office (DOE-RL) audit, which questioned the comparability of analytical methods employed at each laboratory, the Sample Exchange/Exchange (SEE) program was initiated. The SEE Program is a selfassessment program designed to compare analytical methods of the PAL and ACL laboratories using sitespecific waste material. The SEE program is managed by a collaborative, the Quality Assurance Triad (Triad). Triad membershipmore » is made up of representatives from the WHC/PAL, PNL/ACL, and WHC Hanford Analytical Services Management (HASM) organizations. The Triad works together to design/evaluate/implement each phase of the SEE Program.« less

Light aircraft crash safety program

NASA Technical Reports Server (NTRS)

Thomson, R. G.; Hayduk, R. J.

1974-01-01

NASA is embarked upon research and development tasks aimed at providing the general aviation industry with a reliable crashworthy airframe design technology. The goals of the NASA program are: reliable analytical techniques for predicting the nonlinear behavior of structures; significant design improvements of airframes; and simulated full-scale crash test data. The analytical tools will include both simplified procedures for estimating energy absorption characteristics and more complex computer programs for analysis of general airframe structures under crash loading conditions. The analytical techniques being developed both in-house and under contract are described, and a comparison of some analytical predictions with experimental results is shown.

Theory of ITG turbulent saturation in stellarators: identifying mechanisms to reduce turbulent transport

DOE PAGES

Hegna, Chris C.; Terry, Paul W.; Faber, Ben J.

2018-02-01

A three-field fluid model that allows for general three-dimensional equilibrium geometry is developed to describe ion temperature gradient turbulent saturation processes in stellarators. The theory relies on the paradigm of nonlinear transfer of energy from unstable to damped modes at comparable wavelength as the dominant saturation mechanism. The unstable-to-damped mode interaction is enabled by a third mode that for dominant energy transfer channels primarily serves as a regulator of the nonlinear energy transfer rate. The identity of the third wave in the interaction defines different scenarios for turbulent saturation with the dominant scenario depending upon the properties of the 3Dmore » geometry. The nonlinear energy transfer physics is quantified by the product of a turbulent correlation lifetime and a geometric coupling coefficient. The turbulent correlation time is determined by a three-wave frequency mismatch, which at long wavelength can be calculated from the sum of the linear eigenfrequencies of the three modes. Larger turbulent correlation times denote larger levels of nonlinear energy transfer and hence smaller turbulent transport. The theory provides an analytic prediction for how 3D shaping can be tuned to lower turbulent transport through saturation processes.« less

Theory of ITG turbulent saturation in stellarators: identifying mechanisms to reduce turbulent transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hegna, Chris C.; Terry, Paul W.; Faber, Ben J.

A three-field fluid model that allows for general three-dimensional equilibrium geometry is developed to describe ion temperature gradient turbulent saturation processes in stellarators. The theory relies on the paradigm of nonlinear transfer of energy from unstable to damped modes at comparable wavelength as the dominant saturation mechanism. The unstable-to-damped mode interaction is enabled by a third mode that for dominant energy transfer channels primarily serves as a regulator of the nonlinear energy transfer rate. The identity of the third wave in the interaction defines different scenarios for turbulent saturation with the dominant scenario depending upon the properties of the 3Dmore » geometry. The nonlinear energy transfer physics is quantified by the product of a turbulent correlation lifetime and a geometric coupling coefficient. The turbulent correlation time is determined by a three-wave frequency mismatch, which at long wavelength can be calculated from the sum of the linear eigenfrequencies of the three modes. Larger turbulent correlation times denote larger levels of nonlinear energy transfer and hence smaller turbulent transport. The theory provides an analytic prediction for how 3D shaping can be tuned to lower turbulent transport through saturation processes.« less

Two degrees of freedom parallel linkageto track solarthermal platforms installed on ships

NASA Astrophysics Data System (ADS)

Visa, I.; Cotorcea, A.; Moldovan, M.; Neagoe, M.

2016-08-01

Transportation is responsible at global level for one third of the total energy consumption. Solutions to reduce conventional fuel consumption are under research, to improve the systems’ efficiency and to replace the current fossil fuels. There already are several applications, usually onsmall maritime vehicles, using photovoltaic systems to cover the electric energy demand on-board andto support the owners’ commitment towards sustainability. In most cases, these systems are fixed, parallely aligned with the deck; thus, the amount of solar energy received is heavily reduced (down to 50%) as compared to the available irradiance. Large scale, feasible applications require to maximize the energy output of the solar convertors implemented on ships; using solar tracking systems is an obvious path, allowing a gain up to 35...40% in the output energy, as compared to fixed systems. Spatial limitations, continuous movement of the ship and harsh navigation condition are the main barriers in implementation. This paper proposes a solar tracking system with two degrees of freedom, for a solar thermal platform, based on a parallel linkage with sphericaljoints, considered as Multibody System. The analytical model for mobile platform position, pressure angles and a numerical example are given in the paper.

Determination of selenium in biological samples with an energy-dispersive X-ray fluorescence spectrometer.

PubMed

Li, Xiaoli; Yu, Zhaoshui

2016-05-01

Selenium is both a nutrient and a toxin. Selenium-especially organic selenium-is a core component of human nutrition. Thus, it is very important to measure selenium in biological samples. The limited sensitivity of conventional XRF hampers its widespread use in biological samples. Here, we describe the use of high-energy (100kV, 600W) linearly polarized beam energy-dispersive X-Ray fluorescence spectroscopy (EDXRF) in tandem with a three-dimensional optics design to determine 0.1-5.1μgg(-1) levels of selenium in biological samples. The effects of various experimental parameters such as applied voltage, acquisition time, secondary target and various filters were thoroughly investigated. The detection limit of selenium in biological samples via high-energy (100kV, 600W) linearly polarized beam energy-dispersive X-ray fluorescence spectroscopy was decreased by one order of magnitude versus conventional XRF (Paltridge et al., 2012) and found to be 0.1μg/g. To the best of our knowledge, this is the first report to describe EDXRF measurements of Se in biological samples with important implications for the nutrition and analytical chemistry communities. Copyright © 2016 Elsevier Ltd. All rights reserved.

MO-F-16A-02: Simulation of a Medical Linear Accelerator for Teaching Purposes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carlone, M; Lamey, M; Anderson, R

Purpose: Detailed functioning of linear accelerator physics is well known. Less well developed is the basic understanding of how the adjustment of the linear accelerator's electrical components affects the resulting radiation beam. Other than the text by Karzmark, there is very little literature devoted to the practical understanding of linear accelerator functionality targeted at the radiotherapy clinic level. The purpose of this work is to describe a simulation environment for medical linear accelerators with the purpose of teaching linear accelerator physics. Methods: Varian type lineacs were simulated. Klystron saturation and peak output were modelled analytically. The energy gain of anmore » electron beam was modelled using load line expressions. The bending magnet was assumed to be a perfect solenoid whose pass through energy varied linearly with solenoid current. The dose rate calculated at depth in water was assumed to be a simple function of the target's beam current. The flattening filter was modelled as an attenuator with conical shape, and the time-averaged dose rate at a depth in water was determined by calculating kerma. Results: Fifteen analytical models were combined into a single model called SIMAC. Performance was verified systematically by adjusting typical linac control parameters. Increasing klystron pulse voltage increased dose rate to a peak, which then decreased as the beam energy was further increased due to the fixed pass through energy of the bending magnet. Increasing accelerator beam current leads to a higher dose per pulse. However, the energy of the electron beam decreases due to beam loading and so the dose rate eventually maximizes and the decreases as beam current was further increased. Conclusion: SIMAC can realistically simulate the functionality of a linear accelerator. It is expected to have value as a teaching tool for both medical physicists and linear accelerator service personnel.« less

Energy-Systems Economic Analysis

NASA Technical Reports Server (NTRS)

Doane, J.; Slonski, M. L.; Borden, C. S.

1982-01-01

Energy Systems Economic Analysis (ESEA) program is flexible analytical tool for rank ordering of alternative energy systems. Basic ESEA approach derives an estimate of those costs incurred as result of purchasing, installing and operating an energy system. These costs, suitably aggregated into yearly costs over lifetime of system, are divided by expected yearly energy output to determine busbar energy costs. ESEA, developed in 1979, is written in FORTRAN IV for batch execution.

