energy variational method: Topics by Science.gov

Sample records for energy variational method

Resolving Rapid Variation in Energy for Particle Transport

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

Haut, Terry Scot; Ahrens, Cory Douglas; Jonko, Alexandra

2016-08-23

Resolving the rapid variation in energy in neutron and thermal radiation transport is needed for the predictive simulation capability in high-energy density physics applications. Energy variation is difficult to resolve due to rapid variations in cross sections and opacities caused by quantized energy levels in the nuclei and electron clouds. In recent work, we have developed a new technique to simultaneously capture slow and rapid variations in the opacities and the solution using homogenization theory, which is similar to multiband (MB) and to the finite-element with discontiguous support (FEDS) method, but does not require closure information. We demonstrated the accuracymore » and efficiency of the method for a variety of problems. We are researching how to extend the method to problems with multiple materials and the same material but with different temperatures and densities. In this highlight, we briefly describe homogenization theory and some results.« less
Application of the moving frame method to deformed Willmore surfaces in space forms

NASA Astrophysics Data System (ADS)

Paragoda, Thanuja

2018-06-01

The main goal of this paper is to use the theory of exterior differential forms in deriving variations of the deformed Willmore energy in space forms and study the minimizers of the deformed Willmore energy in space forms. We derive both first and second order variations of deformed Willmore energy in space forms explicitly using moving frame method. We prove that the second order variation of deformed Willmore energy depends on the intrinsic Laplace Beltrami operator, the sectional curvature and some special operators along with mean and Gauss curvatures of the surface embedded in space forms, while the first order variation depends on the extrinsic Laplace Beltrami operator.
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
Some problems in applications of the linear variational method

NASA Astrophysics Data System (ADS)

Pupyshev, Vladimir I.; Montgomery, H. E.

2015-09-01

The linear variational method is a standard computational method in quantum mechanics and quantum chemistry. As taught in most classes, the general guidance is to include as many basis functions as practical in the variational wave function. However, if it is desired to study the patterns of energy change accompanying the change of system parameters such as the shape and strength of the potential energy, the problem becomes more complicated. We use one-dimensional systems with a particle in a rectangular or in a harmonic potential confined in an infinite rectangular box to illustrate situations where a variational calculation can give incorrect results. These situations result when the energy of the lowest eigenvalue is strongly dependent on the parameters that describe the shape and strength of the potential. The numerical examples described in this work are provided as cautionary notes for practitioners of numerical variational calculations.
A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations

PubMed Central

Lee, Tai-Sung; Radak, Brian K.; Pabis, Anna; York, Darrin M.

2013-01-01

A novel variational method for construction of free energy profiles from molecular simulation data is presented. The variational free energy profile (VFEP) method uses the maximum likelihood principle applied to the global free energy profile based on the entire set of simulation data (e.g from multiple biased simulations) that spans the free energy surface. The new method addresses common obstacles in two major problems usually observed in traditional methods for estimating free energy surfaces: the need for overlap in the re-weighting procedure and the problem of data representation. Test cases demonstrate that VFEP outperforms other methods in terms of the amount and sparsity of the data needed to construct the overall free energy profiles. For typical chemical reactions, only ~5 windows and ~20-35 independent data points per window are sufficient to obtain an overall qualitatively correct free energy profile with sampling errors an order of magnitude smaller than the free energy barrier. The proposed approach thus provides a feasible mechanism to quickly construct the global free energy profile and identify free energy barriers and basins in free energy simulations via a robust, variational procedure that determines an analytic representation of the free energy profile without the requirement of numerically unstable histograms or binning procedures. It can serve as a new framework for biased simulations and is suitable to be used together with other methods to tackle with the free energy estimation problem. PMID:23457427
The energetic cost of walking: a comparison of predictive methods.

PubMed

Kramer, Patricia Ann; Sylvester, Adam D

2011-01-01

The energy that animals devote to locomotion has been of intense interest to biologists for decades and two basic methodologies have emerged to predict locomotor energy expenditure: those based on metabolic and those based on mechanical energy. Metabolic energy approaches share the perspective that prediction of locomotor energy expenditure should be based on statistically significant proxies of metabolic function, while mechanical energy approaches, which derive from many different perspectives, focus on quantifying the energy of movement. Some controversy exists as to which mechanical perspective is "best", but from first principles all mechanical methods should be equivalent if the inputs to the simulation are of similar quality. Our goals in this paper are 1) to establish the degree to which the various methods of calculating mechanical energy are correlated, and 2) to investigate to what degree the prediction methods explain the variation in energy expenditure. We use modern humans as the model organism in this experiment because their data are readily attainable, but the methodology is appropriate for use in other species. Volumetric oxygen consumption and kinematic and kinetic data were collected on 8 adults while walking at their self-selected slow, normal and fast velocities. Using hierarchical statistical modeling via ordinary least squares and maximum likelihood techniques, the predictive ability of several metabolic and mechanical approaches were assessed. We found that all approaches are correlated and that the mechanical approaches explain similar amounts of the variation in metabolic energy expenditure. Most methods predict the variation within an individual well, but are poor at accounting for variation between individuals. Our results indicate that the choice of predictive method is dependent on the question(s) of interest and the data available for use as inputs. Although we used modern humans as our model organism, these results can be extended to other species.
Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory

NASA Astrophysics Data System (ADS)

Black, Joshua A.; Knowles, Peter J.

2018-06-01

The performance of quasi-variational coupled-cluster (QV) theory applied to the calculation of activation and reaction energies has been investigated. A statistical analysis of results obtained for six different sets of reactions has been carried out, and the results have been compared to those from standard single-reference methods. In general, the QV methods lead to increased activation energies and larger absolute reaction energies compared to those obtained with traditional coupled-cluster theory.
Comparing two Bayes methods based on the free energy functions in Bernoulli mixtures.

PubMed

Yamazaki, Keisuke; Kaji, Daisuke

2013-08-01

Hierarchical learning models are ubiquitously employed in information science and data engineering. The structure makes the posterior distribution complicated in the Bayes method. Then, the prediction including construction of the posterior is not tractable though advantages of the method are empirically well known. The variational Bayes method is widely used as an approximation method for application; it has the tractable posterior on the basis of the variational free energy function. The asymptotic behavior has been studied in many hierarchical models and a phase transition is observed. The exact form of the asymptotic variational Bayes energy is derived in Bernoulli mixture models and the phase diagram shows that there are three types of parameter learning. However, the approximation accuracy or interpretation of the transition point has not been clarified yet. The present paper precisely analyzes the Bayes free energy function of the Bernoulli mixtures. Comparing free energy functions in these two Bayes methods, we can determine the approximation accuracy and elucidate behavior of the parameter learning. Our results claim that the Bayes free energy has the same learning types while the transition points are different. Copyright © 2013 Elsevier Ltd. All rights reserved.
Comparison of hardness variation of ion irradiated borosilicate glasses with different projected ranges

NASA Astrophysics Data System (ADS)

Sun, M. L.; Peng, H. B.; Duan, B. H.; Liu, F. F.; Du, X.; Yuan, W.; Zhang, B. T.; Zhang, X. Y.; Wang, T. S.

2018-03-01

Borosilicate glass has potential application for vitrification of high-level radioactive waste, which attracts extensive interest in studying its radiation durability. In this study, sodium borosilicate glass samples were irradiated with 4 MeV Kr17+ ion, 5 MeV Xe26+ ion and 0.3 MeV P+ ion, respectively. The hardness of irradiated borosilicate glass samples was measured with nanoindentation in continuous stiffness mode and quasi continuous stiffness mode, separately. Extrapolation method, mean value method, squared extrapolation method and selected point method are used to obtain hardness of irradiated glass and a comparison among these four methods is conducted. The extrapolation method is suggested to analyze the hardness of ion irradiated glass. With increasing irradiation dose, the values of hardness for samples irradiated with Kr, Xe and P ions dropped and then saturated at 0.02 dpa. Besides, both the maximum variations and decay constants for three kinds of ions with different energies are similar indicates the similarity behind the hardness variation in glasses after irradiation. Furthermore, the hardness variation of low energy P ion irradiated samples whose range is much smaller than those of high energy Kr and Xe ions, has the same trend as that of Kr and Xe ions. It suggested that electronic energy loss did not play a significant role in hardness decrease for irradiation of low energy ions.
The variational method in quantum mechanics: an elementary introduction

NASA Astrophysics Data System (ADS)

Borghi, Riccardo

2018-05-01

Variational methods in quantum mechanics are customarily presented as invaluable techniques to find approximate estimates of ground state energies. In the present paper a short catalogue of different celebrated potential distributions (both 1D and 3D), for which an exact and complete (energy and wavefunction) ground state determination can be achieved in an elementary way, is illustrated. No previous knowledge of calculus of variations is required. Rather, in all presented cases the exact energy functional minimization is achieved by using only a couple of simple mathematical tricks: ‘completion of square’ and integration by parts. This makes our approach particularly suitable for undergraduates. Moreover, the key role played by particle localization is emphasized through the entire analysis. This gentle introduction to the variational method could also be potentially attractive for more expert students as a possible elementary route toward a rather advanced topic on quantum mechanics: the factorization method. Such an unexpected connection is outlined in the final part of the paper.
Variational Approach to Enhanced Sampling and Free Energy Calculations

NASA Astrophysics Data System (ADS)

Valsson, Omar; Parrinello, Michele

2014-08-01

The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.
The Energetic Cost of Walking: A Comparison of Predictive Methods

PubMed Central

Kramer, Patricia Ann; Sylvester, Adam D.

2011-01-01

Background The energy that animals devote to locomotion has been of intense interest to biologists for decades and two basic methodologies have emerged to predict locomotor energy expenditure: those based on metabolic and those based on mechanical energy. Metabolic energy approaches share the perspective that prediction of locomotor energy expenditure should be based on statistically significant proxies of metabolic function, while mechanical energy approaches, which derive from many different perspectives, focus on quantifying the energy of movement. Some controversy exists as to which mechanical perspective is “best”, but from first principles all mechanical methods should be equivalent if the inputs to the simulation are of similar quality. Our goals in this paper are 1) to establish the degree to which the various methods of calculating mechanical energy are correlated, and 2) to investigate to what degree the prediction methods explain the variation in energy expenditure. Methodology/Principal Findings We use modern humans as the model organism in this experiment because their data are readily attainable, but the methodology is appropriate for use in other species. Volumetric oxygen consumption and kinematic and kinetic data were collected on 8 adults while walking at their self-selected slow, normal and fast velocities. Using hierarchical statistical modeling via ordinary least squares and maximum likelihood techniques, the predictive ability of several metabolic and mechanical approaches were assessed. We found that all approaches are correlated and that the mechanical approaches explain similar amounts of the variation in metabolic energy expenditure. Most methods predict the variation within an individual well, but are poor at accounting for variation between individuals. Conclusion Our results indicate that the choice of predictive method is dependent on the question(s) of interest and the data available for use as inputs. Although we used modern humans as our model organism, these results can be extended to other species. PMID:21731693
Wind Plant Performance Prediction (WP3) Project

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

Craig, Anna

The methods for analysis of operational wind plant data are highly variable across the wind industry, leading to high uncertainties in the validation and bias-correction of preconstruction energy estimation methods. Lack of credibility in the preconstruction energy estimates leads to significant impacts on project financing and therefore the final levelized cost of energy for the plant. In this work, the variation in the evaluation of a wind plant's operational energy production as a result of variations in the processing methods applied to the operational data is examined. Preliminary results indicate that selection of the filters applied to the data andmore » the filter parameters can have significant impacts in the final computed assessment metrics.« less
Electrostatic Solvation Free Energy of Amino Acid Side Chain Analogs: Implications for the Validity of Electrostatic Linear Response in Water

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

Lin, Bin; Pettitt, Bernard M.

Electrostatic free energies of solvation for 15 neutral amino acid side chain analogs are computed. We compare three methods of varying computational complexity and accuracy for three force fields: free energy simulations, Poisson-Boltzmann (PB), and linear response approximation (LRA) using AMBER, CHARMM, and OPLSAA force fields. We find that deviations from simulation start at low charges for solutes. The approximate PB and LRA produce an overestimation of electrostatic solvation free energies for most of molecules studied here. These deviations are remarkably systematic. The variations among force fields are almost as large as the variations found among methods. Our study confirmsmore » that success of the approximate methods for electrostatic solvation free energies comes from their ability to evaluate free energy differences accurately.« less
Joint image reconstruction method with correlative multi-channel prior for x-ray spectral computed tomography

NASA Astrophysics Data System (ADS)

Kazantsev, Daniil; Jørgensen, Jakob S.; Andersen, Martin S.; Lionheart, William R. B.; Lee, Peter D.; Withers, Philip J.

2018-06-01

Rapid developments in photon-counting and energy-discriminating detectors have the potential to provide an additional spectral dimension to conventional x-ray grayscale imaging. Reconstructed spectroscopic tomographic data can be used to distinguish individual materials by characteristic absorption peaks. The acquired energy-binned data, however, suffer from low signal-to-noise ratio, acquisition artifacts, and frequently angular undersampled conditions. New regularized iterative reconstruction methods have the potential to produce higher quality images and since energy channels are mutually correlated it can be advantageous to exploit this additional knowledge. In this paper, we propose a novel method which jointly reconstructs all energy channels while imposing a strong structural correlation. The core of the proposed algorithm is to employ a variational framework of parallel level sets to encourage joint smoothing directions. In particular, the method selects reference channels from which to propagate structure in an adaptive and stochastic way while preferring channels with a high data signal-to-noise ratio. The method is compared with current state-of-the-art multi-channel reconstruction techniques including channel-wise total variation and correlative total nuclear variation regularization. Realistic simulation experiments demonstrate the performance improvements achievable by using correlative regularization methods.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Torcellini, Paul A.; Bonnema, Eric; Goldwasser, David

Building energy consumption can only be measured at the site or at the point of utility interconnection with a building. Often, to evaluate the total energy impact, this site-based energy consumption is translated into source energy, that is, the energy at the point of fuel extraction. Consistent with this approach, the U.S. Department of Energy's (DOE) definition of zero energy buildings uses source energy as the metric to account for energy losses from the extraction, transformation, and delivery of energy. Other organizations, as well, use source energy to characterize the energy impacts. Four methods of making the conversion from sitemore » energy to source energy were investigated in the context of the DOE definition of zero energy buildings. These methods were evaluated based on three guiding principles--improve energy efficiency, reduce and stabilize power demand, and use power from nonrenewable energy sources as efficiently as possible. This study examines relative trends between strategies as they are implemented on very low-energy buildings to achieve zero energy. A typical office building was modeled and variations to this model performed. The photovoltaic output that was required to create a zero energy building was calculated. Trends were examined with these variations to study the impacts of the calculation method on the building's ability to achieve zero energy status. The paper will highlight the different methods and give conclusions on the advantages and disadvantages of the methods studied.« less
A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

NASA Astrophysics Data System (ADS)

Tchitchekova, Deyana S.; Morthomas, Julien; Ribeiro, Fabienne; Ducher, Roland; Perez, Michel

2014-07-01

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ˜3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.
A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress.

PubMed

Tchitchekova, Deyana S; Morthomas, Julien; Ribeiro, Fabienne; Ducher, Roland; Perez, Michel

2014-07-21

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.
Magnetic field effect on the energy levels of an exciton in a GaAs quantum dot: Application for excitonic lasers.

PubMed

Jahan, K Luhluh; Boda, A; Shankar, I V; Raju, Ch Narasimha; Chatterjee, Ashok

2018-03-22

The problem of an exciton trapped in a Gaussian quantum dot (QD) of GaAs is studied in both two and three dimensions in the presence of an external magnetic field using the Ritz variational method, the 1/N expansion method and the shifted 1/N expansion method. The ground state energy and the binding energy of the exciton are obtained as a function of the quantum dot size, confinement strength and the magnetic field and compared with those available in the literature. While the variational method gives the upper bound to the ground state energy, the 1/N expansion method gives the lower bound. The results obtained from the shifted 1/N expansion method are shown to match very well with those obtained from the exact diagonalization technique. The variation of the exciton size and the oscillator strength of the exciton are also studied as a function of the size of the quantum dot. The excited states of the exciton are computed using the shifted 1/N expansion method and it is suggested that a given number of stable excitonic bound states can be realized in a quantum dot by tuning the quantum dot parameters. This can open up the possibility of having quantum dot lasers using excitonic states.
An Improved Variational Method for Hyperspectral Image Pansharpening with the Constraint of Spectral Difference Minimization

NASA Astrophysics Data System (ADS)

Huang, Z.; Chen, Q.; Shen, Y.; Chen, Q.; Liu, X.

2017-09-01

Variational pansharpening can enhance the spatial resolution of a hyperspectral (HS) image using a high-resolution panchromatic (PAN) image. However, this technology may lead to spectral distortion that obviously affect the accuracy of data analysis. In this article, we propose an improved variational method for HS image pansharpening with the constraint of spectral difference minimization. We extend the energy function of the classic variational pansharpening method by adding a new spectral fidelity term. This fidelity term is designed following the definition of spectral angle mapper, which means that for every pixel, the spectral difference value of any two bands in the HS image is in equal proportion to that of the two corresponding bands in the pansharpened image. Gradient descent method is adopted to find the optimal solution of the modified energy function, and the pansharpened image can be reconstructed. Experimental results demonstrate that the constraint of spectral difference minimization is able to preserve the original spectral information well in HS images, and reduce the spectral distortion effectively. Compared to original variational method, our method performs better in both visual and quantitative evaluation, and achieves a good trade-off between spatial and spectral information.