Parametric resonance energy exchange and induction phenomenon in a one-dimensional nonlinear oscillator chain

NASA Astrophysics Data System (ADS)

Yoshimura, K.

2000-11-01

We study analytically the induction phenomenon in the Fermi-Pasta-Ulam β oscillator chain under initial conditions consisting of single mode excitation. Our study is based on the analytical computation of the largest characteristic exponent of an approximate version of the variational equation. The main results can be summarized as follows: (1) the energy density ɛ scaling of the induction time T is given by T~ɛ-1, and T becomes smaller for higher-frequency mode excitation; (2) there is a threshold energy density ɛc such that the induction time diverges when ɛ<ɛc=π2/6βN2, where N is the system size and β the nonlinearity parameter, and this expression for ɛc is correct in the limit N-->∞ (3) the threshold ɛc vanishes as ɛc~N-2 in the limit N-->∞ (4) the threshold ɛc does not depend on the mode number k that is excited in the initial condition; (5) the two modes k+/-m have the largest exponential growth rate, and m increases with increasing ɛ as m/N=3βɛ/π. The above analytical results are thoroughly verified in numerical experiments. Moreover, we discuss the energy exchange process after the induction period in some energy density regimes, based on the numerical results.

Empirical Approach for Determining Axial Strength of Circular Concrete Filled Steel Tubular Columns

NASA Astrophysics Data System (ADS)

Jayalekshmi, S.; Jegadesh, J. S. Sankar; Goel, Abhishek

2018-06-01

The concrete filled steel tubular (CFST) columns are highly regarded in recent years as an interesting option in the construction field by designers and structural engineers, due to their exquisite structural performance, with enhanced load bearing capacity and energy absorption capacity. This study presents a new approach to simulate the capacity of circular CFST columns under axial loading condition, using a large database of experimental results by applying artificial neural network (ANN). A well trained network is established and is used to simulate the axial capacity of CFST columns. The validation and testing of the ANN is carried out. The current study is focused on proposing a simplified equation that can predict the ultimate strength of the axially loaded columns with high level of accuracy. The predicted results are compared with five existing analytical models which estimate the strength of the CFST column. The ANN-based equation has good prediction with experimental data, when compared with the analytical models.

Volatile Organic Silicon Compounds in Biogases: Development of Sampling and Analytical Methods for Total Silicon Quantification by ICP-OES

PubMed Central

Julien, Jennifer; Dumont, Nathalie; Lebouil, David; Germain, Patrick

2014-01-01

Current waste management policies favor biogases (digester gases (DGs) and landfill gases (LFGs)) valorization as it becomes a way for energy politics. However, volatile organic silicon compounds (VOSiCs) contained into DGs/LFGs severely damage combustion engines and endanger the conversion into electricity by power plants, resulting in a high purification level requirement. Assessing treatment efficiency is still difficult. No consensus has been reached to provide a standardized sampling and quantification of VOSiCs into gases because of their diversity, their physicochemical properties, and the omnipresence of silicon in analytical chains. Usually, samplings are done by adsorption or absorption and quantification made by gas chromatography-mass spectrometry (GC-MS) or inductively coupled plasma-optical emission spectrometry (ICP-OES). In this objective, this paper presents and discusses the optimization of a patented method consisting in VOSiCs sampling by absorption of 100% ethanol and quantification of total Si by ICP-OES. PMID:25379538

Multiplexed operation of a micromachined ultrasonic droplet ejector array.

PubMed

Forbes, Thomas P; Degertekin, F Levent; Fedorov, Andrei G

2007-10-01

A dual-sample ultrasonic droplet ejector array is developed for use as a soft-ionization ion source for multiplexed mass spectrometry (MS). Such a multiplexed ion source aims to reduce MS analysis time for multiple analyte streams, as well as allow for the synchronized ejection of the sample(s) and an internal standard for quantitative results and mass calibration. Multiplexing is achieved at the device level by division of the fluid reservoir and separating the active electrodes of the piezoelectric transducer for isolated application of ultrasonic wave energy to each domain. The transducer is mechanically shaped to further reduce the acoustical crosstalk between the domains. Device design is performed using finite-element analysis simulations and supported by experimental characterization. Isolated ejection of approximately 5 microm diameter water droplets from individual domains in the micromachined droplet ejector array at around 1 MHz frequency is demonstrated by experiments. The proof-of-concept demonstration using a dual-sample device also shows potential for multiplexing with larger numbers of analytes.

Multiplexed operation of a micromachined ultrasonic droplet ejector array

DOE Office of Scientific and Technical Information (OSTI.GOV)

Forbes, Thomas P.; Degertekin, F. Levent; Fedorov, Andrei G.

2007-10-15

A dual-sample ultrasonic droplet ejector array is developed for use as a soft-ionization ion source for multiplexed mass spectrometry (MS). Such a multiplexed ion source aims to reduce MS analysis time for multiple analyte streams, as well as allow for the synchronized ejection of the sample(s) and an internal standard for quantitative results and mass calibration. Multiplexing is achieved at the device level by division of the fluid reservoir and separating the active electrodes of the piezoelectric transducer for isolated application of ultrasonic wave energy to each domain. The transducer is mechanically shaped to further reduce the acoustical crosstalk betweenmore » the domains. Device design is performed using finite-element analysis simulations and supported by experimental characterization. Isolated ejection of {approx}5 {mu}m diameter water droplets from individual domains in the micromachined droplet ejector array at around 1 MHz frequency is demonstrated by experiments. The proof-of-concept demonstration using a dual-sample device also shows potential for multiplexing with larger numbers of analytes.« less

Identification of heavy metal origins related to chemical and morphological soil properties using several non-destructive X-ray analytical methods.

PubMed

Akbulut, Songul; Grieken, Renevan; Kılıc, Mehmet A; Cevik, Ugur; Rotondo, Giuliana G

2013-03-01

Soils are complex mixtures of organic, inorganic materials, and metal compounds from anthropogenic sources. In order to identify the pollution sources, their magnitude and development, several X-ray analytical methods were applied in this study. The concentrations of 16 elements were determined in all the soil samples using energy dispersive X-ray fluorescence spectrometry. Soils of unknown origin were observed by scanning electron microscopy equipped with a Si(Li) X-ray detector using Monte Carlo simulation approach. The mineralogical analyses were carried out using X-ray diffraction spectrometry. Due to the correlations between heavy metals and oxide compounds, the samples were analyzed also by electron probe microanalyzer (EPMA) in order to have information about their oxide contents. On the other hand, soil pH and salinity levels were identified owing to their influence between heavy metal and soil-surface chemistry. Moreover, the geoaccumulation index (I (geo)) enables the assessment of contamination by comparing current and pre-industrial concentrations.

Volatile organic silicon compounds in biogases: development of sampling and analytical methods for total silicon quantification by ICP-OES.

PubMed

Chottier, Claire; Chatain, Vincent; Julien, Jennifer; Dumont, Nathalie; Lebouil, David; Germain, Patrick

2014-01-01

Current waste management policies favor biogases (digester gases (DGs) and landfill gases (LFGs)) valorization as it becomes a way for energy politics. However, volatile organic silicon compounds (VOSiCs) contained into DGs/LFGs severely damage combustion engines and endanger the conversion into electricity by power plants, resulting in a high purification level requirement. Assessing treatment efficiency is still difficult. No consensus has been reached to provide a standardized sampling and quantification of VOSiCs into gases because of their diversity, their physicochemical properties, and the omnipresence of silicon in analytical chains. Usually, samplings are done by adsorption or absorption and quantification made by gas chromatography-mass spectrometry (GC-MS) or inductively coupled plasma-optical emission spectrometry (ICP-OES). In this objective, this paper presents and discusses the optimization of a patented method consisting in VOSiCs sampling by absorption of 100% ethanol and quantification of total Si by ICP-OES.

Empirical Approach for Determining Axial Strength of Circular Concrete Filled Steel Tubular Columns

NASA Astrophysics Data System (ADS)

Jayalekshmi, S.; Jegadesh, J. S. Sankar; Goel, Abhishek

2018-03-01

The concrete filled steel tubular (CFST) columns are highly regarded in recent years as an interesting option in the construction field by designers and structural engineers, due to their exquisite structural performance, with enhanced load bearing capacity and energy absorption capacity. This study presents a new approach to simulate the capacity of circular CFST columns under axial loading condition, using a large database of experimental results by applying artificial neural network (ANN). A well trained network is established and is used to simulate the axial capacity of CFST columns. The validation and testing of the ANN is carried out. The current study is focused on proposing a simplified equation that can predict the ultimate strength of the axially loaded columns with high level of accuracy. The predicted results are compared with five existing analytical models which estimate the strength of the CFST column. The ANN-based equation has good prediction with experimental data, when compared with the analytical models.

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bozkaya, Uğur, E-mail: ugur.bozkaya@atauni.edu.tr

General analytic gradient expressions (with the frozen-core approximation) are presented for density-fitted post-HF methods. An efficient implementation of frozen-core analytic gradients for the second-order Møller–Plesset perturbation theory (MP2) with the density-fitting (DF) approximation (applying to both reference and correlation energies), which is denoted as DF-MP2, is reported. The DF-MP2 method is applied to a set of alkanes, conjugated dienes, and noncovalent interaction complexes to compare the computational cost of single point analytic gradients with MP2 with the resolution of the identity approach (RI-MP2) [F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997); R. A. Distasio, R. P. Steele,more » Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007)]. In the RI-MP2 method, the DF approach is used only for the correlation energy. Our results demonstrate that the DF-MP2 method substantially accelerate the RI-MP2 method for analytic gradient computations due to the reduced input/output (I/O) time. Because in the DF-MP2 method the DF approach is used for both reference and correlation energies, the storage of 4-index electron repulsion integrals (ERIs) are avoided, 3-index ERI tensors are employed instead. Further, as in case of integrals, our gradient equation is completely avoid construction or storage of the 4-index two-particle density matrix (TPDM), instead we use 2- and 3-index TPDMs. Hence, the I/O bottleneck of a gradient computation is significantly overcome. Therefore, the cost of the generalized-Fock matrix (GFM), TPDM, solution of Z-vector equations, the back transformation of TPDM, and integral derivatives are substantially reduced when the DF approach is used for the entire energy expression. Further application results show that the DF approach introduce negligible errors for closed-shell reaction energies and equilibrium bond lengths.« less

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

NASA Astrophysics Data System (ADS)

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

2016-01-01

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

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

PubMed Central

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

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-09-01

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

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

PubMed

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

2016-09-07

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.

Nonlinear Longitudinal Mode Instability in Liquid Propellant Rocket Engine Preburners

NASA Technical Reports Server (NTRS)

Sims, J. D. (Technical Monitor); Flandro, Gary A.; Majdalani, Joseph; Sims, Joseph D.

2004-01-01

Nonlinear pressure oscillations have been observed in liquid propellant rocket instability preburner devices. Unlike the familiar transverse mode instabilities that characterize primary combustion chambers, these oscillations appear as longitudinal gas motions with frequencies that are typical of the chamber axial acoustic modes. In several respects, the phenomenon is similar to longitudinal mode combustion instability appearing in low-smoke solid propellant motors. An important feature is evidence of steep-fronted wave motions with very high amplitude. Clearly, gas motions of this type threaten the mechanical integrity of associated engine components and create unacceptably high vibration levels. This paper focuses on development of the analytical tools needed to predict, diagnose, and correct instabilities of this type. For this purpose, mechanisms that lead to steep-fronted, high-amplitude pressure waves are described in detail. It is shown that such gas motions are the outcome of the natural steepening process in which initially low amplitude standing acoustic waves grow into shock-like disturbances. The energy source that promotes this behavior is a combination of unsteady combustion energy release and interactions with the quasi-steady mean chamber flow. Since shock waves characterize the gas motions, detonation-like mechanisms may well control the unsteady combustion processes. When the energy gains exceed the losses (represented mainly by nozzle and viscous damping), the waves can rapidly grow to a finite amplitude limit cycle. Analytical tools are described that allow the prediction of the limit cycle amplitude and show the dependence of this wave amplitude on the system geometry and other design parameters. This information can be used to guide corrective procedures that mitigate or eliminate the oscillations.

A genetic algorithm-based job scheduling model for big data analytics.

PubMed

Lu, Qinghua; Li, Shanshan; Zhang, Weishan; Zhang, Lei

Big data analytics (BDA) applications are a new category of software applications that process large amounts of data using scalable parallel processing infrastructure to obtain hidden value. Hadoop is the most mature open-source big data analytics framework, which implements the MapReduce programming model to process big data with MapReduce jobs. Big data analytics jobs are often continuous and not mutually separated. The existing work mainly focuses on executing jobs in sequence, which are often inefficient and consume high energy. In this paper, we propose a genetic algorithm-based job scheduling model for big data analytics applications to improve the efficiency of big data analytics. To implement the job scheduling model, we leverage an estimation module to predict the performance of clusters when executing analytics jobs. We have evaluated the proposed job scheduling model in terms of feasibility and accuracy.

Sensitivity of echo enabled harmonic generation to sinusoidal electron beam energy structure

DOE PAGES

Hemsing, E.; Garcia, B.; Huang, Z.; ...

2017-06-19

Here, we analytically examine the bunching factor spectrum of a relativistic electron beam with sinusoidal energy structure that then undergoes an echo-enabled harmonic generation (EEHG) transformation to produce high harmonics. The performance is found to be described primarily by a simple scaling parameter. The dependence of the bunching amplitude on fluctuations of critical parameters is derived analytically, and compared with simulations. Where applicable, EEHG is also compared with high gain harmonic generation (HGHG) and we find that EEHG is generally less sensitive to several types of energy structure. In the presence of intermediate frequency modulations like those produced by themore » microbunching instability, EEHG has a substantially narrower intrinsic bunching pedestal.« less

Development of a Novel Method for in vivo Determination of Activation Energy of Glucose Transport Across S. cerevisiae Cellular Membranes. A Biosensor-like Approach

PubMed Central

Kormes, Diego J.; Cortón, Eduardo

2009-01-01

Whereas biosensors have been usually proposed as analytical tools, used to investigate the surrounding media pursuing an analytical answer, we have used a biosensor-like device to characterize the microbial cells immobilized on it. We have studied the kinetics of transport and degradation of glucose at different concentrations and temperatures. When glucose concentrations of 15 and 1.5 mM were assayed, calculated activation energies were 25.2 and 18.4 kcal mol−1, respectively, in good agreement with previously published data. The opportunity and convenience of using Arrhenius plots to estimate the activation energy in metabolic-related processes is also discussed. PMID:22573975

Solar Energy Innovation Network | Solar Research | NREL

Science.gov Websites

Coordinated Control Algorithms for Distributed Battery Energy Storage Systems to Provide Grid Support Services local governments, nonprofits, innovative companies, and system operators-with analytical support from a Affordability of Renewable Energy through Options Analysis and Systems Design (or "Options Analysis"

Energy demand analytics using coupled technological and economic models

EPA Science Inventory

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

An Analytical Approach to Obtaining JWL Parameters from Cylinder Tests

NASA Astrophysics Data System (ADS)

Sutton, Ben; Ferguson, James

2015-06-01

An analytical method for determining parameters for the JWL equation of state (EoS) from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated parameters and pressure-volume (p-V) curves agree with those produced by hydro-code modelling. The calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-V curve. The calculated and model energies are 8.64 GPa and 8.76 GPa respectively.

Current fluctuations in quantum absorption refrigerators

NASA Astrophysics Data System (ADS)

Segal, Dvira

2018-05-01

Absorption refrigerators transfer thermal energy from a cold bath to a hot bath without input power by utilizing heat from an additional "work" reservoir. Particularly interesting is a three-level design for a quantum absorption refrigerator, which can be optimized to reach the maximal (Carnot) cooling efficiency. Previous studies of three-level chillers focused on the behavior of the averaged cooling current. Here, we go beyond that and study the full counting statistics of heat exchange in a three-level chiller model. We explain how to obtain the complete cumulant generating function of the refrigerator in a steady state, then derive a partial cumulant generating function, which yields closed-form expressions for both the averaged cooling current and its noise. Our analytical results and simulations are beneficial for the design of nanoscale engines and cooling systems far from equilibrium, with their performance optimized according to different criteria, efficiency, power, fluctuations, and dissipation.