Tunnel effect wave energy detection

NASA Technical Reports Server (NTRS)

Kaiser, William J. (Inventor); Waltman, Steven B. (Inventor); Kenny, Thomas W. (Inventor)

1995-01-01

Methods and apparatus for measuring gravitational and inertial forces, magnetic fields, or wave or radiant energy acting on an object or fluid in space provide an electric tunneling current through a gap between an electrode and that object or fluid in space and vary that gap with any selected one of such forces, magnetic fields, or wave or radiant energy acting on that object or fluid. These methods and apparatus sense a corresponding variation in an electric property of that gap and determine the latter force, magnetic fields, or wave or radiant energy in response to that corresponding variation, and thereby sense or measure such parameters as acceleration, position, particle mass, velocity, magnetic field strength, presence or direction, or wave or radiant energy intensity, presence or direction.
A semi-classical approach to the calculation of highly excited rotational energies for asymmetric-top molecules

PubMed Central

Schmiedt, Hanno; Schlemmer, Stephan; Yurchenko, Sergey N.; Yachmenev, Andrey

2017-01-01

We report a new semi-classical method to compute highly excited rotational energy levels of an asymmetric-top molecule. The method forgoes the idea of a full quantum mechanical treatment of the ro-vibrational motion of the molecule. Instead, it employs a semi-classical Green's function approach to describe the rotational motion, while retaining a quantum mechanical description of the vibrations. Similar approaches have existed for some time, but the method proposed here has two novel features. First, inspired by the path integral method, periodic orbits in the phase space and tunneling paths are naturally obtained by means of molecular symmetry analysis. Second, the rigorous variational method is employed for the first time to describe the molecular vibrations. In addition, we present a new robust approach to generating rotational energy surfaces for vibrationally excited states; this is done in a fully quantum-mechanical, variational manner. The semi-classical approach of the present work is applied to calculating the energies of very highly excited rotational states and it reduces dramatically the computing time as well as the storage and memory requirements when compared to the fullly quantum-mechanical variational approach. Test calculations for excited states of SO2 yield semi-classical energies in very good agreement with the available experimental data and the results of fully quantum-mechanical calculations. PMID:28000807
Beyond Group: Multiple Person Tracking via Minimal Topology-Energy-Variation.

PubMed

Gao, Shan; Ye, Qixiang; Xing, Junliang; Kuijper, Arjan; Han, Zhenjun; Jiao, Jianbin; Ji, Xiangyang

2017-12-01

Tracking multiple persons is a challenging task when persons move in groups and occlude each other. Existing group-based methods have extensively investigated how to make group division more accurately in a tracking-by-detection framework; however, few of them quantify the group dynamics from the perspective of targets' spatial topology or consider the group in a dynamic view. Inspired by the sociological properties of pedestrians, we propose a novel socio-topology model with a topology-energy function to factor the group dynamics of moving persons and groups. In this model, minimizing the topology-energy-variance in a two-level energy form is expected to produce smooth topology transitions, stable group tracking, and accurate target association. To search for the strong minimum in energy variation, we design the discrete group-tracklet jump moves embedded in the gradient descent method, which ensures that the moves reduce the energy variation of group and trajectory alternately in the varying topology dimension. Experimental results on both RGB and RGB-D data sets show the superiority of our proposed model for multiple person tracking in crowd scenes.
Variations in photon energy spectra of a 6 MV beam and their impact on TLD response

PubMed Central

Scarboro, Sarah B.; Followill, David S.; Howell, Rebecca M.; Kry, Stephen F.

2011-01-01

Purpose: Measurement of the absorbed dose from radiotherapy beams is an essential component of providing safe and reproducible treatment. For an energy-dependent dosimeter such as thermoluminescent dosimeters (TLDs), it is generally assumed that the energy spectrum is constant throughout the treatment field and is unperturbed by field size, depth, field modulation, or heterogeneities. However, this does not reflect reality and introduces error into clinical dose measurements. The purpose of this study was to evaluate the variability in the energy spectrum of a Varian 6 MV beam and to evaluate the impact of these variations in photon energy spectra on the response of a common energy-dependent dosimeter, TLD. Methods: Using Monte Carlo methods, we calculated variations in the photon energy spectra of a 6 MV beam as a result of variations of treatment parameters, including field size, measurement location, the presence of heterogeneities, and field modulation. The impact of these spectral variations on the response of the TLD is largely based on increased photoelectric effect in the dosimeter, and this impact was calculated using Burlin cavity theory. Measurements of the energy response were also made to determine the additional energy response due to all intrinsic and secondary effects. Results: For most in-field measurements, regardless of treatment parameter, the dosimeter response was not significantly affected by the spectral variations (<1% effect). For measurement points outside of the treatment field, where the spectrum is softer, the TLD over-responded by up to 12% due to an increased probability of photoelectric effect in the TLD material as well as inherent ionization density effects that play a role at low photon energies. Conclusions: It is generally acceptable to ignore the impact of variations in the photon spectrum on the measured dose for locations within the treatment field. However, outside the treatment field, the spectra are much softer, and a correction factor is generally appropriate. The results of this work have determined values for this factor, which range from 0.88 to 0.99 depending on the specific irradiation conditions. PMID:21776799
Comment on: "Split kinetic energy method for quantum systems with competing potentials", Ann. Phys. 327 (2012) 2061

NASA Astrophysics Data System (ADS)

Fernández, Francisco M.

2018-06-01

We show that the kinetic-energy partition method (KEP) is a particular example of the well known Rayleigh-Ritz variational method. We discuss some of the KEP results and compare them with those coming from other approaches.
A semi-inverse variational method for generating the bound state energy eigenvalues in a quantum system: the Dirac Coulomb type-equation

NASA Astrophysics Data System (ADS)

Libarir, K.; Zerarka, A.

2018-05-01

Exact eigenspectra and eigenfunctions of the Dirac quantum equation are established using the semi-inverse variational method. This method improves of a considerable manner the efficiency and accuracy of results compared with the other usual methods much argued in the literature. Some applications for different state configurations are proposed to concretize the method.
Variationally Optimized Free-Energy Flooding for Rate Calculation.

PubMed

McCarty, James; Valsson, Omar; Tiwary, Pratyush; Parrinello, Michele

2015-08-14

We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to construct a bias potential as a function of several collective variables that is designed to flood the associated free energy surface up to a predefined level. The resulting bias potential effectively accelerates transitions between metastable free energy minima while ensuring bias-free transition states, thus allowing accurate kinetic rates to be obtained. We test the method on a few illustrative systems for which we obtain an order of magnitude improvement in efficiency relative to previous approaches and several orders of magnitude relative to unbiased molecular dynamics. We expect an even larger improvement in more complex systems. This and the ability of the variational approach to deal efficiently with a large number of collective variables will greatly enhance the scope of these calculations. This work is a vindication of the potential that the variational principle has if applied in innovative ways.
An Efficient Power Regeneration and Drive Method of an Induction Motor by Means of an Optimal Torque Derived by Variational Method

NASA Astrophysics Data System (ADS)

Inoue, Kaoru; Ogata, Kenji; Kato, Toshiji

When the motor speed is reduced by using a regenerative brake, the mechanical energy of rotation is converted to the electrical energy. When the regenerative torque is large, the corresponding current increases so that the copper loss also becomes large. On the other hand, the damping effect of rotation increases according to the time elapse when the regenerative torque is small. In order to use the limited energy effectively, an optimal regenerative torque should be discussed in order to regenerate electrical energy as much as possible. This paper proposes a design methodology of a regenerative torque for an induction motor to maximize the regenerative electric energy by means of the variational method. Similarly, an optimal torque for acceleration is derived in order to minimize the energy to drive. Finally, an efficient motor drive system with the proposed optimal torque and the power storage system stabilizing the DC link voltage will be proposed. The effectiveness of the proposed methods are illustrated by both simulations and experiments.
Feasibility of antihydrogen atom containment in helium: a problem of electron-positron correlation investigated by the Monte Carol method

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

Jackman, T.M.

1987-01-01

A theoretical investigation of the interaction potential between the helium atom and the antihydrogen atom was performed for the purpose of determining the feasibility of antihydrogen atom containment. The interaction potential showed an energy barrier to collapse of this system. A variational estimate of the height of this energy barrier and estimates of lifetime with respect to electron-positron annihilation were determined by the Variational Monte Carlo method. This calculation allowed for an improvement over an SCF result through the inclusion of explicit correlation factors in the trial wave function. An estimate of the correlation energy of this system was determinedmore » by the Green's Function Monte Carlo (GFMC) method.« less
Perturbation theory corrections to the two-particle reduced density matrix variational method.

PubMed

Juhasz, Tamas; Mazziotti, David A

2004-07-15

In the variational 2-particle-reduced-density-matrix (2-RDM) method, the ground-state energy is minimized with respect to the 2-particle reduced density matrix, constrained by N-representability conditions. Consider the N-electron Hamiltonian H(lambda) as a function of the parameter lambda where we recover the Fock Hamiltonian at lambda=0 and we recover the fully correlated Hamiltonian at lambda=1. We explore using the accuracy of perturbation theory at small lambda to correct the 2-RDM variational energies at lambda=1 where the Hamiltonian represents correlated atoms and molecules. A key assumption in the correction is that the 2-RDM method will capture a fairly constant percentage of the correlation energy for lambda in (0,1] because the nonperturbative 2-RDM approach depends more significantly upon the nature rather than the strength of the two-body Hamiltonian interaction. For a variety of molecules we observe that this correction improves the 2-RDM energies in the equilibrium bonding region, while the 2-RDM energies at stretched or nearly dissociated geometries, already highly accurate, are not significantly changed. At equilibrium geometries the corrected 2-RDM energies are similar in accuracy to those from coupled-cluster singles and doubles (CCSD), but at nonequilibrium geometries the 2-RDM energies are often dramatically more accurate as shown in the bond stretching and dissociation data for water and nitrogen. (c) 2004 American Institute of Physics.
Analysis of the effect of waste's particle size variations on biodrying method

NASA Astrophysics Data System (ADS)

Kristanto, Gabriel Andari; Zikrina, Masayu Nadiya

2017-11-01

The use of municipal solid waste as energy source can be a solution for Indonesia's increasing energy demand. However, its high moisture content limits the use of solid waste as energy. Biodrying is a method of lowering wastes' moisture content using biological process. This study investigated the effect of wastes' particle size variations on biodrying method. The experiment was performed on 3 lab-scale reactors with the same specifications. Organic wastes with the composition of 50% vegetable wastes and 50% garden wastes were used as substrates. The feedstock was manually shredded into 3 size variations, which were 10 - 40 mm, 50 - 80 mm, and 100 - 300 mm. The experiment lasted for 21 days. After 21 days, it was shown that the waste with the size of 100 - 300 mm has the lowest moisture content, which is 50.99%, and the volatile solids content is still 74.3% TS. This may be caused by the higher free air space of the reactor with the bigger sized substrate.
Tunnel effect measuring systems and particle detectors

NASA Technical Reports Server (NTRS)

Kaiser, William J. (Inventor); Waltman, Steven B. (Inventor); Kenny, Thomas W. (Inventor)

1994-01-01

Methods and apparatus for measuring gravitational and inertial forces, magnetic fields, or wave or radiant energy acting on an object or fluid in space provide an electric tunneling current through a gap between an electrode and that object or fluid in space and vary that gap with any selected one of such forces, magnetic fields, or wave or radiant energy acting on that object or fluid. These methods and apparatus sense a corresponding variation in an electric property of that gap and determine the latter force, magnetic fields, or wave or radiant energy in response to that corresponding variation, and thereby sense or measure such parameters as acceleration, position, particle mass, velocity, magnetic field strength, presence or direction, or wave or radiant energy intensity, presence or direction.
Tunnel effect measuring systems and particle detectors

NASA Technical Reports Server (NTRS)

Kaiser, William J. (Inventor); Waltman, Steven B. (Inventor); Kenny, Thomas W. (Inventor)

1993-01-01

Methods and apparatus for measuring gravitational and inertial forces, magnetic fields, or wave or radiant energy acting on an object or fluid in space provide an electric tunneling current through a gap between an electrode and that object or fluid in space and vary that gap with any selected one of such forces, magnetic fields, or wave or radiant energy acting on that object or fluid. These methods and apparatus sense a corresponding variation in an electric property of that gap and determine the latter force, magnetic fields, or wave or radiant energy in response to that corresponding variation, and thereby sense or measure such parameters as acceleration, position, particle mass, velocity, magnetic field strength, presence or direction, or wave or radiant energy intensity, presence or direction.
Long-term sampling of CO(2) from waste-to-energy plants: (14)C determination methodology, data variation and uncertainty.

PubMed

Fuglsang, Karsten; Pedersen, Niels Hald; Larsen, Anna Warberg; Astrup, Thomas Fruergaard

2014-02-01

A dedicated sampling and measurement method was developed for long-term measurements of biogenic and fossil-derived CO(2) from thermal waste-to-energy processes. Based on long-term sampling of CO(2) and (14)C determination, plant-specific emission factors can be determined more accurately, and the annual emission of fossil CO(2) from waste-to-energy plants can be monitored according to carbon trading schemes and renewable energy certificates. Weekly and monthly measurements were performed at five Danish waste incinerators. Significant variations between fractions of biogenic CO(2) emitted were observed, not only over time, but also between plants. From the results of monthly samples at one plant, the annual mean fraction of biogenic CO(2) was found to be 69% of the total annual CO(2) emissions. From weekly samples, taken every 3 months at the five plants, significant seasonal variations in biogenic CO(2) emissions were observed (between 56% and 71% biogenic CO(2)). These variations confirmed that biomass fractions in the waste can vary considerably, not only from day to day but also from month to month. An uncertainty budget for the measurement method itself showed that the expanded uncertainty of the method was ± 4.0 pmC (95 % confidence interval) at 62 pmC. The long-term sampling method was found to be useful for waste incinerators for determination of annual fossil and biogenic CO(2) emissions with relatively low uncertainty.
How to calculate H3 better.

PubMed

Pavanello, Michele; Tung, Wei-Cheng; Adamowicz, Ludwik

2009-11-14

Efficient optimization of the basis set is key to achieving a very high accuracy in variational calculations of molecular systems employing basis functions that are explicitly dependent on the interelectron distances. In this work we present a method for a systematic enlargement of basis sets of explicitly correlated functions based on the iterative-complement-interaction approach developed by Nakatsuji [Phys. Rev. Lett. 93, 030403 (2004)]. We illustrate the performance of the method in the variational calculations of H(3) where we use explicitly correlated Gaussian functions with shifted centers. The total variational energy (-1.674 547 421 Hartree) and the binding energy (-15.74 cm(-1)) obtained in the calculation with 1000 Gaussians are the most accurate results to date.
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.
Variational study on the vibrational level structure and IVR behavior of highly vibrationally excited S0 formaldehyde.

PubMed

Rashev, Svetoslav; Moule, David C

2012-02-15

We perform large scale converged variational vibrational calculations on S(0) formaldehyde up to very high excess vibrational energies (E(v)), E(v)∼17,000cm(-1), using our vibrational method, consisting of a specific search/selection/Lanczos iteration procedure. Using the same method we investigate the vibrational level structure and intramolecular vibrational redistribution (IVR) characteristics for various vibrational levels in this energy range in order to assess the onset of IVR. Copyright © 2011 Elsevier B.V. All rights reserved.
A variational algebraic method used to study the full vibrational spectra and dissociation energies of some specific diatomic systems.

PubMed

Zhang, Yi; Sun, Weiguo; Fu, Jia; Fan, Qunchao; Ma, Jie; Xiao, Liantuan; Jia, Suotang; Feng, Hao; Li, Huidong

2014-01-03

The algebraic method (AM) proposed by Sun et al. is improved to be a variational AM (VAM) to offset the possible experimental errors and to adapt to the individual energy expansion nature of different molecular systems. The VAM is used to study the full vibrational spectra {Eυ} and the dissociation energies De of (4)HeH(+)-X(1)Σ(+), (7)Li2-1(3)Δg,Na2-C(1)Πu,NaK-7(1)Π, Cs2-B(1)Πu and (79)Br2-β1g((3)P2) diatomic electronic states. The results not only precisely reproduce all known experimental vibrational energies, but also predict correct dissociation energies and all unknown high-lying levels that may not be given by the original AM or other numerical methods or experimental methods. The analyses and the skill suggested here might be useful for other numerical simulations and theoretical fittings using known data that may carry inevitable errors. Copyright © 2013. Published by Elsevier B.V.
The Hyperfine Structure of the Ground State in the Muonic Helium Atoms

NASA Astrophysics Data System (ADS)

Aznabayev, D. T.; Bekbaev, A. K.; Korobov, V. I.

2018-05-01

Non-relativistic ionization energies 3He2+μ-e- and 4He2+μ-e- of helium-muonic atoms are calculated for ground states. The calculations are based on the variational method of the exponential expansion. Convergence of the variational energies is studied by an increasing of a number of the basis functions N. This allows to claim that the obtained energy values have 26 significant digits for ground states. With the obtained results we calculate hyperfine splitting of the muonic helium atoms.
The calculation of the contributions to low energy e+H2 scattering from sigma u+ and Pion u symmetries using the Kohn variational method

NASA Technical Reports Server (NTRS)

Armour, E. A. G.; Baker, D. J.; Plummer, M.

1990-01-01

Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson.

A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.

PubMed

Wong, Kin-Yiu; Gao, Jiali

2008-09-09

In this paper, we describe an automated integration-free path-integral (AIF-PI) method, based on Kleinert's variational perturbation (KP) theory, to treat internuclear quantum-statistical effects in molecular systems. We have developed an analytical method to obtain the centroid potential as a function of the variational parameter in the KP theory, which avoids numerical difficulties in path-integral Monte Carlo or molecular dynamics simulations, especially at the limit of zero-temperature. Consequently, the variational calculations using the KP theory can be efficiently carried out beyond the first order, i.e., the Giachetti-Tognetti-Feynman-Kleinert variational approach, for realistic chemical applications. By making use of the approximation of independent instantaneous normal modes (INM), the AIF-PI method can readily be applied to many-body systems. Previously, we have shown that in the INM approximation, the AIF-PI method is accurate for computing the quantum partition function of a water molecule (3 degrees of freedom) and the quantum correction factor for the collinear H(3) reaction rate (2 degrees of freedom). In this work, the accuracy and properties of the KP theory are further investigated by using the first three order perturbations on an asymmetric double-well potential, the bond vibrations of H(2), HF, and HCl represented by the Morse potential, and a proton-transfer barrier modeled by the Eckart potential. The zero-point energy, quantum partition function, and tunneling factor for these systems have been determined and are found to be in excellent agreement with the exact quantum results. Using our new analytical results at the zero-temperature limit, we show that the minimum value of the computed centroid potential in the KP theory is in excellent agreement with the ground state energy (zero-point energy) and the position of the centroid potential minimum is the expectation value of particle position in wave mechanics. The fast convergent property of the KP theory is further examined in comparison with results from the traditional Rayleigh-Ritz variational approach and Rayleigh-Schrödinger perturbation theory in wave mechanics. The present method can be used for thermodynamic and quantum dynamic calculations, including to systematically determine the exact value of zero-point energy and to study kinetic isotope effects for chemical reactions in solution and in enzymes.
Nonperturbative calculations in the framework of variational perturbation theory in QCD

NASA Astrophysics Data System (ADS)

Solovtsova, O. P.