Quantum heating as an alternative of reheating

NASA Astrophysics Data System (ADS)

Akhmedov, Emil T.; Bascone, Francesco

2018-02-01

To model a realistic situation for the beginning we consider massive real scalar ϕ4 theory in a (1 +1 )-dimensional asymptotically static Minkowski spacetime with an intermediate stage of expansion. To have an analytic headway we assume that scalars have a big mass. At past and future infinities of the background we have flat Minkowski regions which are joint by the inflationary expansion region. We use the tree-level Keldysh propagator in the theory in question to calculate the expectation value of the stress-energy tensor which is, thus, due to the excitations of the zero-point fluctuations. Then we show that even for large mass, if the de Sitter expansion stage is long enough, the quantum loop corrections to the expectation value of the stress-energy tensor are not negligible in comparison with the tree-level contribution. That is revealed itself via the excitation of the higher-point fluctuations of the exact modes: during the expansion stage a nonzero particle number density for the exact modes is generated. This density is not Planckian and serves as a quench which leads to a thermalization in the out Minkowski stage.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buttner, William; Rivkin, Carl; Burgess, Robert

The United Nations Global Technical Regulation (GTR) Number 13 (Global Technical Regulation on Hydrogen and Fuel Cell Vehicles) is the defining document regulating safety requirements in hydrogen vehicles, and in particular fuel cell electric vehicles (FCEV). GTR Number 13 has been formally implemented and will serve as the basis for the national regulatory standards for FCEV safety in North America (Canada, United States), Japan, Korea, and the European Union. The GTR defines safety requirement for these vehicles, including specifications on the allowable hydrogen levels in vehicle enclosures during in-use and post-crash conditions and on the allowable hydrogen emissions levels inmore » vehicle exhaust during certain modes of normal operation. However, in order to be incorporated into national regulations, that is, in order to be binding, methods to verify compliance to the specific requirements must exist. In a collaborative program, the Sensor Laboratories at the National Renewable Energy Laboratory in the United States and the Joint Research Centre, Institute for Energy and Transport in the Netherlands have been evaluating and developing analytical methods that can be used to verify compliance to the hydrogen release requirement as specified in the GTR.« less

Anomalous Nernst and thermal Hall effects in tilted Weyl semimetals

NASA Astrophysics Data System (ADS)

Ferreiros, Yago; Zyuzin, A. A.; Bardarson, Jens H.

2017-09-01

We study the anomalous Nernst and thermal Hall effects in a linearized low-energy model of a tilted Weyl semimetal, with two Weyl nodes separated in momentum space. For inversion symmetric tilt, we give analytic expressions in two opposite limits: For a small tilt, corresponding to a type-I Weyl semimetal, the Nernst conductivity is finite and independent of the Fermi level; for a large tilt, corresponding to a type-II Weyl semimetal, it acquires a contribution depending logarithmically on the Fermi energy. This result is in a sharp contrast to the nontilted case, where the Nernst response is known to be zero in the linear model. The thermal Hall conductivity similarly acquires Fermi surface contributions, which add to the Fermi level-independent, zero-tilt result, and is suppressed as one over the tilt parameter at half filling in the type-II phase. In the case of inversion-breaking tilt, with the tilting vector of equal modulus in the two Weyl cones, all Fermi surface contributions to both anomalous responses cancel out, resulting in zero Nernst conductivity. We discuss two possible experimental setups, representing open and closed thermoelectric circuits.

Cyclotron transitions of bound ions

NASA Astrophysics Data System (ADS)

Bezchastnov, Victor G.; Pavlov, George G.

2017-06-01

A charged particle in a magnetic field possesses discrete energy levels associated with particle rotation around the field lines. The radiative transitions between these levels are the well-known cyclotron transitions. We show that a bound complex of particles with a nonzero net charge displays analogous transitions between the states of confined motion of the entire complex in the field. The latter bound-ion cyclotron transitions are affected by a coupling between the collective and internal motions of the complex and, as a result, differ from the transitions of a "reference" bare ion with the same mass and charge. We analyze the cyclotron transitions for complex ions by including the coupling within a rigorous quantum approach. Particular attention is paid to comparison of the transition energies and oscillator strengths to those of the bare ion. Selection rules based on integrals of collective motion are derived for the bound-ion cyclotron transitions analytically, and the perturbation and coupled-channel approaches are developed to study the transitions quantitatively. Representative examples are considered and discussed for positive and negative atomic and cluster ions.

Dendritic cell immunotherapy followed by cART interruption during HIV-1 infection induces plasma protein markers of cellular immunity and neutrophil recruitment.

PubMed

van den Ham, Henk-Jan; Cooper, Jason D; Tomasik, Jakub; Bahn, Sabine; Aerts, Joeri L; Osterhaus, Albert D M E; Gruters, Rob A; Andeweg, Arno C

2018-01-01

To characterize the host response to dendritic cell-based immunotherapy and subsequent combined antiretroviral therapy (cART) interruption in HIV-1-infected individuals at the plasma protein level. An autologous dendritic cell (DC) therapeutic vaccine was administered to HIV-infected individuals, stable on cART. The effect of vaccination was evaluated at the plasma protein level during the period preceding cART interruption, during analytical therapy interruption and at viral reactivation. Healthy controls and post-exposure prophylactically treated healthy individuals were included as controls. Plasma marker ('analyte') levels including cytokines, chemokines, growth factors, and hormones were measured in trial participants and control plasma samples using a multiplex immunoassay. Analyte levels were analysed using principle component analysis, cluster analysis and limma. Blood neutrophil counts were analysed using linear regression. Plasma analyte levels of HIV-infected individuals are markedly different from those of healthy controls and HIV-negative individuals receiving post-exposure prophylaxis. Viral reactivation following cART interruption also affects multiple analytes, but cART interruption itself only has only a minor effect. We find that Thyroxine-Binding Globulin (TBG) levels and late-stage neutrophil numbers correlate with the time off cART after DC vaccination. Furthermore, analysis shows that cART alters several regulators of blood glucose levels, including C-peptide, chromogranin-A and leptin. HIV reactivation is associated with the upregulation of CXCR3 ligands. Chronic HIV infection leads to a change in multiple plasma analyte levels, as does virus reactivation after cART interruption. Furthermore, we find evidence for the involvement of TBG and neutrophils in the response to DC-vaccination in the setting of HIV-infection.

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.

PubMed

Liu, Jie; Liang, WanZhen

2013-01-14

This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] 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.

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ndong, Mamadou; Lauvergnat, David; Nauts, André

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 themore » 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.« less

Effects of perturbations and radial profiles on ignition of inertial confinement fusion hotspots

NASA Astrophysics Data System (ADS)

Taylor, S.; Chittenden, J. P.

2014-06-01

Perturbations of inertial confinement fusion hotspots from spherical symmetry cause an increase in the implosion velocity required for ignition, as investigated analytically by [R. Kishony and D. Shvarts, Phys. Plasmas 8, 4925 (2001)] and in numerical studies by many authors. In this paper, we analyse the mechanisms behind this effect by comparing fully 3D fluid simulations of National Ignition Facility targets to a novel analytic model of the thermal energy balance of the hotspot. The analytic model takes into account the radial variation of the state variables within the hotspot and provides an accurate relationship between the hotspot's 0D parameters (ρc, Tc, R , uR, and q) and its heating and cooling rates. The dominant effect of perturbations appears to be an increase in the inflow velocity at the hotspot's surface due to transverse flow of material between perturbation structures, causing premature thermalisation of kinetic energy before the hotspot is fully compressed. In hotspots with a broad perturbation spectrum, thermalisation of energy is inhibited by nonradial motion introduced by mode-mode interaction, reducing the yield further.

Optimal Regulation of Virtual Power Plants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dall Anese, Emiliano; Guggilam, Swaroop S.; Simonetto, Andrea

This paper develops a real-time algorithmic framework for aggregations of distributed energy resources (DERs) in distribution networks to provide regulation services in response to transmission-level requests. Leveraging online primal-dual-type methods for time-varying optimization problems and suitable linearizations of the nonlinear AC power-flow equations, we believe this work establishes the system-theoretic foundation to realize the vision of distribution-level virtual power plants. The optimization framework controls the output powers of dispatchable DERs such that, in aggregate, they respond to automatic-generation-control and/or regulation-services commands. This is achieved while concurrently regulating voltages within the feeder and maximizing customers' and utility's performance objectives. Convergence andmore » tracking capabilities are analytically established under suitable modeling assumptions. Simulations are provided to validate the proposed approach.« less

Validation of the enthalpy method by means of analytical solution

NASA Astrophysics Data System (ADS)

Kleiner, Thomas; Rückamp, Martin; Bondzio, Johannes; Humbert, Angelika

2014-05-01

Numerical simulations moved in the recent year(s) from describing the cold-temperate transition surface (CTS) towards an enthalpy description, which allows avoiding incorporating a singular surface inside the model (Aschwanden et al., 2012). In Enthalpy methods the CTS is represented as a level set of the enthalpy state variable. This method has several numerical and practical advantages (e.g. representation of the full energy by one scalar field, no restriction to topology and shape of the CTS). The proposed method is rather new in glaciology and to our knowledge not verified and validated against analytical solutions. Unfortunately we are still lacking analytical solutions for sufficiently complex thermo-mechanically coupled polythermal ice flow. However, we present two experiments to test the implementation of the enthalpy equation and corresponding boundary conditions. The first experiment tests particularly the functionality of the boundary condition scheme and the corresponding basal melt rate calculation. Dependent on the different thermal situations that occur at the base, the numerical code may have to switch to another boundary type (from Neuman to Dirichlet or vice versa). The main idea of this set-up is to test the reversibility during transients. A former cold ice body that run through a warmer period with an associated built up of a liquid water layer at the base must be able to return to its initial steady state. Since we impose several assumptions on the experiment design analytical solutions can be formulated for different quantities during distinct stages of the simulation. The second experiment tests the positioning of the internal CTS in a parallel-sided polythermal slab. We compare our simulation results to the analytical solution proposed by Greve and Blatter (2009). Results from three different ice flow-models (COMIce, ISSM, TIMFD3) are presented.

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…

A cobalt oxyhydroxide-modified upconversion nanosystem for sensitive fluorescence sensing of ascorbic acid in human plasma

NASA Astrophysics Data System (ADS)

Cen, Yao; Tang, Jun; Kong, Xiang-Juan; Wu, Shuang; Yuan, Jing; Yu, Ru-Qin; Chu, Xia

2015-08-01

Ascorbic acid (AA), a potent antioxidant readily scavenging reactive species, is a crucial micronutrient involved in many biochemical processes. Here, we have developed a cobalt oxyhydroxide (CoOOH)-modified upconversion nanosystem for fluorescence sensing of AA activity in human plasma. The nanosystem consists of upconversion nanoparticles (UCNPs) NaYF4:30% Yb,0.5% Tm@NaYF4, which serve as energy donors, and CoOOH nanoflakes formed on the surface of UCNPs, which act as efficient energy acceptors. The fluorescence resonance energy transfer (FRET) process from the UCNPs to the absorbance of the CoOOH nanoflakes occurs in the nanosystem. The AA-mediated specific redox reaction reduces CoOOH into Co2+, leading to the inhibition of FRET, and resulting in the recovery of upconversion emission spectra. On the basis of these features, the nanosystem can be used for sensing AA activity with sensitivity and selectivity. Moreover, due to the minimizing background interference provided by UCNPs, the nanosystem has been applied to monitoring AA levels in human plasma sample with satisfactory results. The proposed approach may potentially provide an analytical platform for research and clinical diagnosis of AA related diseases.Ascorbic acid (AA), a potent antioxidant readily scavenging reactive species, is a crucial micronutrient involved in many biochemical processes. Here, we have developed a cobalt oxyhydroxide (CoOOH)-modified upconversion nanosystem for fluorescence sensing of AA activity in human plasma. The nanosystem consists of upconversion nanoparticles (UCNPs) NaYF4:30% Yb,0.5% Tm@NaYF4, which serve as energy donors, and CoOOH nanoflakes formed on the surface of UCNPs, which act as efficient energy acceptors. The fluorescence resonance energy transfer (FRET) process from the UCNPs to the absorbance of the CoOOH nanoflakes occurs in the nanosystem. The AA-mediated specific redox reaction reduces CoOOH into Co2+, leading to the inhibition of FRET, and resulting in the recovery of upconversion emission spectra. On the basis of these features, the nanosystem can be used for sensing AA activity with sensitivity and selectivity. Moreover, due to the minimizing background interference provided by UCNPs, the nanosystem has been applied to monitoring AA levels in human plasma sample with satisfactory results. The proposed approach may potentially provide an analytical platform for research and clinical diagnosis of AA related diseases. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03588k

Normal Theory Two-Stage ML Estimator When Data Are Missing at the Item Level

PubMed Central

Savalei, Victoria; Rhemtulla, Mijke

2017-01-01

In many modeling contexts, the variables in the model are linear composites of the raw items measured for each participant; for instance, regression and path analysis models rely on scale scores, and structural equation models often use parcels as indicators of latent constructs. Currently, no analytic estimation method exists to appropriately handle missing data at the item level. Item-level multiple imputation (MI), however, can handle such missing data straightforwardly. In this article, we develop an analytic approach for dealing with item-level missing data—that is, one that obtains a unique set of parameter estimates directly from the incomplete data set and does not require imputations. The proposed approach is a variant of the two-stage maximum likelihood (TSML) methodology, and it is the analytic equivalent of item-level MI. We compare the new TSML approach to three existing alternatives for handling item-level missing data: scale-level full information maximum likelihood, available-case maximum likelihood, and item-level MI. We find that the TSML approach is the best analytic approach, and its performance is similar to item-level MI. We recommend its implementation in popular software and its further study. PMID:29276371

Normal Theory Two-Stage ML Estimator When Data Are Missing at the Item Level.

PubMed

Savalei, Victoria; Rhemtulla, Mijke

2017-08-01

In many modeling contexts, the variables in the model are linear composites of the raw items measured for each participant; for instance, regression and path analysis models rely on scale scores, and structural equation models often use parcels as indicators of latent constructs. Currently, no analytic estimation method exists to appropriately handle missing data at the item level. Item-level multiple imputation (MI), however, can handle such missing data straightforwardly. In this article, we develop an analytic approach for dealing with item-level missing data-that is, one that obtains a unique set of parameter estimates directly from the incomplete data set and does not require imputations. The proposed approach is a variant of the two-stage maximum likelihood (TSML) methodology, and it is the analytic equivalent of item-level MI. We compare the new TSML approach to three existing alternatives for handling item-level missing data: scale-level full information maximum likelihood, available-case maximum likelihood, and item-level MI. We find that the TSML approach is the best analytic approach, and its performance is similar to item-level MI. We recommend its implementation in popular software and its further study.

An approach to estimate spatial distribution of analyte within cells using spectrally-resolved fluorescence microscopy.

PubMed

Sharma, Dharmendar Kumar; Irfanullah, Mir; Basu, Santanu Kumar; Madhu, Sheri; De, Suman; Jadhav, Sameer; Ravikanth, Mangalampalli; Chowdhury, Arindam

2017-01-18

While fluorescence microscopy has become an essential tool amongst chemists and biologists for the detection of various analyte within cellular environments, non-uniform spatial distribution of sensors within cells often restricts extraction of reliable information on relative abundance of analytes in different subcellular regions. As an alternative to existing sensing methodologies such as ratiometric or FRET imaging, where relative proportion of analyte with respect to the sensor can be obtained within cells, we propose a methodology using spectrally-resolved fluorescence microscopy, via which both the relative abundance of sensor as well as their relative proportion with respect to the analyte can be simultaneously extracted for local subcellular regions. This method is exemplified using a BODIPY sensor, capable of detecting mercury ions within cellular environments, characterized by spectral blue-shift and concurrent enhancement of emission intensity. Spectral emission envelopes collected from sub-microscopic regions allowed us to compare the shift in transition energies as well as integrated emission intensities within various intracellular regions. Construction of a 2D scatter plot using spectral shifts and emission intensities, which depend on the relative amount of analyte with respect to sensor and the approximate local amounts of the probe, respectively, enabled qualitative extraction of relative abundance of analyte in various local regions within a single cell as well as amongst different cells. Although the comparisons remain semi-quantitative, this approach involving analysis of multiple spectral parameters opens up an alternative way to extract spatial distribution of analyte in heterogeneous systems. The proposed method would be especially relevant for fluorescent probes that undergo relatively nominal shift in transition energies compared to their emission bandwidths, which often restricts their usage for quantitative ratiometric imaging in cellular media due to strong cross-talk between energetically separated detection channels.