2017-07-01

We discuss applications of the method based on the variational perturbation theory to perform calculations down to the lowest energy scale. The variational series is different from the conventional perturbative expansion and can be used to go beyond the weak-coupling regime. We apply this method to investigate the Borel representation of the light Adler function constructed from the τ data and to determine the residual condensates. It is shown that within the method suggested the optimal values of these lower dimension condensates are close to zero.
Systematic Convergence in Applying Variational Method to Double-Well Potential

ERIC Educational Resources Information Center

Mei, Wai-Ning

2016-01-01

In this work, we demonstrate the application of the variational method by computing the ground- and first-excited state energies of a double-well potential. We start with the proper choice of the trial wave functions using optimized parameters, and notice that accurate expectation values in excellent agreement with the numerical results can be…
Surface energy and surface stress on vicinals by revisiting the Shuttleworth relation

NASA Astrophysics Data System (ADS)

Hecquet, Pascal

2018-04-01

In 1998 [Surf. Sci. 412/413, 639 (1998)], we showed that the step stress on vicinals varies as 1/L, L being the distance between steps, while the inter-step interaction energy primarily follows the law as 1/L2 from the well-known Marchenko-Parshin model. In this paper, we give a better understanding of the interaction term of the step stress. The step stress is calculated with respect to the nominal surface stress. Consequently, we calculate the diagonal surface stresses in both the vicinal system (x, y, z) where z is normal to the vicinal and the projected system (x, b, c) where b is normal to the nominal terrace. Moreover, we calculate the surface stresses by using two methods: the first called the 'Zero' method, from the surface pressure forces and the second called the 'One' method, by homogeneously deforming the vicinal in the parallel direction, x or y, and by calculating the surface energy excess proportional to the deformation. By using the 'One' method on the vicinal Cu(0 1 M), we find that the step deformations, due to the applied deformation, vary as 1/L by the same factor for the tensor directions bb and cb, and by twice the same factor for the parallel direction yy. Due to the vanishing of the surface stress normal to the vicinal, the variation of the step stress in the direction yy is better described by using only the step deformation in the same direction. We revisit the Shuttleworth formula, for while the variation of the step stress in the direction xx is the same between the two methods, the variation in the direction yy is higher by 76% for the 'Zero' method with respect to the 'One' method. In addition to the step energy, we confirm that the variation of the step stress must be taken into account for the understanding of the equilibrium of vicinals when they are not deformed.
Comparison of variational real-space representations of the kinetic energy operator

NASA Astrophysics Data System (ADS)

Skylaris, Chris-Kriton; Diéguez, Oswaldo; Haynes, Peter D.; Payne, Mike C.

2002-08-01

We present a comparison of real-space methods based on regular grids for electronic structure calculations that are designed to have basis set variational properties, using as a reference the conventional method of finite differences (a real-space method that is not variational) and the reciprocal-space plane-wave method which is fully variational. We find that a definition of the finite-difference method [P. Maragakis, J. Soler, and E. Kaxiras, Phys. Rev. B 64, 193101 (2001)] satisfies one of the two properties of variational behavior at the cost of larger errors than the conventional finite-difference method. On the other hand, a technique which represents functions in a number of plane waves which is independent of system size closely follows the plane-wave method and therefore also the criteria for variational behavior. Its application is only limited by the requirement of having functions strictly localized in regions of real space, but this is a characteristic of an increasing number of modern real-space methods, as they are designed to have a computational cost that scales linearly with system size.
SU-E-T-635: Quantitative Study On Beam Flatness Variation with Beam Energy Change

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

Li, J S; Eldib, A; Ma, C

2014-06-15

Purpose: Beam flatness check has been proposed for beam energy check for photon beams with flattering filters. In this work, beam flatness change with beam energy was investigated quantitatively using the Monte Carlo method and its significance was compared with depth dose curve change. Methods: Monte Carlo simulations for a linear accelerator with flattering filter were performed with different initial electron energies for photon beams of 6MV and 10MV. Dose calculations in a water phantom were then perform with the phase space files obtained from the simulations. The beam flatness was calculated based on the dose profile at 10 cmmore » depth for all the beams with different initial electron energies. The percentage depth dose (PDD) curves were also analyzed. The dose at 10cm depth (D10) and the ratio of the dose at 10cm and 20cm depth (D10/D20) and their change with the beam energy were calculated and compared with the beam flatness variation. Results: It was found that the beam flatness variation with beam energy change was more significant than the change of D10 and the ratio between D10 and D20 for both 6MV and 10MV beams. Half MeV difference on the initial electron beam energy brought in at least 20% variation on the beam flatness but only half percent change on the ratio of D10 and D20. The change of D10 or D20 alone is even less significant. Conclusion: The beam energy impact on PDD is less significant than that on the beam flatness. If the PDD is used for checking the beam energy, uncertainties of the measurement could possibly disguise its change. Beam flatness changes more significantly with beam energy and therefore it can be used for monitoring the energy change for photon beams with flattering filters. However, other factors which may affect the beam flatness should be watched as well.« less
Design of Intelligent Hydraulic Excavator Control System Based on PID Method

NASA Astrophysics Data System (ADS)

Zhang, Jun; Jiao, Shengjie; Liao, Xiaoming; Yin, Penglong; Wang, Yulin; Si, Kuimao; Zhang, Yi; Gu, Hairong

Most of the domestic designed hydraulic excavators adopt the constant power design method and set 85%~90% of engine power as the hydraulic system adoption power, it causes high energy loss due to mismatching of power between the engine and the pump. While the variation of the rotational speed of engine could sense the power shift of the load, it provides a new method to adjust the power matching between engine and pump through engine speed. Based on negative flux hydraulic system, an intelligent hydraulic excavator control system was designed based on rotational speed sensing method to improve energy efficiency. The control system was consisted of engine control module, pump power adjusted module, engine idle module and system fault diagnosis module. Special PLC with CAN bus was used to acquired the sensors and adjusts the pump absorption power according to load variation. Four energy saving control strategies with constant power method were employed to improve the fuel utilization. Three power modes (H, S and L mode) were designed to meet different working status; Auto idle function was employed to save energy through two work status detected pressure switches, 1300rpm was setting as the idle speed according to the engine consumption fuel curve. Transient overload function was designed for deep digging within short time without spending extra fuel. An increasing PID method was employed to realize power matching between engine and pump, the rotational speed's variation was taken as the PID algorithm's input; the current of proportional valve of variable displacement pump was the PID's output. The result indicated that the auto idle could decrease fuel consumption by 33.33% compared to work in maximum speed of H mode, the PID control method could take full use of maximum engine power at each power mode and keep the engine speed at stable range. Application of rotational speed sensing method provides a reliable method to improve the excavator's energy efficiency and realize power match between pump and engine.
Variational and PDE-Based Methods for Big Data Analysis, Classification and Image Processing Using Graphs

DTIC Science & Technology

2015-01-01

explain the accuracy and speed increase. Exploring the underlying connections of the energy evolution of these methods and the energy landscape for the...unwanted trivial global minimizers from the energy landscape . Note that the second eigenvector of the Laplacian already provides a solution to a cut...von Brecht. Convergence and energy landscape for Cheeger cut clustering. Advances in Neural Information Processing Systems, 25:1394– 1402, 2012. [13] X
A variation-perturbation method for atomic and molecular interactions. I - Theory. II - The interaction potential and van der Waals molecule for Ne-HF

NASA Astrophysics Data System (ADS)

Gallup, G. A.; Gerratt, J.

1985-09-01

The van der Waals energy between the two parts of a system is a very small fraction of the total electronic energy. In such cases, calculations have been based on perturbation theory. However, such an approach involves certain difficulties. For this reason, van der Waals energies have also been directly calculated from total energies. But such a method has definite limitations as to the size of systems which can be treated, and recently ab initio calculations have been combined with damped semiempirical long-range dispersion potentials to treat larger systems. In this procedure, large basis set superposition errors occur, which must be removed by the counterpoise method. The present investigation is concerned with an approach which is intermediate between the previously considered procedures. The first step in the new approach involves a variational calculation based upon valence bond functions. The procedure includes also the optimization of excited orbitals, and an approximation of atomic integrals and Hamiltonian matrix elements.
Simultaneous Noncontact Precision Imaging of Microstructural and Thickness Variation in Dielectric Materials Using Terahertz Energy

NASA Technical Reports Server (NTRS)

Roth, Don J.; Seebo, Jeffrey P.; Winfree, William P.

2008-01-01

This article describes a noncontact single-sided terahertz electromagnetic measurement and imaging method that simultaneously characterizes microstructural (egs. spatially-lateral density) and thickness variation in dielectric (insulating) materials. The method was demonstrated for two materials-Space Shuttle External Tank sprayed-on foam insulation and a silicon nitride ceramic. It is believed that this method can be used as an inspection method for current and future NASA thermal protection system and other dielectric material inspection applications, where microstructural and thickness variation require precision mapping. Scale-up to more complex shapes such as cylindrical structures and structures with beveled regions would appear to be feasible.
Adaptive Granulation-Based Prediction for Energy System of Steel Industry.

PubMed

Wang, Tianyu; Han, Zhongyang; Zhao, Jun; Wang, Wei

2018-01-01

The flow variation tendency of byproduct gas plays a crucial role for energy scheduling in steel industry. An accurate prediction of its future trends will be significantly beneficial for the economic profits of steel enterprise. In this paper, a long-term prediction model for the energy system is proposed by providing an adaptive granulation-based method that considers the production semantics involved in the fluctuation tendency of the energy data, and partitions them into a series of information granules. To fully reflect the corresponding data characteristics of the formed unequal-length temporal granules, a 3-D feature space consisting of the timespan, the amplitude and the linetype is designed as linguistic descriptors. In particular, a collaborative-conditional fuzzy clustering method is proposed to granularize the tendency-based feature descriptors and specifically measure the amplitude variation of industrial data which plays a dominant role in the feature space. To quantify the performance of the proposed method, a series of real-world industrial data coming from the energy data center of a steel plant is employed to conduct the comparative experiments. The experimental results demonstrate that the proposed method successively satisfies the requirements of the practically viable prediction.
Discrete Variational Approach for Modeling Laser-Plasma Interactions

NASA Astrophysics Data System (ADS)

Reyes, J. Paxon; Shadwick, B. A.

2014-10-01

The traditional approach for fluid models of laser-plasma interactions begins by approximating fields and derivatives on a grid in space and time, leading to difference equations that are manipulated to create a time-advance algorithm. In contrast, by introducing the spatial discretization at the level of the action, the resulting Euler-Lagrange equations have particular differencing approximations that will exactly satisfy discrete versions of the relevant conservation laws. For example, applying a spatial discretization in the Lagrangian density leads to continuous-time, discrete-space equations and exact energy conservation regardless of the spatial grid resolution. We compare the results of two discrete variational methods using the variational principles from Chen and Sudan and Brizard. Since the fluid system conserves energy and momentum, the relative errors in these conserved quantities are well-motivated physically as figures of merit for a particular method. This work was supported by the U. S. Department of Energy under Contract No. DE-SC0008382 and by the National Science Foundation under Contract No. PHY-1104683.
Maxwell–Dirac stress–energy tensor in terms of Fierz bilinear currents

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

Inglis, Shaun, E-mail: sminglis@utas.edu.au; Jarvis, Peter, E-mail: Peter.Jarvis@utas.edu.au

We analyse the stress–energy tensor for the self-coupled Maxwell–Dirac system in the bilinear current formalism, using two independent approaches. The first method used is that attributed to Belinfante: starting from the spinor form of the action, the well-known canonical stress–energy tensor is augmented, by extending the Noether symmetry current to include contributions from the Lorentz group, to a manifestly symmetric form. This form admits a transcription to bilinear current form. The second method used is the variational derivation based on the covariant coupling to general relativity. The starting point here at the outset is the transcription of the action using,more » as independent field variables, both the bilinear currents, together with a gauge invariant vector field (a proxy for the electromagnetic vector potential). A central feature of the two constructions is that they both involve the mapping of the Dirac contribution to the stress–energy from the spinor fields to the equivalent set of bilinear tensor currents, through the use of appropriate Fierz identities. Although this mapping is done at quite different stages, nonetheless we find that the two forms of the bilinear stress–energy tensor agree. Finally, as an application, we consider the reduction of the obtained stress–energy tensor in bilinear form, under the assumption of spherical symmetry. -- Highlights: •Maxwell–Dirac stress–energy tensor derived in manifestly gauge invariant bilinear form. •Dirac spinor Belinfante tensor transcribed to bilinear fields via Fierz mapping. •Variational stress–energy obtained via bilinearized action, in contrast to Belinfante case. •Independent derivations via the Belinfante and variational methods agree, as required. •Spherical symmetry reduction given as a working example for wider applications.« less
Global sensitivity analysis in wind energy assessment

NASA Astrophysics Data System (ADS)

Tsvetkova, O.; Ouarda, T. B.

2012-12-01

Wind energy is one of the most promising renewable energy sources. Nevertheless, it is not yet a common source of energy, although there is enough wind potential to supply world's energy demand. One of the most prominent obstacles on the way of employing wind energy is the uncertainty associated with wind energy assessment. Global sensitivity analysis (SA) studies how the variation of input parameters in an abstract model effects the variation of the variable of interest or the output variable. It also provides ways to calculate explicit measures of importance of input variables (first order and total effect sensitivity indices) in regard to influence on the variation of the output variable. Two methods of determining the above mentioned indices were applied and compared: the brute force method and the best practice estimation procedure In this study a methodology for conducting global SA of wind energy assessment at a planning stage is proposed. Three sampling strategies which are a part of SA procedure were compared: sampling based on Sobol' sequences (SBSS), Latin hypercube sampling (LHS) and pseudo-random sampling (PRS). A case study of Masdar City, a showcase of sustainable living in the UAE, is used to exemplify application of the proposed methodology. Sources of uncertainty in wind energy assessment are very diverse. In the case study the following were identified as uncertain input parameters: the Weibull shape parameter, the Weibull scale parameter, availability of a wind turbine, lifetime of a turbine, air density, electrical losses, blade losses, ineffective time losses. Ineffective time losses are defined as losses during the time when the actual wind speed is lower than the cut-in speed or higher than the cut-out speed. The output variable in the case study is the lifetime energy production. Most influential factors for lifetime energy production are identified with the ranking of the total effect sensitivity indices. The results of the present research show that the brute force method is best for wind assessment purpose, SBSS outperforms other sampling strategies in the majority of cases. The results indicate that the Weibull scale parameter, turbine lifetime and Weibull shape parameter are the three most influential variables in the case study setting. The following conclusions can be drawn from these results: 1) SBSS should be recommended for use in Monte Carlo experiments, 2) The brute force method should be recommended for conducting sensitivity analysis in wind resource assessment, and 3) Little variation in the Weibull scale causes significant variation in energy production. The presence of the two distribution parameters in the top three influential variables (the Weibull shape and scale) emphasizes the importance of accuracy of (a) choosing the distribution to model wind regime at a site and (b) estimating probability distribution parameters. This can be labeled as the most important conclusion of this research because it opens a field for further research, which the authors see could change the wind energy field tremendously.
Generation of electromagnetic energy in a magnetic cumulation generator with the use of inductively coupled circuits with a variable coupling coefficient

NASA Astrophysics Data System (ADS)

Gilev, S. D.; Prokopiev, V. S.

2017-07-01

A method of generation of electromagnetic energy and magnetic flux in a magnetic cumulation generator is proposed. The method is based on dynamic variation of the circuit coupling coefficient. This circuit is compared with other available circuits of magnetic energy generation with the help of magnetic cumulation (classical magnetic cumulation generator, generator with transformer coupling, and generator with a dynamic transformer). It is demonstrated that the proposed method allows obtaining high values of magnetic energy. The proposed circuit is found to be more effective than the known transformer circuit. Experiments on electromagnetic energy generation are performed, which demonstrate the efficiency of the proposed method.
A Tutorial Review on Fractal Spacetime and Fractional Calculus

NASA Astrophysics Data System (ADS)

He, Ji-Huan

2014-11-01

This tutorial review of fractal-Cantorian spacetime and fractional calculus begins with Leibniz's notation for derivative without limits which can be generalized to discontinuous media like fractal derivative and q-derivative of quantum calculus. Fractal spacetime is used to elucidate some basic properties of fractal which is the foundation of fractional calculus, and El Naschie's mass-energy equation for the dark energy. The variational iteration method is used to introduce the definition of fractional derivatives. Fractal derivative is explained geometrically and q-derivative is motivated by quantum mechanics. Some effective analytical approaches to fractional differential equations, e.g., the variational iteration method, the homotopy perturbation method, the exp-function method, the fractional complex transform, and Yang-Laplace transform, are outlined and the main solution processes are given.
SU-F-T-70: A High Dose Rate Total Skin Electron Irradiation Technique with A Specific Inter-Film Variation Correction Method for Very Large Electron Beam Fields

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

Yang, X; Rosenfield, J; Dong, X

2016-06-15

Purpose: Rotational total skin electron irradiation (RTSEI) is used in the treatment of cutaneous T-cell lymphoma. Due to inter-film uniformity variations the dosimetry measurement of a large electron beam of a very low energy is challenging. This work provides a method to improve the accuracy of flatness and symmetry for a very large treatment field of low electron energy used in dual beam RTSEI. Methods: RTSEI is delivered by dual angles field a gantry of ±20 degrees of 270 to cover the upper and the lower halves of the patient body with acceptable beam uniformity. The field size is inmore » the order of 230cm in vertical height and 120 cm in horizontal width and beam energy is a degraded 6 MeV (6 mm of PMMA spoiler). We utilized parallel plate chambers, Gafchromic films and OSLDs as a measuring devices for absolute dose, B-Factor, stationary and rotational percent depth dose and beam uniformity. To reduce inter-film dosimetric variation we introduced a new specific correction method to analyze beam uniformity. This correction method uses some image processing techniques combining film value before and after radiation dose to compensate the inter-variation dose response differences among films. Results: Stationary and rotational depth of dose demonstrated that the Rp is 2 cm for rotational and the maximum dose is shifted toward the surface (3mm). The dosimetry for the phantom showed that dose uniformity reduced to 3.01% for the vertical flatness and 2.35% for horizontal flatness after correction thus achieving better flatness and uniformity. The absolute dose readings of calibrated films after our correction matched with the readings from OSLD. Conclusion: The proposed correction method for Gafchromic films will be a useful tool to correct inter-film dosimetric variation for the future clinical film dosimetry verification in very large fields, allowing the optimizations of other parameters.« less
Determination of wave-function functionals: The constrained-search variational method

NASA Astrophysics Data System (ADS)

Pan, Xiao-Yin; Sahni, Viraht; Massa, Lou

2005-09-01

In a recent paper [Phys. Rev. Lett. 93, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function ψ to be a functional of functions χ , ψ=ψ[χ] , rather than a function. A constrained search is first performed over all functions χ such that the wave-function functional ψ[χ] satisfies a physical constraint or leads to the known value of an observable. A rigorous upper bound to the energy is then obtained via the variational principle. In this paper we generalize the constrained-search variational method, applicable to both ground and excited states, to the determination of arbitrary Hermitian single-particle operators as applied to two-electron atomic and ionic systems. We construct analytical three-parameter ground-state functionals for the H- ion and the He atom through the constraint of normalization. We present the results for the total energy E , the expectations of the single-particle operators W=∑irin , n=-2,-1,1,2 , W=∑iδ(ri) , and W=∑iδ(ri-r) , the structure of the nonlocal Coulomb hole charge ρc(rr') , and the expectations of the two particle operators u2,u,1/u,1/u2 , where u=∣ri-rj∣ . The results for all the expectation values are remarkably accurate when compared with the 1078-parameter wave function of Pekeris, and other wave functions that are not functionals. We conclude by describing our current work on how the constrained-search variational method in conjunction with quantal density-functional theory is being applied to the many-electron case.
Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin

PubMed Central

Shaffer, Patrick; Valsson, Omar; Parrinello, Michele

2016-01-01

The capabilities of molecular simulations have been greatly extended by a number of widely used enhanced sampling methods that facilitate escaping from metastable states and crossing large barriers. Despite these developments there are still many problems which remain out of reach for these methods which has led to a vigorous effort in this area. One of the most important problems that remains unsolved is sampling high-dimensional free-energy landscapes and systems that are not easily described by a small number of collective variables. In this work we demonstrate a new way to compute free-energy landscapes of high dimensionality based on the previously introduced variationally enhanced sampling, and we apply it to the miniprotein chignolin. PMID:26787868
A new multigroup method for cross-sections that vary rapidly in energy

DOE PAGES

Haut, Terry Scot; Ahrens, Cory D.; Jonko, Alexandra; ...

2016-11-04

Here, we present a numerical method for solving the time-independent thermal radiative transfer (TRT) equation or the neutron transport (NT) equation when the opacity (cross-section) varies rapidly in frequency (energy) on the microscale ε; ε corresponds to the characteristic spacing between absorption lines or resonances, and is much smaller than the macroscopic frequency (energy) variation of interest. The approach is based on a rigorous homogenization of the TRT/NT equation in the frequency (energy) variable. Discretization of the homogenized TRT/NT equation results in a multigroup-type system, and can therefore be solved by standard methods.

Generalized variational approach to Kim-Gordon electron gas theory for ionic crystals

NASA Astrophysics Data System (ADS)

Ivanov, O. V.; Maksimov, E. G.

1996-01-01

The generalized approach to the Kim-Gordon electron gas model is proposed. The total density of a crystal is considered as a superposition of densities of individual overlapping ions. The possible distortions of individual ion densities are calculated in the presence of some auxiliary external potentials. The real values of these distortions are calculated by a variational method from the minimum total energy of a crystal. The proper prescription of the ion self-energy with a distorted density is given using the method elaborated in the nonequilibrium thermodynamics. Some examples of the calculation for phonon frequencies are presented and demonstrate a good agreement with experimental data.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Brizard, Alain J.; Tronci, Cesare

The variational formulations of guiding-center Vlasov-Maxwell theory based on Lagrange, Euler, and Euler-Poincaré variational principles are presented. Each variational principle yields a different approach to deriving guiding-center polarization and magnetization effects into the guiding-center Maxwell equations. The conservation laws of energy, momentum, and angular momentum are also derived by Noether method, where the guiding-center stress tensor is now shown to be explicitly symmetric.
Influence of Γ-X band mixing on the excited donor in a parabolic quantum well

NASA Astrophysics Data System (ADS)

Raghuvaran, T.; Shanthi, R. Vijaya; D'Reuben, A. Merwyn Jasper; Nithiananthi, P.

2013-06-01

Equally spaced energy levels of Parabolic Quantum Well are perturbed due to the application of hydrostatic pressure. It will modify the electronic and optical behavior of high Potential devices. The variation of excited state donor binding energy due to Γ-X band mixing at critical cross over pressures in a Parabolic GaAs/AlxGa1-x As quantum well has been investigated in the effective mass approximation using variational method.
Spatial-temporal variation of marginal land suitable for energy plants from 1990 to 2010 in China

NASA Astrophysics Data System (ADS)

Jiang, Dong; Hao, Mengmeng; Fu, Jingying; Zhuang, Dafang; Huang, Yaohuan

2014-07-01

Energy plants are the main source of bioenergy which will play an increasingly important role in future energy supplies. With limited cultivated land resources in China, the development of energy plants may primarily rely on the marginal land. In this study, based on the land use data from 1990 to 2010(every 5 years is a period) and other auxiliary data, the distribution of marginal land suitable for energy plants was determined using multi-factors integrated assessment method. The variation of land use type and spatial distribution of marginal land suitable for energy plants of different decades were analyzed. The results indicate that the total amount of marginal land suitable for energy plants decreased from 136.501 million ha to 114.225 million ha from 1990 to 2010. The reduced land use types are primarily shrub land, sparse forest land, moderate dense grassland and sparse grassland, and large variation areas are located in Guangxi, Tibet, Heilongjiang, Xinjiang and Inner Mongolia. The results of this study will provide more effective data reference and decision making support for the long-term planning of bioenergy resources.
Study of effects of size and Ga mole content of In1-xGax As / GaAs quantum ring on excitonic properties using the variational calculation

NASA Astrophysics Data System (ADS)

Ben Mansour, Afef; Kehili, Mohamed Souhail; Melliti, Adnen; Maaref, Mohamed Ali

2017-10-01

This work aims to calculate the energy spectrum of semiconductor In1-xGax As / GaAs Quantum Ring (QR) using a three-dimensional model. The latter is modeled by a truncated torus residing on a thin In1-xWLGaxWL As wetting layer (WL). The main novelty of this work is to calculate electron and hole ground state energy using a variational method. The lattice-mismatch strain effect and the charge carrier confinement profile were considered in the calculation. For electron, the energy dependence of the effective mass was taken into account in solving the Schrödinger equation using the single band effective mass approximation. Moreover, variational estimate of the excitonic binding energy and the oscillator strength as a function of the QR radial width and Ga mole content were reported.
Generalized Jastrow variational method for liquid3He-4He mixtures at T=0 K

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, K.

1989-07-01

The ground state energy of a dilute solution of mass-3 fermions in liquid4He is analyzed by a variational procedure based on the Jastrow many body theory. The antisymmetry of the wave function for fermions is incorporated following the procedure given by Lado, Inguva, and Smith. A set of coupled integrodifferential equations is solved in the hypernetted chain approximation yielding expressions for the binding energy of3He-4He mixtures; the radial distribution function is given together with the total energy for various values of density and the interparticle separation r s.
A Multi-Variate Fit to the Chemical Composition of the Cosmic-Ray Spectrum

NASA Astrophysics Data System (ADS)

Eisch, Jonathan

Since the discovery of cosmic rays over a century ago, evidence of their origins has remained elusive. Deflected by galactic magnetic fields, the only direct evidence of their origin and propagation remain encoded in their energy distribution and chemical composition. Current models of galactic cosmic rays predict variations of the energy distribution of individual elements in an energy region around 3x1015 eV known as the knee. This work presents a method to measure the energy distribution of individual elemental groups in the knee region and its application to a year of data from the IceCube detector. The method uses cosmic rays detected by both IceTop, the surface-array component, and the deep-ice component of IceCube during the 2009-2010 operation of the IC-59 detector. IceTop is used to measure the energy and the relative likelihood of the mass composition using the signal from the cosmic-ray induced extensive air shower reaching the surface. IceCube, 1.5 km below the surface, measures the energy of the high-energy bundle of muons created in the very first interactions after the cosmic ray enters the atmosphere. These event distributions are fit by a constrained model derived from detailed simulations of cosmic rays representing five chemical elements. The results of this analysis are evaluated in terms of the theoretical uncertainties in cosmic-ray interactions and seasonal variations in the atmosphere. The improvements in high-energy cosmic ray hadronic-interaction models informed by this analysis, combined with increased data from subsequent operation of the IceCube detector, could provide crucial limits on the origin of cosmic rays and their propagation through the galaxy. In the course of developing this method, a number of analysis and statistical techniques were developed to deal with the difficulties inherent in this type of measurement. These include a composition-sensitive air shower reconstruction technique, a method to model simulated event distributions with limited statistics, and a method to optimize and estimate the error on a regularized fit.
WE-FG-207B-05: Iterative Reconstruction Via Prior Image Constrained Total Generalized Variation for Spectral CT

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

Niu, S; Zhang, Y; Ma, J

Purpose: To investigate iterative reconstruction via prior image constrained total generalized variation (PICTGV) for spectral computed tomography (CT) using fewer projections while achieving greater image quality. Methods: The proposed PICTGV method is formulated as an optimization problem, which balances the data fidelity and prior image constrained total generalized variation of reconstructed images in one framework. The PICTGV method is based on structure correlations among images in the energy domain and high-quality images to guide the reconstruction of energy-specific images. In PICTGV method, the high-quality image is reconstructed from all detector-collected X-ray signals and is referred as the broad-spectrum image. Distinctmore » from the existing reconstruction methods applied on the images with first order derivative, the higher order derivative of the images is incorporated into the PICTGV method. An alternating optimization algorithm is used to minimize the PICTGV objective function. We evaluate the performance of PICTGV on noise and artifacts suppressing using phantom studies and compare the method with the conventional filtered back-projection method as well as TGV based method without prior image. Results: On the digital phantom, the proposed method outperforms the existing TGV method in terms of the noise reduction, artifacts suppression, and edge detail preservation. Compared to that obtained by the TGV based method without prior image, the relative root mean square error in the images reconstructed by the proposed method is reduced by over 20%. Conclusion: The authors propose an iterative reconstruction via prior image constrained total generalize variation for spectral CT. Also, we have developed an alternating optimization algorithm and numerically demonstrated the merits of our approach. Results show that the proposed PICTGV method outperforms the TGV method for spectral CT.« less
Variational method for calculating the binding energy of the base state of an impurity D- centered on a quantum dot of GaAs-Ga1-xAlxAs

NASA Astrophysics Data System (ADS)

Durán-Flórez, F.; Caicedo, L. C.; Gonzalez, J. E.

2018-04-01

In quantum mechanics it is very difficult to obtain exact solutions, therefore, it is necessary to resort to tools and methods that facilitate the calculations of the solutions of these systems, one of these methods is the variational method that consists in proposing a wave function that depend on several parameters that are adjusted to get close to the exact solution. Authors in the past have performed calculations applying this method using exponential and Gaussian orbital functions with linear and quadratic correlation factors. In this paper, a Gaussian function with a linear correlation factor is proposed, for the calculation of the binding energy of an impurity D ‑ centered on a quantum dot of radius r, the Gaussian function is dependent on the radius of the quantum dot.
Calculation of effective atomic number and electron density of essential biomolecules for electron, proton, alpha particle and multi-energetic photon interactions

NASA Astrophysics Data System (ADS)

Kurudirek, Murat; Onaran, Tayfur

2015-07-01

Effective atomic numbers (Zeff) and electron densities (Ne) of some essential biomolecules have been calculated for total electron interaction, total proton interaction and total alpha particle interaction using an interpolation method in the energy region 10 keV-1 GeV. Also, the spectrum weighted Zeff for multi-energetic photons has been calculated using Auto-Zeff program. Biomolecules consist of fatty acids, amino acids, carbohydrates and basic nucleotides of DNA and RNA. Variations of Zeff and Ne with kinetic energy of ionizing charged particles and effective photon energies of heterogeneous sources have been studied for the given materials. Significant variations in Zeff and Ne have been observed through the entire energy region for electron, proton and alpha particle interactions. Non-uniform variation has been observed for protons and alpha particles in low and intermediate energy regions, respectively. The maximum values of Zeff have found to be in higher energies for total electron interaction whereas maximum values have found to be in relatively low energies for total proton and total alpha particle interactions. When it comes to the multi-energetic photon sources, it has to be noted that the highest Zeff values were found at low energy region where photoelectric absorption is the pre-dominant interaction process. The lowest values of Zeff have been shown in biomolecules such as stearic acid, leucine, mannitol and thymine, which have highest H content in their groups. Variation in Ne seems to be more or less the same with the variation in Zeff for the given materials as expected.
Demonstration of Systematic Improvements in Application of the Variational Method to Strongly Bound Potentials

ERIC Educational Resources Information Center

Ninemire, B.; Mei, W. N.

2004-01-01

In applying the variational method, six different sets of trial wave functions are used to calculate the ground state and first excited state energies of the strongly bound potentials, i.e. V(x)=x[2m], where m = 4, 5 and 6. It is shown that accurate results can be obtained from thorough analysis of the asymptotic behaviour of the solutions.…
σ -SCF: A Direct Energy-targeting Method To Mean-field Excited States

NASA Astrophysics Data System (ADS)

Ye, Hongzhou; Welborn, Matthew; Ricke, Nathan; van Voorhis, Troy

The mean-field solutions of electronic excited states are much less accessible than ground state (e.g. Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF, tend to fall into the lowest solution consistent with a given symmetry - a problem known as ``variational collapse''. In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states - ground or excited - are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H2, HF). This work was funded by a Grant from NSF (CHE-1464804).
Islanding detection technique using wavelet energy in grid-connected PV system

NASA Astrophysics Data System (ADS)

Kim, Il Song

2016-08-01

This paper proposes a new islanding detection method using wavelet energy in a grid-connected photovoltaic system. The method detects spectral changes in the higher-frequency components of the point of common coupling voltage and obtains wavelet coefficients by multilevel wavelet analysis. The autocorrelation of the wavelet coefficients can clearly identify islanding detection, even in the variations of the grid voltage harmonics during normal operating conditions. The advantage of the proposed method is that it can detect islanding condition the conventional under voltage/over voltage/under frequency/over frequency methods fail to detect. The theoretical method to obtain wavelet energies is evolved and verified by the experimental result.
Accuracy evaluation of distance inverse square law in determining virtual electron source location in Siemens Primus linac.

PubMed

Douk, Hamid Shafaei; Aghamiri, Mahmoud Reza; Ghorbani, Mahdi; Farhood, Bagher; Bakhshandeh, Mohsen; Hemmati, Hamid Reza

2018-01-01

The aim of this study is to evaluate the accuracy of the inverse square law (ISL) method for determining location of virtual electron source ( S Vir ) in Siemens Primus linac. So far, different experimental methods have presented for determining virtual and effective electron source location such as Full Width at Half Maximum (FWHM), Multiple Coulomb Scattering (MCS), and Multi Pinhole Camera (MPC) and Inverse Square Law (ISL) methods. Among these methods, Inverse Square Law is the most common used method. Firstly, Siemens Primus linac was simulated using MCNPX Monte Carlo code. Then, by using dose profiles obtained from the Monte Carlo simulations, the location of S Vir was calculated for 5, 7, 8, 10, 12 and 14 MeV electron energies and 10 cm × 10 cm, 15 cm × 15 cm, 20 cm × 20 cm and 25 cm × 25 cm field sizes. Additionally, the location of S Vir was obtained by the ISL method for the mentioned electron energies and field sizes. Finally, the values obtained by the ISL method were compared to the values resulted from Monte Carlo simulation. The findings indicate that the calculated S Vir values depend on beam energy and field size. For a specific energy, with increase of field size, the distance of S Vir increases for most cases. Furthermore, for a special applicator, with increase of electron energy, the distance of S Vir increases for most cases. The variation of S Vir values versus change of field size in a certain energy is more than the variation of S Vir values versus change of electron energy in a certain field size. According to the results, it is concluded that the ISL method can be considered as a good method for calculation of S Vir location in higher electron energies (14 MeV).
Poster — Thur Eve — 45: Comparison of different Monte Carlo methods of scoring linear energy transfer in modulated proton therapy beams

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

Granville, DA; Sawakuchi, GO

2014-08-15

In this work, we demonstrate inconsistencies in commonly used Monte Carlo methods of scoring linear energy transfer (LET) in proton therapy beams. In particle therapy beams, the LET is an important parameter because the relative biological effectiveness (RBE) depends on it. LET is often determined using Monte Carlo techniques. We used a realistic Monte Carlo model of a proton therapy nozzle to score proton LET in spread-out Bragg peak (SOBP) depth-dose distributions. We used three different scoring and calculation techniques to determine average LET at varying depths within a 140 MeV beam with a 4 cm SOBP and a 250more » MeV beam with a 10 cm SOBP. These techniques included fluence-weighted (Φ-LET) and dose-weighted average (D-LET) LET calculations from: 1) scored energy spectra converted to LET spectra through a lookup table, 2) directly scored LET spectra and 3) accumulated LET scored ‘on-the-fly’ during simulations. All protons (primary and secondary) were included in the scoring. Φ-LET was found to be less sensitive to changes in scoring technique than D-LET. In addition, the spectral scoring methods were sensitive to low-energy (high-LET) cutoff values in the averaging. Using cutoff parameters chosen carefully for consistency between techniques, we found variations in Φ-LET values of up to 1.6% and variations in D-LET values of up to 11.2% for the same irradiation conditions, depending on the method used to score LET. Variations were largest near the end of the SOBP, where the LET and energy spectra are broader.« less
Analysis of the climate variability on Lake Nasser evaporation based on the Bowen ratio energy budget method.