An approach to estimate spatial distribution of analyte within cells using spectrally-resolved fluorescence microscopy

NASA Astrophysics Data System (ADS)

Sharma, Dharmendar Kumar; Irfanullah, Mir; Basu, Santanu Kumar; Madhu, Sheri; De, Suman; Jadhav, Sameer; Ravikanth, Mangalampalli; Chowdhury, Arindam

2017-03-01

While fluorescence microscopy has become an essential tool amongst chemists and biologists for the detection of various analyte within cellular environments, non-uniform spatial distribution of sensors within cells often restricts extraction of reliable information on relative abundance of analytes in different subcellular regions. As an alternative to existing sensing methodologies such as ratiometric or FRET imaging, where relative proportion of analyte with respect to the sensor can be obtained within cells, we propose a methodology using spectrally-resolved fluorescence microscopy, via which both the relative abundance of sensor as well as their relative proportion with respect to the analyte can be simultaneously extracted for local subcellular regions. This method is exemplified using a BODIPY sensor, capable of detecting mercury ions within cellular environments, characterized by spectral blue-shift and concurrent enhancement of emission intensity. Spectral emission envelopes collected from sub-microscopic regions allowed us to compare the shift in transition energies as well as integrated emission intensities within various intracellular regions. Construction of a 2D scatter plot using spectral shifts and emission intensities, which depend on the relative amount of analyte with respect to sensor and the approximate local amounts of the probe, respectively, enabled qualitative extraction of relative abundance of analyte in various local regions within a single cell as well as amongst different cells. Although the comparisons remain semi-quantitative, this approach involving analysis of multiple spectral parameters opens up an alternative way to extract spatial distribution of analyte in heterogeneous systems. The proposed method would be especially relevant for fluorescent probes that undergo relatively nominal shift in transition energies compared to their emission bandwidths, which often restricts their usage for quantitative ratiometric imaging in cellular media due to strong cross-talk between energetically separated detection channels. Dedicated to Professor Kankan Bhattacharyya.

A temporal forecast of radiation environments for future space exploration missions.

PubMed

Kim, Myung-Hee Y; Cucinotta, Francis A; Wilson, John W

2007-06-01

The understanding of future space radiation environments is an important goal for space mission operations, design, and risk assessment. We have developed a solar cycle statistical model in which sunspot number is coupled to space-related quantities, such as the galactic cosmic radiation (GCR) deceleration potential (phi) and the mean occurrence frequency of solar particle events (SPEs). Future GCR fluxes were derived from a predictive model, in which the temporal dependence represented by phi was derived from GCR flux and ground-based Climax neutron monitor rate measurements over the last four decades. These results showed that the point dose equivalent inside a typical spacecraft in interplanetary space was influenced by solar modulation by up to a factor of three. It also has been shown that a strong relationship exists between large SPE occurrences and phi. For future space exploration missions, cumulative probabilities of SPEs at various integral fluence levels during short-period missions were defined using a database of proton fluences of past SPEs. Analytic energy spectra of SPEs at different ranks of the integral fluences for energies greater than 30 MeV were constructed over broad energy ranges extending out to GeV for the analysis of representative exposure levels at those fluences. Results will guide the design of protection systems for astronauts during future space exploration missions.

Division of Biological and Medical Research annual report 1978

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosenthal, M.W.

1978-01-01

The research during 1978 in the Division of Biological and Medical Research, Argonne National Laboratory, is summarized. Studies related to nuclear energy include responses of beagles to continuous low-level /sup 60/Co gamma radiation, and development of leukemic indicators; comparison of lifetime effects in mice of low-level neutron and /sup 60/Co gamma radiation; genetic effects of high LET radiations; and metabolic and therapeutic studies of heavy metals. Studies of nonnuclear energy sources deal with characterization and toxicological evaluation of effluents of fluidized bed combustion and coal gasification; electrical storage systems; electric fields associated with energy transmission; and development of population projectionmore » models and assessment of human risk. Basic research studies include fundamental structural and biophysical investigations; circadian rhythms; mutagenesis in bacteria and mammalian cells; cell killing, damage, and repair in mammalian cells; carcinogenesis and cocarcinogenesis; the use of liposomes as biological carriers; and studies of environmental influences on life-span, physiological performance, and circadian cycles. In the area of medical development, proteins in urine and tissues of normal and diseased humans are analyzed, and advanced analytical procedures for use of stable isotopes in clinical research and diagnosis are developed and applied. The final sections of the report cover support facilities, educational activities, the seminar program, staff talks, and staff publications.« less

Reasoning across Ontologically Distinct Levels: Students' Understandings of Molecular Genetics

ERIC Educational Resources Information Center

Duncan, Ravit Golan; Reiser, Brian J.

2007-01-01

In this article we apply a novel analytical framework to explore students' difficulties in understanding molecular genetics--a domain that is particularly challenging to learn. Our analytical framework posits that reasoning in molecular genetics entails mapping across ontologically distinct levels--an information level containing the genetic…

Crack Development in Cross-Ply Laminates Under Uniaxial Tension

NASA Technical Reports Server (NTRS)

Gyekenyesi, Andrew L.

1996-01-01

This study addresses matrix-dominated failures in carbon fiber/polymer matrix composite laminates in a cross-ply lay-up. The events of interest are interlaminar fracture in the form of transverse cracks in the 90' plies and longitudinal splitting in the 0 deg plies and interlaminar fracture in the form of 0/90 delamination. These events were observed using various nondestructive evaluation (NDE) techniques during static tensile tests. Acoustic emission (AE) x radiography, and edge view microscopy were the principal ones utilized in a real-time environment. A comparison of the NDE results with an analytical model based on the classical linear fracture mechanics concept of strain energy release rate as a criterion for crack growth was performed. The virtual crack closure theory was incorporated with a finite element model to generate strain energy release rate curves for the analytical case. Celion carbon fiber/polyimide matrix (G30-500/PMR-15) was the material tested with cross-ply lay-ups of (0(2)/90(6))s and (0(4)/90(4))s. The test specimens contained thermally induced cracks caused by the high-temperature processing. The analytical model was updated to compensate for the initial damage and to study further accumulation by taking into account the crack interactions. By correlating the experimental and analytical data, the critical energy release rates were found for the observable events of interest.

Electronic states and optical properties of single donor in GaN conical quantum dot with spherical edge

NASA Astrophysics Data System (ADS)

El Aouami, A.; Feddi, E.; El-Yadri, M.; Aghoutane, N.; Dujardin, F.; Duque, C. A.; Phuc, Huynh Vinh

2018-02-01

In this paper we present a theoretical investigation of quantum confinement effects on the electron and single donor states in GaN conical quantum dot with spherical edge. In the framework of the effective mass approximation, the Schrödinger equations of electron and donor have been solved analytically in an infinite potential barrier model. Our calculations show that the energies of electron and donor impurity are affected by the two characteristic parameters of the structure which are the angle Ω and the radial dimension R. We show that, despite the fact that the reduction of the two parameters Ω and R leads to the same confinement effects, the energy remains very sensitive to the variation of the radial part than the variation of the angular part. The analysis of the photoionization cross-section corresponding to optical transitions between the conduction band and the first donor energy level shows clearly that the reduction of the radius R causes a shift in resonance peaks towards the high energies. On the other hand, the optical transitions between 1 s - 1 p , 1 p - 1 d and 1 p - 2 s show that the increment of the conical aperture Ω (or reduction of R) implies a displacement of the excitation energy to higher energies.