PubMed

Elsawwaf, Mohamed; Willems, Patrick

2012-04-01

Variations in lake evaporation have a significant impact on the energy and water budgets of lakes. Understanding these variations and the role of climate is important for water resources management as well as predicting future changes in lake hydrology as a result of climate change. This study presents a comprehensive, 10-year analysis of seasonal, intraseasonal, and interannual variations in lake evaporation for Lake Nasser in South Egypt. Meteorological and lake temperature measurements were collected from an instrumented platform (Raft floating weather station) at 2 km upstream ofthe Aswan High Dam. In addition to that, radiation measurements at three locations on the lake: Allaqi, Abusembel and Arqeen (respectively at 75, 280 and 350 km upstream of the Aswan High Dam) are used. The data were analyzed over 14-day periods from 1995 to 2004 to provide bi-weekly energy budget estimates of evaporation rate. The mean evaporation rate for lake Nasser over the study period was 5.88 mm day(-1), with a coefficient of variation of 63%. Considerable variability in evaporation rates was found on a wide range of timescales, with seasonal changes having the highest coefficient of variation (32%), followed by the intraseasonal (28%) and interannual timescales (11.6%; for summer means). Intraseasonal changes in evaporation were primarily associated with synoptic weather variations, with high evaporation events tending to occur during incursions of cold, dry air (due, in part, to the thermal lag between air and lake temperatures). Seasonal variations in evaporation were largely driven by temperature and net energy advection, but are out-of-phase with changes in wind speed. On interannual timescales, changes in summer evaporation rates were strongly associated with changes in net energy advection and showed only moderate connections to variations in temperature or humidity.
Local Energies and Energy Fluctuations — Applied to the High Entropy Alloy CrFeCoNi

NASA Astrophysics Data System (ADS)

Fukushima, Tetsuya; Katayama-Yoshida, Hiroshi; Sato, Kazunori; Ogura, Masako; Zeller, Rudolf; Dederichs, Peter H.

2017-11-01

High entropy alloys show a variety of fascinating properties like high hardness, wear resistance, corrosion resistance, etc. They are random solid solutions of many components with rather high concentrations. We perform ab-initio calculations for the high entropy alloy CrFeCoNi, which equal concentration of 25% for each element. By the KKRnano program package, which is based on an order-N screened Korringa-Kohn-Rostoker Green's function method, we consider a face-centered cubic (FCC) supercell with 1372 randomly distributed elements, and in addition also smaller supercells with 500 and 256 atoms. It is found from our calculations that the local moments of the Cr atoms show a large environmental variation, ranging from -1.70 μB to +1.01 μB with an average of about -0.51 μB. We present a new method to calculate "local energies" of all atoms. This is based on the partitioning of the whole space into Voronoi cells and allows to calculate the energetic contribution of each atomic cell to the total energy of the supercell. The supercell calculations show very large variations of the local energies, analogous to the variations of the local moments. This shows that the random solid solution is not stable and has a tendency to form an L12-structure with the Cr-atoms ordered at the corner of the cube and the elements Fe, Co, and Ni randomly distributed on the three other FCC sublattices. For this structure the variation of the local moments are much smaller.
Level set formulation of two-dimensional Lagrangian vortex detection methods

NASA Astrophysics Data System (ADS)

Hadjighasem, Alireza; Haller, George

2016-10-01

We propose here the use of the variational level set methodology to capture Lagrangian vortex boundaries in 2D unsteady velocity fields. This method reformulates earlier approaches that seek material vortex boundaries as extremum solutions of variational problems. We demonstrate the performance of this technique for two different variational formulations built upon different notions of coherence. The first formulation uses an energy functional that penalizes the deviation of a closed material line from piecewise uniform stretching [Haller and Beron-Vera, J. Fluid Mech. 731, R4 (2013)]. The second energy function is derived for a graph-based approach to vortex boundary detection [Hadjighasem et al., Phys. Rev. E 93, 063107 (2016)]. Our level-set formulation captures an a priori unknown number of vortices simultaneously at relatively low computational cost. We illustrate the approach by identifying vortices from different coherence principles in several examples.
Variational Wavefunction for the Periodic Anderson Model with Onsite Correlation Factors

NASA Astrophysics Data System (ADS)

Kubo, Katsunori; Onishi, Hiroaki

2017-01-01

We propose a variational wavefunction containing parameters to tune the probabilities of all the possible onsite configurations for the periodic Anderson model. We call it the full onsite-correlation wavefunction (FOWF). This is a simple extension of the Gutzwiller wavefunction (GWF), in which one parameter is included to tune the double occupancy of the f electrons at the same site. We compare the energy of the GWF and the FOWF evaluated by the variational Monte Carlo method and that obtained with the density-matrix renormalization group method. We find that the energy is considerably improved in the FOWF. On the other hand, the physical quantities do not change significantly between these two wavefunctions as long as they describe the same phase, such as the paramagnetic phase. From these results, we not only demonstrate the improvement by the FOWF, but we also gain insights on the applicability and limitation of the GWF to the periodic Anderson model.
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.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929
σ-SCF: A direct energy-targeting method to mean-field excited states

NASA Astrophysics Data System (ADS)

Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D.; Van Voorhis, Troy

2017-12-01

The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry—a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states—ground or excited—are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H2, HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.
σ-SCF: A direct energy-targeting method to mean-field excited states.

PubMed

Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D; Van Voorhis, Troy

2017-12-07

The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry-a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states-ground or excited-are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H 2 , HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.
Hamiltonian lattice field theory: Computer calculations using variational methods

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

Zako, Robert L.

1991-12-03

I develop a variational method for systematic numerical computation of physical quantities -- bound state energies and scattering amplitudes -- in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. I present an algorithm for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. I also show how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato`s generalizations of Temple`s formula. The algorithm could bemore » adapted to systems such as atoms and molecules. I show how to compute Green`s functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green`s functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. I discuss the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, I do not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. I apply the method to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. I describe a computer implementation of the method and present numerical results for simple quantum mechanical systems.« less
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.
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.
Spatial-temporal variation of marginal land suitable for energy plants from 1990 to 2010 in China

PubMed Central

Jiang, Dong; Hao, Mengmeng; Fu, Jingying; Zhuang, Dafang; Huang, Yaohuan

2014-01-01

Energy plants are the main source of bioenergy which will play an increasingly important role in future energy supplies. With limited cultivated land resources in China, the development of energy plants may primarily rely on the marginal land. In this study, based on the land use data from 1990 to 2010(every 5 years is a period) and other auxiliary data, the distribution of marginal land suitable for energy plants was determined using multi-factors integrated assessment method. The variation of land use type and spatial distribution of marginal land suitable for energy plants of different decades were analyzed. The results indicate that the total amount of marginal land suitable for energy plants decreased from 136.501 million ha to 114.225 million ha from 1990 to 2010. The reduced land use types are primarily shrub land, sparse forest land, moderate dense grassland and sparse grassland, and large variation areas are located in Guangxi, Tibet, Heilongjiang, Xinjiang and Inner Mongolia. The results of this study will provide more effective data reference and decision making support for the long-term planning of bioenergy resources. PMID:25056520
Method for improving performance of irradiated structural materials

DOEpatents

Megusar, Janez; Harling, Otto K.; Grant, Nicholas J.

1989-01-01

Method for extending service life of nuclear reactor components prepared from ductile, high strength crystalline alloys obtained by devitrification of metallic glasses. Two variations of the method are described: (1) cycling the temperature of the nuclear reactor between the operating temperature which leads to irradiation damage and a l The U.S. Government has rights in this invention by virtue of Department of Energy, Office of Fusion Energy, Grant No. DE-AC02-78ER-10107.
A Green's function method for high charge and energy ion transport.

PubMed

Chun, S Y; Khandelwal, G S; Wilson, J W

1996-02-01

A heavy-ion transport code using Green's function methods is developed. The low-order perturbation terms exhibiting the greatest energy variation are used as dominant energy-dependent terms, and the higher order collision terms are evaluated using nonperturbative methods. The recently revised NUCFRG database is used to evaluate the solution for comparison with experimental data for 625A MeV 20Ne and 517A MeV 40Ar ion beams. Improved agreements with the attenuation characteristics for neon ions are found, and reasonable agreement is obtained for the transport of argon ions in water.
Implementation study of wearable sensors for activity recognition systems.

PubMed

Rezaie, Hamed; Ghassemian, Mona

2015-08-01

This Letter investigates and reports on a number of activity recognition methods for a wearable sensor system. The authors apply three methods for data transmission, namely 'stream-based', 'feature-based' and 'threshold-based' scenarios to study the accuracy against energy efficiency of transmission and processing power that affects the mote's battery lifetime. They also report on the impact of variation of sampling frequency and data transmission rate on energy consumption of motes for each method. This study leads us to propose a cross-layer optimisation of an activity recognition system for provisioning acceptable levels of accuracy and energy efficiency.
Critical study of the dispersive n- 90Zr mean field by means of a new variational method

NASA Astrophysics Data System (ADS)

Mahaux, C.; Sartor, R.

1994-02-01

A new variational method is developed for the construction of the dispersive nucleon-nucleus mean field at negative and positive energies. Like the variational moment approach that we had previously proposed, the new method only uses phenomenological optical-model potentials as input. It is simpler and more flexible than the previous approach. It is applied to a critical investigation of the n- 90Zr mean field between -25 and +25 MeV. This system is of particular interest because conflicting results had recently been obtained by two different groups. While the imaginary parts of the phenomenological optical-model potentials provided by these two groups are similar, their real parts are quite different. Nevertheless, we demonstrate that these two sets of phenomenological optical-model potentials are both compatible with the dispersion relation which connects the real and imaginary parts of the mean field. Previous hints to the contrary, by one of the two other groups, are shown to be due to unjustified approximations. A striking outcome of the present study is that it is important to explicitly introduce volume absorption in the dispersion relation, although volume absorption is negligible in the energy domain investigated here. Because of the existence of two sets of phenomenological optical-model potentials, our variational method yields two dispersive mean fields whose real parts are quite different at small or negative energies. No preference for one of the two dispersive mean fields can be expressed on purely empirical grounds since they both yield fair agreement with the experimental cross sections as well as with the observed energies of the bound single-particle states. However, we argue that one of these two mean fields is physically more meaningful, because the radial shape of its Hartree-Fock type component is independent of energy, as expected on theoretical grounds. This preferred mean field is very close to the one which had been obtained by the Ohio University group by means of fits to experimental cross sections. It is also in good agreement with a recent determination of the p- 90Zr average potential.
Thermal energy conversion by coupled shape memory and piezoelectric effects

NASA Astrophysics Data System (ADS)

Zakharov, Dmitry; Lebedev, Gor; Cugat, Orphee; Delamare, Jerome; Viala, Bernard; Lafont, Thomas; Gimeno, Leticia; Shelyakov, Alexander

2012-09-01

This work gives experimental evidence of a promising method of thermal-to-electric energy conversion by coupling shape memory effect (SME) and direct piezoelectric effect (DPE) for harvesting quasi-static ambient temperature variations. Two original prototypes of thermal energy harvesters have been fabricated and tested experimentally. The first is a hybrid laminated composite consisting of TiNiCu shape memory alloy (SMA) and macro fiber composite piezoelectric. This composite comprises 0.1 cm3 of active materials and harvests 75 µJ of energy for each temperature variation of 60 °C. The second prototype is a SME/DPE ‘machine’ which uses the thermally induced linear strains of the SMA to bend a bulk PZT ceramic plate through a specially designed mechanical structure. The SME/DPE ‘machine’ with 0.2 cm3 of active material harvests 90 µJ over a temperature increase of 35 °C (60 µJ when cooling). In contrast to pyroelectric materials, such harvesters are also compatible with both small and slow temperature variations.
Excited State Studies of Polyacenes Using the All-Order Constricted Variational Density Functional Theory with Orbital Relaxation.

PubMed

Senn, Florian; Krykunov, Mykhaylo

2015-10-22

For the polyacenes series from naphthalene to hexacene, we present the vertical singlet excitation energies 1 (1)La and 1 (1)Lb, as well as the first triplet excitation energies obtained by the all-order constricted variational density functional theory with orbital relaxation (R-CV(∞)-DFT). R-CV(∞)-DFT is a further development of variational density functional theory (CV(∞)-DFT), which has already been successfully applied for the calculation of the vertical singlet excitation energies (1)La and (1)Lb for polyacenes,15 and we show that one obtains consistent excitation energies using the local density approximation as a functional for singlet as well as for triplet excitations when going beyond the linear response theory. Furthermore, we apply self-consistent field density functional theory (ΔSCF-DFT) and compare the obtained excitation energies for the first triplet excitations T1, where, due to the character of the transition, ΔSCF-DFT and R-CV(∞)-DFT become numerically equivalent, and for the singlet excitations 1 (1)La and 1 (1)Lb, where the two methods differ.
Ground state of excitonic molecules by the Green's-function Monte Carlo method

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

Lee, M.A.; Vashishta, P.; Kalia, R.K.

1983-12-26

The ground-state energy of excitonic molecules is evaluated as a function of the ratio of electron and hole masses, sigma, with use of the Green's-function Monte Carlo method. For all sigma, the Green's-function Monte Carlo energies are significantly lower than the variational estimates and in favorable agreement with experiments. In excitonic rydbergs, the binding energy of the positronium molecule (sigma = 1) is predicted to be -0.06 and for sigma<<1, the Green's-function Monte Carlo energies agree with the ''exact'' limiting behavior, E = -2.346+0.764sigma.
A New Evaluation Method of Stored Heat Effect of Reinforced Concrete Wall of Cold Storage

NASA Astrophysics Data System (ADS)

Nomura, Tomohiro; Murakami, Yuji; Uchikawa, Motoyuki

Today it has become imperative to save energy by operating a refrigerator in a cold storage executed by external insulate reinforced concrete wall intermittently. The theme of the paper is to get the evaluation method to be capable of calculating, numerically, interval time for stopping the refrigerator, in applying reinforced concrete wall as source of stored heat. The experiments with the concrete models were performed in order to examine the time variation of internal temperature after refrigerator stopped. In addition, the simulation method with three dimensional unsteady FEM for personal-computer type was introduced for easily analyzing the internal temperature variation. Using this method, it is possible to obtain the time variation of internal temperature and to calculate the interval time for stopping the refrigerator.
Comparison of Vocal Vibration-Dose Measures for Potential-Damage Risk Criteria

PubMed Central

Hunter, Eric J.

2015-01-01

Purpose Schoolteachers have become a benchmark population for the study of occupational voice use. A decade of vibration-dose studies on the teacher population allows a comparison to be made between specific dose measures for eventual assessment of damage risk. Method Vibration dosimetry is reformulated with the inclusion of collision stress. Two methods of estimating amplitude of vocal-fold vibration are compared to capture variations in vocal intensity. Energy loss from collision is added to the energy-dissipation dose. An equal-energy-dissipation criterion is defined and used on the teacher corpus as a potential-damage risk criterion. Results Comparison of time-, cycle-, distance-, and energy-dose calculations for 57 teachers reveals a progression in information content in the ability to capture variations in duration, speaking pitch, and vocal intensity. The energy-dissipation dose carries the greatest promise in capturing excessive tissue stress and collision but also the greatest liability, due to uncertainty in parameters. Cycle dose is least correlated with the other doses. Conclusion As a first guide to damage risk in excessive voice use, the equal-energy-dissipation dose criterion can be used to structure trade-off relations between loudness, adduction, and duration of speech. PMID:26172434
Koopmans' theorem in the Hartree-Fock method. General formulation

NASA Astrophysics Data System (ADS)

Plakhutin, Boris N.

2018-03-01

This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.
Background field removal using a region adaptive kernel for quantitative susceptibility mapping of human brain

NASA Astrophysics Data System (ADS)

Fang, Jinsheng; Bao, Lijun; Li, Xu; van Zijl, Peter C. M.; Chen, Zhong

2017-08-01

Background field removal is an important MR phase preprocessing step for quantitative susceptibility mapping (QSM). It separates the local field induced by tissue magnetic susceptibility sources from the background field generated by sources outside a region of interest, e.g. brain, such as air-tissue interface. In the vicinity of air-tissue boundary, e.g. skull and paranasal sinuses, where large susceptibility variations exist, present background field removal methods are usually insufficient and these regions often need to be excluded by brain mask erosion at the expense of losing information of local field and thus susceptibility measures in these regions. In this paper, we propose an extension to the variable-kernel sophisticated harmonic artifact reduction for phase data (V-SHARP) background field removal method using a region adaptive kernel (R-SHARP), in which a scalable spherical Gaussian kernel (SGK) is employed with its kernel radius and weights adjustable according to an energy "functional" reflecting the magnitude of field variation. Such an energy functional is defined in terms of a contour and two fitting functions incorporating regularization terms, from which a curve evolution model in level set formation is derived for energy minimization. We utilize it to detect regions of with a large field gradient caused by strong susceptibility variation. In such regions, the SGK will have a small radius and high weight at the sphere center in a manner adaptive to the voxel energy of the field perturbation. Using the proposed method, the background field generated from external sources can be effectively removed to get a more accurate estimation of the local field and thus of the QSM dipole inversion to map local tissue susceptibility sources. Numerical simulation, phantom and in vivo human brain data demonstrate improved performance of R-SHARP compared to V-SHARP and RESHARP (regularization enabled SHARP) methods, even when the whole paranasal sinus regions are preserved in the brain mask. Shadow artifacts due to strong susceptibility variations in the derived QSM maps could also be largely eliminated using the R-SHARP method, leading to more accurate QSM reconstruction.
Background field removal using a region adaptive kernel for quantitative susceptibility mapping of human brain.

PubMed

Fang, Jinsheng; Bao, Lijun; Li, Xu; van Zijl, Peter C M; Chen, Zhong

2017-08-01

Background field removal is an important MR phase preprocessing step for quantitative susceptibility mapping (QSM). It separates the local field induced by tissue magnetic susceptibility sources from the background field generated by sources outside a region of interest, e.g. brain, such as air-tissue interface. In the vicinity of air-tissue boundary, e.g. skull and paranasal sinuses, where large susceptibility variations exist, present background field removal methods are usually insufficient and these regions often need to be excluded by brain mask erosion at the expense of losing information of local field and thus susceptibility measures in these regions. In this paper, we propose an extension to the variable-kernel sophisticated harmonic artifact reduction for phase data (V-SHARP) background field removal method using a region adaptive kernel (R-SHARP), in which a scalable spherical Gaussian kernel (SGK) is employed with its kernel radius and weights adjustable according to an energy "functional" reflecting the magnitude of field variation. Such an energy functional is defined in terms of a contour and two fitting functions incorporating regularization terms, from which a curve evolution model in level set formation is derived for energy minimization. We utilize it to detect regions of with a large field gradient caused by strong susceptibility variation. In such regions, the SGK will have a small radius and high weight at the sphere center in a manner adaptive to the voxel energy of the field perturbation. Using the proposed method, the background field generated from external sources can be effectively removed to get a more accurate estimation of the local field and thus of the QSM dipole inversion to map local tissue susceptibility sources. Numerical simulation, phantom and in vivo human brain data demonstrate improved performance of R-SHARP compared to V-SHARP and RESHARP (regularization enabled SHARP) methods, even when the whole paranasal sinus regions are preserved in the brain mask. Shadow artifacts due to strong susceptibility variations in the derived QSM maps could also be largely eliminated using the R-SHARP method, leading to more accurate QSM reconstruction. Copyright © 2017. Published by Elsevier Inc.
Pivot methods for global optimization

NASA Astrophysics Data System (ADS)

Stanton, Aaron Fletcher

A new algorithm is presented for the location of the global minimum of a multiple minima problem. It begins with a series of randomly placed probes in phase space, and then uses an iterative redistribution of the worst probes into better regions of phase space until a chosen convergence criterion is fulfilled. The method quickly converges, does not require derivatives, and is resistant to becoming trapped in local minima. Comparison of this algorithm with others using a standard test suite demonstrates that the number of function calls has been decreased conservatively by a factor of about three with the same degrees of accuracy. Two major variations of the method are presented, differing primarily in the method of choosing the probes that act as the basis for the new probes. The first variation, termed the lowest energy pivot method, ranks all probes by their energy and keeps the best probes. The probes being discarded select from those being kept as the basis for the new cycle. In the second variation, the nearest neighbor pivot method, all probes are paired with their nearest neighbor. The member of each pair with the higher energy is relocated in the vicinity of its neighbor. Both methods are tested against a standard test suite of functions to determine their relative efficiency, and the nearest neighbor pivot method is found to be the more efficient. A series of Lennard-Jones clusters is optimized with the nearest neighbor method, and a scaling law is found for cpu time versus the number of particles in the system. The two methods are then compared more explicitly, and finally a study in the use of the pivot method for solving the Schroedinger equation is presented. The nearest neighbor method is found to be able to solve the ground state of the quantum harmonic oscillator from a pure random initialization of the wavefunction.

Effect of culture methods on individual variation in the growth of sea cucumber Apostichopus japonicus within a cohort and family

NASA Astrophysics Data System (ADS)

Qiu, Tianlong; Zhang, Libin; Zhang, Tao; Bai, Yucen; Yang, Hongsheng

2014-07-01

There is substantial individual variation in the growth rates of sea cucumber Apostichopus japonicus individuals. This necessitates additional work to grade the seed stock and lengthens the production period. We evaluated the influence of three culture methods (free-mixed, isolated-mixed, isolated-alone) on individual variation in growth and assessed the relationship between feeding, energy conversion efficiency, and individual growth variation in individually cultured sea cucumbers. Of the different culture methods, animals grew best when reared in the isolated-mixed treatment (i.e., size classes were held separately), though there was no difference in individual variation in growth between rearing treatment groups. The individual variation in growth was primarily attributed to genetic factors. The difference in food conversion efficiency caused by genetic differences among individuals was thought to be the origin of the variance. The level of individual growth variation may be altered by interactions among individuals and environmental heterogeneity. Our results suggest that, in addition to traditional seed grading, design of a new kind of substrate that changes the spatial distribution of sea cucumbers would effectively enhance growth and reduce individual variation in growth of sea cucumbers in culture.
Implementation study of wearable sensors for activity recognition systems

PubMed Central

Ghassemian, Mona

2015-01-01

This Letter investigates and reports on a number of activity recognition methods for a wearable sensor system. The authors apply three methods for data transmission, namely ‘stream-based’, ‘feature-based’ and ‘threshold-based’ scenarios to study the accuracy against energy efficiency of transmission and processing power that affects the mote's battery lifetime. They also report on the impact of variation of sampling frequency and data transmission rate on energy consumption of motes for each method. This study leads us to propose a cross-layer optimisation of an activity recognition system for provisioning acceptable levels of accuracy and energy efficiency. PMID:26609413
Development of MoSi2 coating with Al doping by using high energy milling method

NASA Astrophysics Data System (ADS)

Simanjuntak, C. M. S.; Hastuty, S.; Izzuddin, H.; Sundawa, R.; Sudiro, T.; Sukarto, A.; Thosin, K. A. Z.

2018-03-01

MoSi2 is well known as a material for high temperature application because it has high oxidation and corrosion resistance. The aim of this research is to develop MoSi2 coating with Al doping on Stainless Steel 316 (SS316) substrate using High-Energy Milling method. Aluminium is added to the coating as a dopant to increase formation of MoSi2 coating layer on the substrate. The variations used here based on the concentrations of doping Al (at.%) and duration of milling. Results show that the MoSi2 coatings with variations of 30 and 50 at.% of Al doping and 3 and 6 hours of milling times were successfully coated on the surface of SS 316 using the high-energy milling method. The most optimum coating result after oxidation test at 1100 °C for 100 hours is shown by MoSi2-30%Al with 3 hours of milling times. From the oxidation results, the Al doping into MoSi2 coating was able to increase the oxidation resistance of the SS 316 substrate.
Vibrational self-consistent field theory using optimized curvilinear coordinates.

PubMed

Bulik, Ireneusz W; Frisch, Michael J; Vaccaro, Patrick H

2017-07-28

A vibrational SCF model is presented in which the functions forming the single-mode functions in the product wavefunction are expressed in terms of internal coordinates and the coordinates used for each mode are optimized variationally. This model involves no approximations to the kinetic energy operator and does not require a Taylor-series expansion of the potential. The non-linear optimization of coordinates is found to give much better product wavefunctions than the limited variations considered in most previous applications of SCF methods to vibrational problems. The approach is tested using published potential energy surfaces for water, ammonia, and formaldehyde. Variational flexibility allowed in the current ansätze results in excellent zero-point energies expressed through single-product states and accurate fundamental transition frequencies realized by short configuration-interaction expansions. Fully variational optimization of single-product states for excited vibrational levels also is discussed. The highlighted methodology constitutes an excellent starting point for more sophisticated treatments, as the bulk characteristics of many-mode coupling are accounted for efficiently in terms of compact wavefunctions (as evident from the accurate prediction of transition frequencies).
Constrained variation in Jastrow method at high density

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

Owen, J.C.; Bishop, R.F.; Irvine, J.M.

1976-11-01

A method is derived for constraining the correlation function in a Jastrow variational calculation which permits the truncation of the cluster expansion after two-body terms, and which permits exact minimization of the two-body cluster by functional variation. This method is compared with one previously proposed by Pandharipande and is found to be superior both theoretically and practically. The method is tested both on liquid /sup 3/He, by using the Lennard--Jones potential, and on the model system of neutrons treated as Boltzmann particles (''homework'' problem). Good agreement is found both with experiment and with other calculations involving the explicit evaluation ofmore » higher-order terms in the cluster expansion. The method is then applied to a more realistic model of a neutron gas up to a density of 4 neutrons per F/sup 3/, and is found to give ground-state energies considerably lower than those of Pandharipande. (AIP)« less
Experimental results of use of triple-energy X-ray beam with K-edge filter in multi-energy imaging

NASA Astrophysics Data System (ADS)

Kim, D.; Lee, S.; Jeon, P.-H.

2016-04-01

Multi-energy imaging is useful for contrast enhancement of lesions, quantitative analysis of specific materials and material separation in the human body. Generally, dual-energy methods are applied to discriminating two materials, but this method cannot discriminate more than two materials. Photon-counting detectors provide spectral information from polyenergetic X-rays using multiple energy bins. In this work, we developed triple-energy X-ray beams using a filter with K-edge energy and applied them experimentally. The energy spectra of triple-energy X-ray beams were assessed by using a spectrometer. The designed triple-energy X-ray beams were validated by measuring quantitative evaluations with mean energy ratio (MER), contrast variation ratio (CVR) and exposure efficiency (EE). Then, triple-energy X-ray beams were used to extract density map of three materials, iodine (I), aluminum (Al) and polymethyl methacrylate (PMMA). The results of the thickness density maps obtained with the developed triple-energy X-ray beams were compared to those acquired using the photon-counting method. As a result, it was found experimentally that the proposed triple-energy X-ray beam technique can separate the three materials as well as the photon-counting method.
Body Fat and Muscle Mass as Functions of Body Water

ERIC Educational Resources Information Center

Sutton, R. A.; Miller, Carolyn

2007-01-01

Hydrostatic weighing and chemical dilution are well accepted methods for measuring body composition. Recently, Dual Energy X-ray Absorptiometry (DEXA) has become the preferred method. The two compartment algorithms used by these methods assume a fixed constant for lean body tissue. This constant has long been suspect of variations due to many…
Variational study on the vibrational level structure and vibrational level mixing of highly vibrationally excited S₀ D₂CO.

PubMed

Rashev, Svetoslav; Moule, David C; Rashev, Vladimir

2012-11-01

We perform converged high precision variational calculations to determine the frequencies of a large number of vibrational levels in S(0) D(2)CO, extending from low to very high excess vibrational energies. For the calculations we use our specific vibrational method (recently employed for studies on H(2)CO), consisting of a combination of a search/selection algorithm and a Lanczos iteration procedure. Using the same method we perform large scale converged calculations on the vibrational level spectral structure and fragmentation at selected highly excited overtone states, up to excess vibrational energies of ∼17,000 cm(-1), in order to study the characteristics of intramolecular vibrational redistribution (IVR), vibrational level density and mode selectivity. Copyright © 2012 Elsevier B.V. All rights reserved.
Study of the low energy spectrum of titanium by using QMC methods

NASA Astrophysics Data System (ADS)

Buendía, E.; Caballero, M. A.; Gálvez, F. J.

2018-02-01

We study the ground state and the low energy excited states of Ti. Each variational wave function is a product of a Jastrow correlation factor by a model function obtained within the parameterized optimized effective potential (POEP) framework by using a configuration mixing. Near degeneracy effects between the orbitals 4s and 4p, as well as excitations to the 3d orbital due to the strong competition between 4s and 3d orbitals in transition metal atoms are taken into account. All electron calculations have been carried out by using quantum Monte Carlo techniques, variational and diffusion.
Variational formulation of macroparticle models for electromagnetic plasma simulations

DOE PAGES

Stamm, Alexander B.; Shadwick, Bradley A.; Evstatiev, Evstati G.

2014-06-01

A variational method is used to derive a self-consistent macroparticle model for relativistic electromagnetic kinetic plasma simulations. Extending earlier work, discretization of the electromagnetic Low Lagrangian is performed via a reduction of the phase-space distribution function onto a collection of finite-sized macroparticles of arbitrary shape and discretization of field quantities onto a spatial grid. This approach may be used with lab frame coordinates or moving window coordinates; the latter can greatly improve computational efficiency for studying some types of laser-plasma interactions. The primary advantage of the variational approach is the preservation of Lagrangian symmetries, which in our case leads tomore » energy conservation and thus avoids difficulties with grid heating. In addition, this approach decouples particle size from grid spacing and relaxes restrictions on particle shape, leading to low numerical noise. The variational approach also guarantees consistent approximations in the equations of motion and is amenable to higher order methods in both space and time. We restrict our attention to the 1.5-D case (one coordinate and two momenta). Lastly, simulations are performed with the new models and demonstrate energy conservation and low noise.« less
Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling.

PubMed

Yang, Yi Isaac; Parrinello, Michele

2018-06-12

Collective variables are used often in many enhanced sampling methods, and their choice is a crucial factor in determining sampling efficiency. However, at times, searching for good collective variables can be challenging. In a recent paper, we combined time-lagged independent component analysis with well-tempered metadynamics in order to obtain improved collective variables from metadynamics runs that use lower quality collective variables [ McCarty, J.; Parrinello, M. J. Chem. Phys. 2017 , 147 , 204109 ]. In this work, we extend these ideas to variationally enhanced sampling. This leads to an efficient scheme that is able to make use of the many advantages of the variational scheme. We apply the method to alanine-3 in water. From an alanine-3 variationally enhanced sampling trajectory in which all the six dihedral angles are biased, we extract much better collective variables able to describe in exquisite detail the protein complex free energy surface in a low dimensional representation. The success of this investigation is helped by a more accurate way of calculating the correlation functions needed in the time-lagged independent component analysis and from the introduction of a new basis set to describe the dihedral angles arrangement.
Free energy and internal energy of electron-screened plasmas in a modified hypernetted-chain approximation

NASA Astrophysics Data System (ADS)

Perrot, F.

1991-12-01

We report results of Helmholtz-free-energy and internal-energy calculations using the modified hypernetted-chain (MHNC) equation method, in the formulation of Lado, Foiles, and Ashcroft [Phys. Rev. A 28, 2374 (1983)], for a model plasma of ions linearly screened by electrons. The results are compared with HNC calculations (no Bridge term), with variational calculations using a hard-spheres reference system, and with a numerical fit of Monte Carlo simulations.
Energy Calibration of a Silicon-Strip Detector for Photon-Counting Spectral CT by Direct Usage of the X-ray Tube Spectrum

NASA Astrophysics Data System (ADS)

Liu, Xuejin; Chen, Han; Bornefalk, Hans; Danielsson, Mats; Karlsson, Staffan; Persson, Mats; Xu, Cheng; Huber, Ben

2015-02-01

The variation among energy thresholds in a multibin detector for photon-counting spectral CT can lead to ring artefacts in the reconstructed images. Calibration of the energy thresholds can be used to achieve homogeneous threshold settings or to develop compensation methods to reduce the artefacts. We have developed an energy-calibration method for the different comparator thresholds employed in a photon-counting silicon-strip detector. In our case, this corresponds to specifying the linear relation between the threshold positions in units of mV and the actual deposited photon energies in units of keV. This relation is determined by gain and offset values that differ for different detector channels due to variations in the manufacturing process. Typically, the calibration is accomplished by correlating the peak positions of obtained pulse-height spectra to known photon energies, e.g. with the aid of mono-energetic x rays from synchrotron radiation, radioactive isotopes or fluorescence materials. Instead of mono-energetic x rays, the calibration method presented in this paper makes use of a broad x-ray spectrum provided by commercial x-ray tubes. Gain and offset as the calibration parameters are obtained by a regression analysis that adjusts a simulated spectrum of deposited energies to a measured pulse-height spectrum. Besides the basic photon interactions such as Rayleigh scattering, Compton scattering and photo-electric absorption, the simulation takes into account the effect of pulse pileup, charge sharing and the electronic noise of the detector channels. We verify the method for different detector channels with the aid of a table-top setup, where we find the uncertainty of the keV-value of a calibrated threshold to be between 0.1 and 0.2 keV.
Monte Carlo explicitly correlated second-order many-body perturbation theory

NASA Astrophysics Data System (ADS)

Johnson, Cole M.; Doran, Alexander E.; Zhang, Jinmei; Valeev, Edward F.; Hirata, So

2016-10-01

A stochastic algorithm is proposed and implemented that computes a basis-set-incompleteness (F12) correction to an ab initio second-order many-body perturbation energy as a short sum of 6- to 15-dimensional integrals of Gaussian-type orbitals, an explicit function of the electron-electron distance (geminal), and its associated excitation amplitudes held fixed at the values suggested by Ten-no. The integrals are directly evaluated (without a resolution-of-the-identity approximation or an auxiliary basis set) by the Metropolis Monte Carlo method. Applications of this method to 17 molecular correlation energies and 12 gas-phase reaction energies reveal that both the nonvariational and variational formulas for the correction give reliable correlation energies (98% or higher) and reaction energies (within 2 kJ mol-1 with a smaller statistical uncertainty) near the complete-basis-set limits by using just the aug-cc-pVDZ basis set. The nonvariational formula is found to be 2-10 times less expensive to evaluate than the variational one, though the latter yields energies that are bounded from below and is, therefore, slightly but systematically more accurate for energy differences. Being capable of using virtually any geminal form, the method confirms the best overall performance of the Slater-type geminal among 6 forms satisfying the same cusp conditions. Not having to precompute lower-dimensional integrals analytically, to store them on disk, or to transform them in a nonscalable dense-matrix-multiplication algorithm, the method scales favorably with both system size and computer size; the cost increases only as O(n4) with the number of orbitals (n), and its parallel efficiency reaches 99.9% of the ideal case on going from 16 to 4096 computer processors.
Variational Monte Carlo Method with Dirichlet Boundary Conditions: Application to the Study of Confined Systems by Impenetrable Surfaces with Different Symmetries.

PubMed

Sarsa, Antonio; Le Sech, Claude

2011-09-13

Variational Monte Carlo method is a powerful tool to determine approximate wave functions of atoms, molecules, and solids up to relatively large systems. In the present work, we extend the variational Monte Carlo approach to study confined systems. Important properties of the atoms, such as the spatial distribution of the electronic charge, the energy levels, or the filling of electronic shells, are modified under confinement. An expression of the energy very similar to the estimator used for free systems is derived. This opens the possibility to study confined systems with little changes in the solution of the corresponding free systems. This is illustrated by the study of helium atom in its ground state (1)S and the first (3)S excited state confined by spherical, cylindrical, and plane impenetrable surfaces. The average interelectronic distances are also calculated. They decrease in general when the confinement is stronger; however, it is seen that they present a minimum for excited states under confinement by open surfaces (cylindrical, planes) around the radii values corresponding to ionization. The ground (2)S and the first (2)P and (2)D excited states of the lithium atom are calculated under spherical constraints for different confinement radii. A crossing between the (2)S and (2)P states is observed around rc = 3 atomic units, illustrating the modification of the atomic energy level under confinement. Finally the carbon atom is studied in the spherical symmetry by using both variational and diffusion Monte Carlo methods. It is shown that the hybridized state sp(3) becomes lower in energy than the ground state (3)P due to a modification and a mixing of the atomic orbitals s, p under strong confinement. This result suggests a model, at least of pedagogical interest, to interpret the basic properties of carbon atom in chemistry.
Wind deployment in the United States: states, resources, policy, and discourse.