Chemical speciation using high energy resolution PIXE spectroscopy in the tender X-ray range

NASA Astrophysics Data System (ADS)

Kavčič, Matjaž; Petric, Marko; Vogel-Mikuš, Katarina

2018-02-01

High energy resolution X-ray emission spectroscopy employing wavelength dispersive (WDS) crystal spectrometers can provide energy resolution on the level of core-hole lifetime broadening of the characteristic emission lines. While crystal spectrometers have been traditionally used in combination with electron excitation for major and minor element analysis, they have been rarely considered in proton induced X-ray emission (PIXE) trace element analysis mainly due to low detection efficiency. Compared to the simplest flat crystal WDS spectrometer the efficiency can be improved by employing cylindrically or even spherically curved crystals in combination with position sensitive X-ray detectors. When such spectrometer is coupled to MeV proton excitation, chemical bonding effects are revealed in the high energy resolution spectra yielding opportunity to extend the analytical capabilities of PIXE technique also towards chemical state analysis. In this contribution we will focus on the high energy resolution PIXE (HR-PIXE) spectroscopy in the tender X-ray range performed in our laboratory with our home-built tender X-ray emission spectrometer. Some general properties of high energy resolution PIXE spectroscopy in the tender X-ray range are presented followed by an example of sulfur speciation in biological tissue illustrating the capabilities as well as limitations of HR-PIXE method used for chemical speciation in the tender X-ray range.

Using Dynamic Time Warping and Data Forensics to Examine Tradeoffs among Land-Energy-Water Networks Across the Conterminous United States

NASA Astrophysics Data System (ADS)

McManamay, R.; Allen, M. R.; Piburn, J.; Sanyal, J.; Stewart, R.; Bhaduri, B. L.

2017-12-01

Characterizing interdependencies among land-energy-water sectors, their vulnerabilities, and tipping points, is challenging, especially if all sectors are simultaneously considered. Because such holistic system behavior is uncertain, largely unmodeled, and in need of testable hypotheses of system drivers, these dynamics are conducive to exploratory analytics of spatiotemporal patterns, powered by tools, such as Dynamic Time Warping (DTW). Here, we conduct a retrospective analysis (1950 - 2010) of temporal trends in land use, energy use, and water use within US counties to identify commonalities in resource consumption and adaptation strategies to resource limitations. We combine existing and derived data from statistical downscaling to synthesize a temporally comprehensive land-energy-water dataset at the US county level and apply DTW and subsequent hierarchical clustering to examine similar temporal trends in resource typologies for land, energy, and water sectors. As expected, we observed tradeoffs among water uses (e.g., public supply vs irrigation) and land uses (e.g., urban vs ag). Strong associations between clusters amongst sectors reveal tight system interdependencies, whereas weak associations suggest unique behaviors and potential for human adaptations towards disruptive technologies and less resource-dependent population growth. Our framework is useful for exploring complex human-environmental system dynamics and generating hypotheses to guide subsequent energy-water-nexus research.

Investigation of the interwire energy transfer of elastic guided waves inside prestressed cables.

PubMed

Treyssède, Fabien

2016-07-01

Elastic guided waves are of interest for the non-destructive evaluation of cables. Cables are most often multi-wire structures, and understanding wave propagation requires numerical models accounting for the helical geometry of individual wires, the interwire contact mechanisms and the effects of prestress. In this paper, a modal approach based on a so-called semi-analytical finite element method and taking advantage of a biorthogonality relation is proposed in order to calculate the forced response under excitation of a cable, multi-wired, twisted, and prestressed. The main goal of this paper is to investigate how the energy transfers from a given wire, directly excited, to the other wires in order to identify some localization of energy inside the active wire as the waves propagate along the waveguide. The power flow of the excited field is theoretically derived and an energy transfer parameter is proposed to evaluate the level of energy localization inside a given wire. Numerical results obtained for different polarizations of excitation, central and peripheral, highlight how the energy may localize, spread, or strongly change in the cross-section as waves travel along the axis. In particular, a compressional mode localized inside the central wire is found, with little dispersion and significant excitability.

76 FR 11396 - Energy Conservation Standards for Distribution Transformers: Public Meeting and Availability of...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-02

... Conservation Standards for Distribution Transformers: Public Meeting and Availability of the Preliminary... the amendment of energy conservation standards for distribution transformers; the analytical framework..._standards/commercial/distribution_transformers.html . [[Page 11397

World Energy Projection System Plus Model Documentation: Coal Module

EIA Publications

2011-01-01

This report documents the objectives, analytical approach and development of the World Energy Projection System Plus (WEPS ) Coal Model. It also catalogues and describes critical assumptions, computational methodology, parameter estimation techniques, and model source code.

THE BERNOULLI EQUATION AND COMPRESSIBLE FLOW THEORIES

EPA Science Inventory

The incompressible Bernoulli equation is an analytical relationship between pressure, kinetic energy, and potential energy. As perhaps the simplest and most useful statement for describing laminar flow, it buttresses numerous incompressible flow models that have been developed ...

World Energy Projection System Plus Model Documentation: Transportation Module

EIA Publications

2017-01-01

This report documents the objectives, analytical approach and development of the World Energy Projection System Plus (WEPS ) International Transportation model. It also catalogues and describes critical assumptions, computational methodology, parameter estimation techniques, and model source code.

World Energy Projection System Plus Model Documentation: Residential Module

EIA Publications

2016-01-01

This report documents the objectives, analytical approach and development of the World Energy Projection System Plus (WEPS ) Residential Model. It also catalogues and describes critical assumptions, computational methodology, parameter estimation techniques, and model source code.

World Energy Projection System Plus Model Documentation: Refinery Module

EIA Publications

2016-01-01

This report documents the objectives, analytical approach and development of the World Energy Projection System Plus (WEPS ) Refinery Model. It also catalogues and describes critical assumptions, computational methodology, parameter estimation techniques, and model source code.

World Energy Projection System Plus Model Documentation: Main Module

EIA Publications

2016-01-01

This report documents the objectives, analytical approach and development of the World Energy Projection System Plus (WEPS ) Main Model. It also catalogues and describes critical assumptions, computational methodology, parameter estimation techniques, and model source code.

World Energy Projection System Plus Model Documentation: Electricity Module

EIA Publications

2017-01-01

This report documents the objectives, analytical approach and development of the World Energy Projection System Plus (WEPS ) World Electricity Model. It also catalogues and describes critical assumptions, computational methodology, parameter estimation techniques, and model source code.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karakaya, Mahmut; Qi, Hairong

This paper addresses the communication and energy efficiency in collaborative visual sensor networks (VSNs) for people localization, a challenging computer vision problem of its own. We focus on the design of a light-weight and energy efficient solution where people are localized based on distributed camera nodes integrating the so-called certainty map generated at each node, that records the target non-existence information within the camera s field of view. We first present a dynamic itinerary for certainty map integration where not only each sensor node transmits a very limited amount of data but that a limited number of camera nodes ismore » involved. Then, we perform a comprehensive analytical study to evaluate communication and energy efficiency between different integration schemes, i.e., centralized and distributed integration. Based on results obtained from analytical study and real experiments, the distributed method shows effectiveness in detection accuracy as well as energy and bandwidth efficiency.« less

Description of a Generalized Analytical Model for the Micro-dosimeter Response

NASA Technical Reports Server (NTRS)

Badavi, Francis F.; Stewart-Sloan, Charlotte R.; Xapsos, Michael A.; Shinn, Judy L.; Wilson, John W.; Hunter, Abigail

2007-01-01

An analytical prediction capability for space radiation in Low Earth Orbit (LEO), correlated with the Space Transportation System (STS) Shuttle Tissue Equivalent Proportional Counter (TEPC) measurements, is presented. The model takes into consideration the energy loss straggling and chord length distribution of the TEPC detector, and is capable of predicting energy deposition fluctuations in a micro-volume by incoming ions through both direct and indirect ionic events. The charged particle transport calculations correlated with STS 56, 51, 110 and 114 flights are accomplished by utilizing the most recent version (2005) of the Langley Research Center (LaRC) deterministic ionized particle transport code High charge (Z) and Energy TRaNsport WZETRN), which has been extensively validated with laboratory beam measurements and available space flight data. The agreement between the TEPC model prediction (response function) and the TEPC measured differential and integral spectra in lineal energy (y) domain is promising.