PubMed

Wilson, Elizabeth J; Stephens, Jennie C

2009-12-15

A transformation in the way the United States produces and uses energy is needed to achieve greenhouse gas reduction targets for climate change mitigation. Wind power is an important low-carbon technology and the most rapidly growing renewable energy technology in the U.S. Despite recent advances in wind deployment, significant state-by-state variation in wind power distribution cannot be explained solely by wind resource patterns nor by state policy. Other factors embedded within the state-level socio-political context also contribute to wind deployment patterns. We explore this socio-political context in four U.S. states by integrating multiple research methods. Through comparative state-level analysis of the energy system, energy policy, and public discourse as represented in the media, we examine variation in the context for wind deployment in Massachusetts, Minnesota, Montana, and Texas. Our results demonstrate that these states have different patterns of wind deployment, are engaged in different debates about wind power, and appear to frame the risks and benefits of wind power in different ways. This comparative assessment highlights the complex variation of the state-level socio-political context and contributes depth to our understanding of energy technology deployment processes, decision-making, and outcomes.
Earthquake effects in thermal neutron variations at the high-altitude station of Northern

NASA Astrophysics Data System (ADS)

Antonova, Valentina; Chubenko, Alexandr; Kryukov, Sergey; Lutsenko, Vadim

2016-04-01

Results of study of thermal neutron variations under various space and geophysical conditions on the basis of measurements on stationary installations with high statistical accuracy are presented. Installations are located close to the fault of the earth's crust at the high-altitude station of cosmic rays (3340 m above sea level, 43.02 N, 76.56 E, 20 km from Almaty) in the mountains of Northern Tien-Shan. Responses of the most effective gelio- and geophysical events (variations of atmospheric pressure, coronal mass ejections, earthquakes) has consistently considered in the variations of the thermal neutron flux and compared with variations of high-energy neutrons (standard monitor 18NM64) of galactic origin during these periods. Coefficients of correlation were calculated between data of thermal neutron detectors and data of the neutron monitor, recording the intensity of high-energy particles. High correlation coefficients and similarity of responses to changes of space and geophysical conditions are obtained, that confirms the conclusion of the genetic connection of thermal neutrons with high-energy neutrons of galactic origin and suggests same sources of disturbances in the absence of seismic activity. Observations and analysis of experimental data during the activation of seismic activity in the vicinity of Almaty showed the frequent breakdown of the correlation between the intensity of thermal and high-energy neutrons and the absence of similarity between variations during these periods. We suppose that the additional thermal neutron flux of the lithospheric origin appears under these conditions. Method of separating of thermal neutron flux variations of the lithospheric origin from neutrons variations generated in the atmosphere by subtracting the normalized data is proposed, taking into account the conclusion that variations caused with the atmospheric and interplanetary origins in thermal neutron detectors are similar to variations of high-energy neutrons, and the probability of detecting by 18NM64 monitor of thermal neutrons is extremely low (less than 0, 01). We used it for analysis variations of thermal neutrons during earthquakes 2006-2015. The catalog of earthquakes in the vicinity of Almaty with intensity ≥ 3b, including 25 events, is composed on the basis of observations of the Kazakhstan National Data center. Experimental data of registration of thermal and high-energy neutrons (≥ 200 MeV) with duration not less than 14 days are prepared for an each event. The main statistical characteristics of experimental data are calculated and the normalization is carried out. The increase of thermal neutrons flux of the lithospheric origin during of seismic processes activation is observed for ~ 60% of events. However, before the earthquake the increase of thermal neutron flux is observed only for ~ 30-35% of events. It is shown that the amplitude of the additional thermal neutron flux from the Earth's crust is equal to 5-7% of the background level. Sometimes it reaches values of 10-12%. We propose to employ method of allocating the thermal neutron flux of the lithospheric origin for short-term prediction of earthquakes in seismoactive regions.
An historical survey of computational methods in optimal control.

NASA Technical Reports Server (NTRS)

Polak, E.

1973-01-01

Review of some of the salient theoretical developments in the specific area of optimal control algorithms. The first algorithms for optimal control were aimed at unconstrained problems and were derived by using first- and second-variation methods of the calculus of variations. These methods have subsequently been recognized as gradient, Newton-Raphson, or Gauss-Newton methods in function space. A much more recent addition to the arsenal of unconstrained optimal control algorithms are several variations of conjugate-gradient methods. At first, constrained optimal control problems could only be solved by exterior penalty function methods. Later algorithms specifically designed for constrained problems have appeared. Among these are methods for solving the unconstrained linear quadratic regulator problem, as well as certain constrained minimum-time and minimum-energy problems. Differential-dynamic programming was developed from dynamic programming considerations. The conditional-gradient method, the gradient-projection method, and a couple of feasible directions methods were obtained as extensions or adaptations of related algorithms for finite-dimensional problems. Finally, the so-called epsilon-methods combine the Ritz method with penalty function techniques.
Kinetic energy partition method applied to ground state helium-like atoms.

PubMed

Chen, Yu-Hsin; Chao, Sheng D

2017-03-28

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.
Dependence of the average spatial and energy characteristics of the hadron-lepton cascade on the strong interaction parameters at superhigh energies

NASA Technical Reports Server (NTRS)

Boyadjian, N. G.; Dallakyan, P. Y.; Garyaka, A. P.; Mamidjanian, E. A.

1985-01-01

A method for calculating the average spatial and energy characteristics of hadron-lepton cascades in the atmosphere is described. The results of calculations for various strong interaction models of primary protons and nuclei are presented. The sensitivity of the experimentally observed extensive air showers (EAS) characteristics to variations of the elementary act parameters is analyzed.

Many-particle theory of nuclear systems with application to neutron star matter

NASA Technical Reports Server (NTRS)

Chakkalakal, D. A.; Yang, C.

1973-01-01

The research is reported concerning energy-density relation for the normal state of neutron star matter, and the effects of superfluidity and polarization on neutron star matter. Considering constraints on variation, and the theory of quantum fluids, three methods for calculating the energy-density range are presented. The effects of polarization on neutron star structure, and polarization effects on condensation and superfluid-state energy are discussed.
MICROMEGAS calibration for ACTAR TPC

NASA Astrophysics Data System (ADS)

Mauss, B.; Roger, T.; Pancin, J.; Damoy, S.; Grinyer, G. F.

2018-02-01

Active targets, such as the ACtive TARget and Time Projection Chamber (ACTAR TPC) being developed at GANIL, are detection systems that operate on the basis of a time projection chamber but where the filling gas also serves as a thick target for nuclear reactions. In nuclear physics experiments, the energy resolution is of primary importance to identify the reaction products and to precisely reconstruct level schemes of nuclei. These measurements are based on the energy deposited on a pixelated pad plane. A MICROMEGAS detector is used in ACTAR TPC for the ionization electron collection and amplification, and it is a major contributor to the energy dispersion through, for example, inhomogeneities of the amplification gap. A variation of one percent in the gap can lead to an amplitude variation of more than two percent which is of the same order as the resolution obtained with an energy deposition of 5 MeV. One way to calibrate the pad plane is through the use of a two dimensional source scanning table. It is used to calibrate the gain inhomogeneities and, using MAGBOLTZ calculations, deduce the corresponding gap variations. The inverse of this method would allow the relative gain variations to be calculated for the different gas mixtures and pressures used in experiments with ACTAR TPC.
Brain MRI Tumor Detection using Active Contour Model and Local Image Fitting Energy

NASA Astrophysics Data System (ADS)

Nabizadeh, Nooshin; John, Nigel

2014-03-01

Automatic abnormality detection in Magnetic Resonance Imaging (MRI) is an important issue in many diagnostic and therapeutic applications. Here an automatic brain tumor detection method is introduced that uses T1-weighted images and K. Zhang et. al.'s active contour model driven by local image fitting (LIF) energy. Local image fitting energy obtains the local image information, which enables the algorithm to segment images with intensity inhomogeneities. Advantage of this method is that the LIF energy functional has less computational complexity than the local binary fitting (LBF) energy functional; moreover, it maintains the sub-pixel accuracy and boundary regularization properties. In Zhang's algorithm, a new level set method based on Gaussian filtering is used to implement the variational formulation, which is not only vigorous to prevent the energy functional from being trapped into local minimum, but also effective in keeping the level set function regular. Experiments show that the proposed method achieves high accuracy brain tumor segmentation results.
Dosimetric properties of radiophotoluminescent glass detector in low-energy photon beams.

PubMed

Kadoya, Noriyuki; Shimomura, Kouhei; Kitou, Satoshi; Shiota, Yasuo; Fujita, Yukio; Dobashi, Suguru; Takeda, Ken; Jingu, Keiichi; Matsushita, Haruo; Namito, Yoshihito; Ban, Syuichi; Koyama, Syuji; Tabushi, Katsuyoshi

2012-10-01

A radiophotoluminescent glass rod dosimeter (RGD) has recently become commercially available. It is being increasingly used for dosimetry in radiotherapy to measure the absorbed dose including scattered low-energy photons on the body surface of a patient and for postal dosimetry audit. In this article, the dosimetric properties of the RGD, including energy dependence of the dose response, reproducibly, variation in data obtained by the RGD for each energy, and angular dependence in low-energy photons, are discussed. An RGD (GD-301, Asahi Techno Glass Corporation, Shizuoka, Japan) was irradiated with monochromatic low-energy photon beams generated by synchrotron radiation at Photon Factory, High Energy Accelerator Research Organization (KEK). The size of GD-301 was 1.5 mm in diameter and 8.5 mm in length and the active dose readout volume being 1 mm diameter and 0.6 mm depth located 0.7 mm from the end of the detector. The energy dependence of the dose response and reproducibility and variation were investigated for RGDs irradiated with a plastic holder and those irradiated without the plastic holder. Response of the RGD was obtained by not only conventional single field irradiation but also bilateral irradiation. Angular dependence of the RGD was measured in the range of 0°-90° for 13, 17, 40, and 80 keV photon beams by conventional single field irradiation. The dose responses had a peak at around 40 keV. For the energy range of less than 25 keV, all dose response curves steeply decreased in comparison with the ratio of mass energy absorption coefficient of the RGD to that of air. As for the reproducibility and variation in data obtained by the RGD, the coefficient of variance increased with decrease in photon energy. Furthermore, the variation for bilateral irradiation was less than that for single field irradiation. Regarding angular dependence of the RGD, for energies of 13 and 17 keV, the response decreased with increase in the irradiation angle, and the minimum values were 93.5% and 86%, respectively. Our results showed the dosimetric properties of the RGD, including the energy dependence of the dose response, reproducibly, variation, and angular dependence in low-energy photons and suggest that the accuracy of the absorbed dose in low-energy photons is affected by the readout method and the distribution of radiophotoluminescence centers in the RGD.
A thermodynamics model for morphology prediction of aluminum nano crystals fabricated by the inert gas condensation method

NASA Astrophysics Data System (ADS)

Wen, Yu; Xia, Dehong

2018-03-01

The purpose of this study is to provide scientific guidance for the morphological control of nanoparticle synthesis using the gas phase method. A universal thermodynamics model is developed to predict the morphology of nanoparticles fabricated using the inert gas condensation method. By using this model, the morphologies of aluminum nanocrystals are predicted under various preparation conditions. There are two types of energy that jointly determine the formation of nanoparticle morphology—Gibbs free energy for nanoparticles and energy variation during the process. The results show that energy variation dominates morphology formation when the cooling rate is less than 2 × 1011 K s-1 in the aluminum nanocrystal production process. At the beginning of the nanoparticle growth, the most stable morphology is predicted to be spherical, but the energetically preferred morphology becomes cubic as the particle grows. The turning point in the particle size at which spherical morphology is no longer the most stable morphology is exhibited as a function of pressure in a condensation chamber for different cooling rates. In this paper, we focus on the need for morphology prediction based on preparation conditions. It is concluded that nanoparticles with various morphologies could be obtained by adjusting the cooling rate and pressure in the condensation chamber.
Variation of energy absorption and exposure buildup factors with incident photon energy and penetration depth for boro-tellurite (B2O3-TeO2) glasses

NASA Astrophysics Data System (ADS)

Sayyed, M. I.; Elhouichet, H.

2017-01-01

The gamma ray energy absorption (EABF) and exposure buildup factors (EBF) of (100-x)TeO2-xB2O3 glass systems (where x=5, 10, 15, 20, 22.5 and 25 mol%) have been calculated in the energy region 0.015-15 MeV up to a penetration depth of 40 mfp (mean free path). The five parameters (G-P) fitting method has been used to estimate both EABF and EBF values. Variations of EABF and EBF with incident photon energy and penetration depth have been studied. It was found that EABF and EBF values were higher in the intermediate energy region, for all the glass systems. Furthermore, boro-tellurite glass with 5 mol% B2O3, was found to present the lowest EABF and EBF values, hence it is superior gamma-ray shielding material. The results indicate that the boro-tellurite glasses can be used as radiation shielding materials.
Interchange Method in Compressible Magnetized Couette Flow: Magnetorotational and Magnetoconvective Instabilities

NASA Astrophysics Data System (ADS)

Christodoulou, Dimitris M.; Contopoulos, John; Kazanas, Demosthenes

2003-03-01

We obtain the general forms of the axisymmetric stability criteria in a magnetized compressible Couette flow using an energy variational principle, the so-called interchange or Chandrasekhar's method, which we applied successfully in the incompressible case. This formulation accounts for the simultaneous presence of gravity, rotation, a toroidal magnetic field, a weak axial magnetic field, entropy gradients, and density gradients in the initial equilibrium state. The power of the method lies in its simplicity, which allows us to derive extremely compact and physically clear expressions for the relevant stability criteria despite the inclusion of so many physical effects. In the implementation of the method, all the applicable conservation laws are explicitly taken into account during the variations of a quantity with dimensions of energy that we call the ``free-energy function.'' As in the incompressible case, the presence of an axial field invalidates the conservation laws of angular momentum and azimuthal magnetic flux and introduces instead isorotation and axial current conservation along field lines. Our results are therefore markedly different depending on whether an axial magnetic field is present, and they generalize in two simple expressions all previously known, partial stability criteria for the appearance of magnetorotational instability. Furthermore, the coupling between magnetic tension and buoyancy and its influence to the dynamics of nonhomoentropic magnetized flows become quite clear from our results. In the limits of plane-parallel atmospheres and homoentropic flows, our formulation easily recovers the stability criteria for suppression of convective and Parker instabilities, as well as some related special cases studied over 40 years ago by Newcomb and Tserkovnikov via laborious variational techniques.
A modified variational method for nonlinear vibration analysis of rotating beams including Coriolis effects

NASA Astrophysics Data System (ADS)

Tian, Jiajin; Su, Jinpeng; Zhou, Kai; Hua, Hongxing

2018-07-01

This paper presents a general formulation for nonlinear vibration analysis of rotating beams. A modified variational method combined with a multi-segment partitioning technique is employed to derive the free and transient vibration behaviors of the rotating beams. The strain energy and kinetic energy functional are formulated based on the order truncation principle of the fully geometrically nonlinear beam theory. The Coriolis effects as well as nonlinear effects due to the coupling of bending-stretching, bending-twist and twist-stretching are taken into account. The present method relaxes the need to explicitly meet the requirements of the boundary conditions for the admissible functions, and allows the use of any linearly independent, complete basis functions as admissible functions for rotating beams. Moreover, the method is readily used to deal with the nonlinear transient vibration problems for rotating beams subjected to dynamic loads. The accuracy, convergence and efficiency of the proposed method are examined by numerical examples. The influences of Coriolis and centrifugal forces on the vibration behaviors of the beams with various hub radiuses and slenderness ratios and rotating at different angular velocities are also investigated.
The Magnetron Method for the Determination of e/m for Electrons: Revisited

ERIC Educational Resources Information Center

Azooz, A. A.

2007-01-01

Additional information concerning the energy distribution function of electrons in a magnetron diode valve can be extracted. This distribution function is a manifestation of the effect of space charge at the anode. The electron energy distribution function in the magnetron is obtained from studying the variation of the anode current with the…
Ground-state energy of HeH+

NASA Astrophysics Data System (ADS)

Zhou, Bing-Lu; Zhu, Jiong-Ming; Yan, Zong-Chao

2006-06-01

The nonrelativistic ground-state energy of He4H+ is calculated using a variational method in Hylleraas coordinates. Convergence to a few parts in 1010 is achieved, which improves the best previous result of Pavanello [J. Chem. Phys. 123, 104306 (2005)]. Expectation values of the interparticle distances are evaluated. Similar results for He3H+ are also presented.
Spacecraft detumbling through energy dissipation

NASA Technical Reports Server (NTRS)

Fitz-Coy, Norman; Chatterjee, Anindya

1993-01-01

The attitude motion of a tumbling, rigid, axisymmetric spacecraft is considered. A methodology for detumbling the spacecraft through energy dissipation is presented. The differential equations governing this motion are stiff, and therefore an approximate solution, based on the variation of constants method, is developed and utilized in the analysis of the detumbling strategy. Stability of the detumbling process is also addressed.
Natural abundance deuterium and 18-oxygen effects on the precision of the doubly labeled water method

NASA Technical Reports Server (NTRS)

Horvitz, M. A.; Schoeller, D. A.

2001-01-01

The doubly labeled water method for measuring total energy expenditure is subject to error from natural variations in the background 2H and 18O in body water. There is disagreement as to whether the variations in background abundances of the two stable isotopes covary and what relative doses of 2H and 18O minimize the impact of variation on the precision of the method. We have performed two studies to investigate the amount and covariance of the background variations. These were a study of urine collected weekly from eight subjects who remained in the Madison, WI locale for 6 wk and frequent urine samples from 14 subjects during round-trip travel to a locale > or = 500 miles from Madison, WI. Background variation in excess of analytical error was detected in six of the eight nontravelers, and covariance was demonstrated in four subjects. Background variation was detected in all 14 travelers, and covariance was demonstrated in 11 subjects. The median slopes of the regression lines of delta2H vs. delta18O were 6 and 7, respectively. Modeling indicated that 2H and 18O doses yielding a 6:1 ratio of final enrichments should minimize this error introduced to the doubly labeled water method.
Natural abundance deuterium and 18-oxygen effects on the precision of the doubly labeled water method.