A network approach to decentralized coordination of energy production-consumption grids

PubMed Central

Arenas, Alex

2018-01-01

Energy grids are facing a relatively new paradigm consisting in the formation of local distributed energy sources and loads that can operate in parallel independently from the main power grid (usually called microgrids). One of the main challenges in microgrid-like networks management is that of self-adapting to the production and demands in a decentralized coordinated way. Here, we propose a stylized model that allows to analytically predict the coordination of the elements in the network, depending on the network topology. Surprisingly, almost global coordination is attained when users interact locally, with a small neighborhood, instead of the obvious but more costly all-to-all coordination. We compute analytically the optimal value of coordinated users in random homogeneous networks. The methodology proposed opens a new way of confronting the analysis of energy demand-side management in networked systems. PMID:29364962

Piezoelectric energy harvesting based on shear mode 0.71Pb(Mg(1/3)Nb(2/3))O3-0.29PbTiO3 single crystals.

PubMed

Ren, Bo; Or, Siu Wing; Wang, Feifei; Zhao, Xiangyong; Luo, Haosu; Li, Xiaobing; Zhang, Qinhui; Di, Wenning; Zhang, Yaoyao

2010-06-01

In this paper we theoretically and experimentally present a nonresonant vibration energy harvesting device based on the shear mode of 0.71Pb(Mg(1/3)Nb(2/3))O3-0.29PbTiO3 single crystals. The electrical properties of the energy harvesting device were evaluated using an analytical method. Good consistency was obtained between the analytical and experimental results. Under a mass load of 200 g, a peak voltage of 11.3 V and maximum power of 0.70 mW were obtained at 500 Hz when connecting a matching load resistance of 91 komega. A high output could always be obtained within a very wide frequency range. The results demonstrate the potential of the device in energy harvesting applied to low-power portable electronics and wireless sensors.

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

PubMed

Lesiuk, Michał; Balawender, Robert; Zachara, Janusz

2012-01-21

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics

Modeling the free energy surfaces of electron transfer in condensed phases

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.; Voth, Gregory A.

2000-10-01

We develop a three-parameter model of electron transfer (ET) in condensed phases based on the Hamiltonian of a two-state solute linearly coupled to a harmonic, classical solvent mode with different force constants in the initial and final states (a classical limit of the quantum Kubo-Toyozawa model). The exact analytical solution for the ET free energy surfaces demonstrates the following features: (i) the range of ET reaction coordinates is limited by a one-sided fluctuation band, (ii) the ET free energies are infinite outside the band, and (iii) the free energy surfaces are parabolic close to their minima and linear far from the minima positions. The model provides an analytical framework to map physical phenomena conflicting with the Marcus-Hush two-parameter model of ET. Nonlinear solvation, ET in polarizable charge-transfer complexes, and configurational flexibility of donor-acceptor complexes are successfully mapped onto the model. The present theory leads to a significant modification of the energy gap law for ET reactions.

Secure communication via an energy-harvesting untrusted relay in the presence of an eavesdropper

NASA Astrophysics Data System (ADS)

Tuan, Van Phu; Kong, Hyung Yun

2018-02-01

This article studies a secure communication of a simultaneous wireless information and power transfer system in which an energy-constrained untrusted relay, which harvests energy from the wireless signals, helps the communication between the source and destination and is able to decode the source's confidential signal. Additionally, the source's confidential signal is also overheard by a passive eavesdropper. To create positive secrecy capacity, a destination-assisted jamming signal that is completely cancelled at the destination is adopted. Moreover, the jamming signal is also exploited as an additional energy source. To evaluate the secrecy performance, analytical expressions for the secrecy outage probability (SOP) and the average secrecy capacity are derived. Moreover, a high-power approximation for the SOP is presented. The accuracy of the analytical results is verified by Monte Carlo simulations. Numerical results provide valuable insights into the effect of various system parameters, such as the energy-harvesting efficiency, secrecy rate threshold, power-splitting ratio, transmit powers, and locations of the relay and eavesdropper, on the secrecy performance.

Analytical and computational modelling for wave energy systems: the example of oscillating wave surge converters

NASA Astrophysics Data System (ADS)

Dias, Frédéric; Renzi, Emiliano; Gallagher, Sarah; Sarkar, Dripta; Wei, Yanji; Abadie, Thomas; Cummins, Cathal; Rafiee, Ashkan

2017-08-01

The development of new wave energy converters has shed light on a number of unanswered questions in fluid mechanics, but has also identified a number of new issues of importance for their future deployment. The main concerns relevant to the practical use of wave energy converters are sustainability, survivability, and maintainability. Of course, it is also necessary to maximize the capture per unit area of the structure as well as to minimize the cost. In this review, we consider some of the questions related to the topics of sustainability, survivability, and maintenance access, with respect to sea conditions, for generic wave energy converters with an emphasis on the oscillating wave surge converter. New analytical models that have been developed are a topic of particular discussion. It is also shown how existing numerical models have been pushed to their limits to provide answers to open questions relating to the operation and characteristics of wave energy converters.

Analytical and computational modelling for wave energy systems: the example of oscillating wave surge converters.

PubMed

Dias, Frédéric; Renzi, Emiliano; Gallagher, Sarah; Sarkar, Dripta; Wei, Yanji; Abadie, Thomas; Cummins, Cathal; Rafiee, Ashkan

2017-01-01

The development of new wave energy converters has shed light on a number of unanswered questions in fluid mechanics, but has also identified a number of new issues of importance for their future deployment. The main concerns relevant to the practical use of wave energy converters are sustainability, survivability, and maintainability. Of course, it is also necessary to maximize the capture per unit area of the structure as well as to minimize the cost. In this review, we consider some of the questions related to the topics of sustainability, survivability, and maintenance access, with respect to sea conditions, for generic wave energy converters with an emphasis on the oscillating wave surge converter. New analytical models that have been developed are a topic of particular discussion. It is also shown how existing numerical models have been pushed to their limits to provide answers to open questions relating to the operation and characteristics of wave energy converters.

A Green Media Access Method for IEEE 802.15.6 Wireless Body Area Network.

PubMed

Jacob, Anil K; Jacob, Lillykutty

2017-09-30

It is of utmost importance to conserve battery energy to the maximum possible extent in WBAN nodes while collecting and transferring medical data. The IEEE 802.15.6 WBAN standard does not specify any method to conserve energy. This paper focuses on a method to conserve energy in IEEE 802.15.6 WBAN nodes when using CSMA/CA, while simultaneously restricting data delivery delay to the required value as specified in medical applications. The technique is to allow the nodes to sleep all the times except for receiving beacons and for transmitting data frames whenever a data frame enters an empty buffer. The energy consumed by the nodes and the average latency of data frame for periodical arrival of data are found out analytically. The analytical results are validated and also the proposed method is compared with other energy conserving schemes, using Castalia simulation studies. The proposed method shows superior performance in both device lifetime and latency of emergency medical data.

Energy exchange and transition to localization in the asymmetric Fermi-Pasta-Ulam oscillatory chain

NASA Astrophysics Data System (ADS)

Smirnov, Valeri V.; Shepelev, Denis S.; Manevitch, Leonid I.

2013-01-01

A finite (periodic) FPU chain is chosen as a convenient model for investigating the energy exchange phenomenon in nonlinear oscillatory systems. As we have recently shown, this phenomenon may occur as a consequence of the resonant interaction between high-frequency nonlinear normal modes. This interaction determines both the complete energy exchange between different parts of the chain and the transition to energy localization in an excited group of particles. In the paper, we demonstrate that this mechanism can exist in realistic (asymmetric) models of atomic or molecular oscillatory chains. Also, we study the resonant interaction of conjugated nonlinear normal modes and prove a possibility of linearization of the equations of motion. The theoretical constructions developed in this paper are based on the concepts of "effective particles" and Limiting Phase Trajectories. In particular, an analytical description of energy exchange between the "effective particles" in the terms of non-smooth functions is presented. The analytical results are confirmed with numerical simulations.