PubMed

Horvitz, M A; Schoeller, D A

2001-06-01

The doubly labeled water method for measuring total energy expenditure is subject to error from natural variations in the background 2H and 18O in body water. There is disagreement as to whether the variations in background abundances of the two stable isotopes covary and what relative doses of 2H and 18O minimize the impact of variation on the precision of the method. We have performed two studies to investigate the amount and covariance of the background variations. These were a study of urine collected weekly from eight subjects who remained in the Madison, WI locale for 6 wk and frequent urine samples from 14 subjects during round-trip travel to a locale > or = 500 miles from Madison, WI. Background variation in excess of analytical error was detected in six of the eight nontravelers, and covariance was demonstrated in four subjects. Background variation was detected in all 14 travelers, and covariance was demonstrated in 11 subjects. The median slopes of the regression lines of delta2H vs. delta18O were 6 and 7, respectively. Modeling indicated that 2H and 18O doses yielding a 6:1 ratio of final enrichments should minimize this error introduced to the doubly labeled water method.
Transfer of energy in Camassa-Holm and related models by use of nonunique characteristics

NASA Astrophysics Data System (ADS)

Jamróz, Grzegorz

2017-02-01

We study the propagation of energy density in finite-energy weak solutions of the Camassa-Holm and related equations. Developing the methods based on generalized nonunique characteristics, we show that the parts of energy related to positive and negative slopes are one-sided weakly continuous and of bounded variation, which allows us to define certain measures of dissipation of both parts of energy. The result is a step towards the open problem of uniqueness of dissipative solutions of the Camassa-Holm equation.
Density-based Energy Decomposition Analysis for Intermolecular Interactions with Variationally Determined Intermediate State Energies

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

Wu, Q.; Ayers, P.W.; Zhang, Y.

2009-10-28

The first purely density-based energy decomposition analysis (EDA) for intermolecular binding is developed within the density functional theory. The most important feature of this scheme is to variationally determine the frozen density energy, based on a constrained search formalism and implemented with the Wu-Yang algorithm [Q. Wu and W. Yang, J. Chem. Phys. 118, 2498 (2003) ]. This variational process dispenses with the Heitler-London antisymmetrization of wave functions used in most previous methods and calculates the electrostatic and Pauli repulsion energies together without any distortion of the frozen density, an important fact that enables a clean separation of these twomore » terms from the relaxation (i.e., polarization and charge transfer) terms. The new EDA also employs the constrained density functional theory approach [Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 24502 (2005)] to separate out charge transfer effects. Because the charge transfer energy is based on the density flow in real space, it has a small basis set dependence. Applications of this decomposition to hydrogen bonding in the water dimer and the formamide dimer show that the frozen density energy dominates the binding in these systems, consistent with the noncovalent nature of the interactions. A more detailed examination reveals how the interplay of electrostatics and the Pauli repulsion determines the distance and angular dependence of these hydrogen bonds.« less
A simple temperature-based method to estimate heterogeneous frozen ground within a distributed watershed model

NASA Astrophysics Data System (ADS)

Follum, Michael L.; Niemann, Jeffrey D.; Parno, Julie T.; Downer, Charles W.

2018-05-01

Frozen ground can be important to flood production and is often heterogeneous within a watershed due to spatial variations in the available energy, insulation by snowpack and ground cover, and the thermal and moisture properties of the soil. The widely used continuous frozen ground index (CFGI) model is a degree-day approach and identifies frozen ground using a simple frost index, which varies mainly with elevation through an elevation-temperature relationship. Similarly, snow depth and its insulating effect are also estimated based on elevation. The objective of this paper is to develop a model for frozen ground that (1) captures the spatial variations of frozen ground within a watershed, (2) allows the frozen ground model to be incorporated into a variety of watershed models, and (3) allows application in data sparse environments. To do this, we modify the existing CFGI method within the gridded surface subsurface hydrologic analysis watershed model. Among the modifications, the snowpack and frost indices are simulated by replacing air temperature (a surrogate for the available energy) with a radiation-derived temperature that aims to better represent spatial variations in available energy. Ground cover is also included as an additional insulator of the soil. Furthermore, the modified Berggren equation, which accounts for soil thermal conductivity and soil moisture, is used to convert the frost index into frost depth. The modified CFGI model is tested by application at six test sites within the Sleepers River experimental watershed in Vermont. Compared to the CFGI model, the modified CFGI model more accurately captures the variations in frozen ground between the sites, inter-annual variations in frozen ground depths at a given site, and the occurrence of frozen ground.
Hyperspherical lowest-order constrained-variational approximation to resonant Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Sze, M. W. C.; Sykes, A. G.; Blume, D.; Bohn, J. L.

2018-03-01

We study the ground-state properties of a system of N harmonically trapped bosons of mass m interacting with two-body contact interactions, from small to large scattering lengths. This is accomplished in a hyperspherical coordinate system that is flexible enough to describe both the overall scale of the gas and two-body correlations. By adapting the lowest-order constrained-variational method, we are able to semiquantitatively attain Bose-Einstein condensate ground-state energies even for gases with infinite scattering length. In the large-particle-number limit, our method provides analytical estimates for the energy per particle E0/N ≈2.5 N1 /3ℏ ω and two-body contact C2/N ≈16 N1 /6√{m ω /ℏ } for a Bose gas on resonance, where ω is the trap frequency.
Diagnosis of Middle Atmosphere Climate Sensitivity by the Climate Feedback Response Analysis Method

NASA Technical Reports Server (NTRS)

Zhu, Xun; Yee, Jeng-Hwa; Cai, Ming; Swartz, William H.; Coy, Lawrence; Aquila, Valentina; Talaat, Elsayed R.

2014-01-01

We present a new method to diagnose the middle atmosphere climate sensitivity by extending the Climate Feedback-Response Analysis Method (CFRAM) for the coupled atmosphere-surface system to the middle atmosphere. The Middle atmosphere CFRAM (MCFRAM) is built on the atmospheric energy equation per unit mass with radiative heating and cooling rates as its major thermal energy sources. MCFRAM preserves the CFRAM unique feature of an additive property for which the sum of all partial temperature changes due to variations in external forcing and feedback processes equals the observed temperature change. In addition, MCFRAM establishes a physical relationship of radiative damping between the energy perturbations associated with various feedback processes and temperature perturbations associated with thermal responses. MCFRAM is applied to both measurements and model output fields to diagnose the middle atmosphere climate sensitivity. It is found that the largest component of the middle atmosphere temperature response to the 11-year solar cycle (solar maximum vs. solar minimum) is directly from the partial temperature change due to the variation of the input solar flux. Increasing CO2 always cools the middle atmosphere with time whereas partial temperature change due to O3 variation could be either positive or negative. The partial temperature changes due to different feedbacks show distinctly different spatial patterns. The thermally driven globally averaged partial temperature change due to all radiative processes is approximately equal to the observed temperature change, ranging from 0.5 K near 70 km from the near solar maximum to the solar minimum.
The scattering of low energy positrons by helium

NASA Technical Reports Server (NTRS)

Humberston, J. W.

1973-01-01

Kohn's variational method is used to calculate the positron-helium scattering length and low energy S-wave phase shifts for a quite realistic Hylleraas type of helium function containing an electron-electron correlation term. The zero energy wavefunction is used to calculate the value of the annihilation rate parameter Z sub eff. All the results are significantly different from those for Drachman's helium model B, but are in better agreement with the available experimental data.
An automated integration-free path-integral method based on Kleinert's variational perturbation theory

NASA Astrophysics Data System (ADS)

Wong, Kin-Yiu; Gao, Jiali

2007-12-01

Based on Kleinert's variational perturbation (KP) theory [Path Integrals in Quantum Mechanics, Statistics, Polymer Physics, and Financial Markets, 3rd ed. (World Scientific, Singapore, 2004)], we present an analytic path-integral approach for computing the effective centroid potential. The approach enables the KP theory to be applied to any realistic systems beyond the first-order perturbation (i.e., the original Feynman-Kleinert [Phys. Rev. A 34, 5080 (1986)] variational method). Accurate values are obtained for several systems in which exact quantum results are known. Furthermore, the computed kinetic isotope effects for a series of proton transfer reactions, in which the potential energy surfaces are evaluated by density-functional theory, are in good accordance with experiments. We hope that our method could be used by non-path-integral experts or experimentalists as a "black box" for any given system.

Equilibrium of fluid membranes endowed with orientational order

NASA Astrophysics Data System (ADS)

Kumar Alageshan, Jaya; Chakrabarti, Buddhapriya; Hatwalne, Yashodhan

2017-04-01

Minimization of the low-temperature elastic free-energy functional of orientationlly ordered membranes involves independent variation of the membrane-shape, while keeping the orientational order on it (its texture) fixed. We propose an operational, coordinate-independent method for implementing such a variation. Using the Nelson-Peliti formulation of elasticity that emphasizes the interplay between geometry, topology, and thermal fluctuations of orientationally ordered membranes, we minimize the elastic free energy to obtain equations governing their equilibrium shape, together with associated free boundary conditions. Our results are essential for understanding and predicting equilibrium shapes as well as textures of membranes and vesicles; particularly under conditions in which shape deformations are large.
Analytic computation of energy derivatives - Relationships among partial derivatives of a variationally determined function

NASA Technical Reports Server (NTRS)

King, H. F.; Komornicki, A.

1986-01-01

Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.
Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency.

PubMed

van Aggelen, Helen; Verstichel, Brecht; Bultinck, Patrick; Van Neck, Dimitri; Ayers, Paul W; Cooper, David L

2011-02-07

Variational second order density matrix theory under "two-positivity" constraints tends to dissociate molecules into unphysical fractionally charged products with too low energies. We aim to construct a qualitatively correct potential energy surface for F(3)(-) by applying subspace energy constraints on mono- and diatomic subspaces of the molecular basis space. Monoatomic subspace constraints do not guarantee correct dissociation: the constraints are thus geometry dependent. Furthermore, the number of subspace constraints needed for correct dissociation does not grow linearly with the number of atoms. The subspace constraints do impose correct chemical properties in the dissociation limit and size-consistency, but the structure of the resulting second order density matrix method does not exactly correspond to a system of noninteracting units.
On the Use of Quartic Force Fields in Variational Calculations

NASA Technical Reports Server (NTRS)

Fortenberry, Ryan C.; Huang, Xinchuan; Yachmenev, Andrey; Thiel, Walter; Lee, Timothy J.

2013-01-01

The use of quartic force fields (QFFs) has been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this paper we outline and discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine(-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can effectively describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods. Cases are referenced where variational computations coupled with transformed QFFs produce accuracies compared to experiment for fundamental frequencies on the order of 5 cm(exp -1) and often as good as 1 cm(exp -1).
An exact variational method to calculate vibrational energies of five atom molecules beyond the normal mode approach

DOE PAGES

Yu, Hua-Gen

2002-01-01

We present a full dimensional variational algorithm to calculate vibrational energies of penta-atomic molecules. The quantum mechanical Hamiltonian of the system for J=0 is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame without any dynamical approximation. Moreover, the vibrational Hamiltonian has been obtained in an explicitly Hermitian form. Variational calculations are performed in a direct product discrete variable representation basis set. The sine functions are used for the radial coordinates, whereas the Legendre polynomials are employed for the polar angles. For the azimuthal angles, the symmetrically adapted Fourier–Chebyshev basis functions are utilized. The eigenvalue problem ismore » solved by a Lanczos iterative diagonalization algorithm. The preliminary application to methane is given. Ultimately, we made a comparison with previous results.« less
SU-E-T-161: Characterization and Validation of CT Simulator Hounsfield Units to Relative Stopping Power Values for Proton Treatment Planning

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

Schnell, E; Ahmad, S; De La Fuente Herman, T

2015-06-15

Purpose: To develop a calibration curve that includes and minimizes the variations of Hounsfield Unit (HU) from a CT scanner to Relative Stopping Power (RSP) of tissues along the proton beam path. The variations are due to scanner and proton energy, technique, phantom size and placement, and tissue arrangement. Methods: A CIRS 062 M phantom with 10 plugs of known relative electron density (RED) was scanned through a 16 slice GE Discovery CT Simulator scanner. Three setup combinations of plug distributions and techniques clinically implemented for five treatment regions were scanned with energies of 100, 120, and 140 kV. Volumetricmore » HU values were measured for each plug and scan. The RSP values derived through the Bethe-Bloch formula are currently being verified with parallel-plate ionization chamber measurements in water using 80, 150, and 225 MeV proton beam. Typical treatment plans for treatment regions of brain, head-&-neck, chest, abdomen, and pelvis are being planned and dose delivered will be compared with film and Optically Stimulated Luminescence (OSL) measurements. Results: Percentage variations were determined for each variable. For tissues close to water, variations were <1% from any given parameter. Tissues far from water equivalence (lung and bone) showed the greatest sensitivity to change (7.4% maximum) with scanner energy and up to 5.3% with positioning of the phantom. No major variations were observed for proton energies within the treatment range. Conclusion: When deriving a calibration curve, attention should be placed to low and high HU values. A thorough verification process of calculated vs. water-phantom measured RSP values at different proton energies, followed by dose validation of planned vs. measured doses in phantom with film and OSL detectors are currently being undertaken.« less
Design of tree structured matched wavelet for HRV signals of menstrual cycle.

PubMed

Rawal, Kirti; Saini, B S; Saini, Indu

2016-07-01

An algorithm is presented for designing a new class of wavelets matched to the Heart Rate Variability (HRV) signals of the menstrual cycle. The proposed wavelets are used to find HRV variations between phases of menstrual cycle. The method finds the signal matching characteristics by minimising the shape feature error using Least Mean Square method. The proposed filter banks are used for the decomposition of the HRV signal. For reconstructing the original signal, the tree structure method is used. In this approach, decomposed sub-bands are selected based upon their energy in each sub-band. Thus, instead of using all sub-bands for reconstruction, sub-bands having high energy content are used for the reconstruction of signal. Thus, a lower number of sub-bands are required for reconstruction of the original signal which shows the effectiveness of newly created filter coefficients. Results show that proposed wavelets are able to differentiate HRV variations between phases of the menstrual cycle accurately than standard wavelets.
Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.

PubMed

Höfener, Sebastian; Gomes, André Severo Pereira; Visscher, Lucas

2012-01-28

In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)] as special cases. This formulation, which is based on the time-averaged quasi-energy formalism, makes use of the variation Lagrangian techniques to allow the use of non-variational (in particular: coupled cluster) wave-function-based methods. We show how, in the time-independent limit, we naturally obtain expressions for the ground-state DFT-in-DFT and WFT-in-DFT embedding via a local potential. We furthermore provide working equations for the special case in which coupled cluster theory is used to obtain the density and excitation energies of the active subsystem. A sample application is given to demonstrate the method. © 2012 American Institute of Physics
Multiobjective Optimization of Low-Energy Trajectories Using Optimal Control on Dynamical Channels

NASA Technical Reports Server (NTRS)

Coffee, Thomas M.; Anderson, Rodney L.; Lo, Martin W.

2011-01-01

We introduce a computational method to design efficient low-energy trajectories by extracting initial solutions from dynamical channels formed by invariant manifolds, and improving these solutions through variational optimal control. We consider trajectories connecting two unstable periodic orbits in the circular restricted 3-body problem (CR3BP). Our method leverages dynamical channels to generate a range of solutions, and approximates the areto front for impulse and time of flight through a multiobjective optimization of these solutions based on primer vector theory. We demonstrate the application of our method to a libration orbit transfer in the Earth-Moon system.
Quantum structural fluctuation in para-hydrogen clusters revealed by the variational path integral method

NASA Astrophysics Data System (ADS)

Miura, Shinichi

2018-03-01

In this paper, the ground state of para-hydrogen clusters for size regime N ≤ 40 has been studied by our variational path integral molecular dynamics method. Long molecular dynamics calculations have been performed to accurately evaluate ground state properties. The chemical potential of the hydrogen molecule is found to have a zigzag size dependence, indicating the magic number stability for the clusters of the size N = 13, 26, 29, 34, and 39. One-body density of the hydrogen molecule is demonstrated to have a structured profile, not a melted one. The observed magic number stability is examined using the inherent structure analysis. We also have developed a novel method combining our variational path integral hybrid Monte Carlo method with the replica exchange technique. We introduce replicas of the original system bridging from the structured to the melted cluster, which is realized by scaling the potential energy of the system. Using the enhanced sampling method, the clusters are demonstrated to have the structured density profile in the ground state.
Quantum structural fluctuation in para-hydrogen clusters revealed by the variational path integral method.

PubMed

Miura, Shinichi

2018-03-14

In this paper, the ground state of para-hydrogen clusters for size regime N ≤ 40 has been studied by our variational path integral molecular dynamics method. Long molecular dynamics calculations have been performed to accurately evaluate ground state properties. The chemical potential of the hydrogen molecule is found to have a zigzag size dependence, indicating the magic number stability for the clusters of the size N = 13, 26, 29, 34, and 39. One-body density of the hydrogen molecule is demonstrated to have a structured profile, not a melted one. The observed magic number stability is examined using the inherent structure analysis. We also have developed a novel method combining our variational path integral hybrid Monte Carlo method with the replica exchange technique. We introduce replicas of the original system bridging from the structured to the melted cluster, which is realized by scaling the potential energy of the system. Using the enhanced sampling method, the clusters are demonstrated to have the structured density profile in the ground state.
Measurement and statistical analysis of single-molecule current-voltage characteristics, transition voltage spectroscopy, and tunneling barrier height.

PubMed

Guo, Shaoyin; Hihath, Joshua; Díez-Pérez, Ismael; Tao, Nongjian

2011-11-30

We report on the measurement and statistical study of thousands of current-voltage characteristics and transition voltage spectra (TVS) of single-molecule junctions with different contact geometries that are rapidly acquired using a new break junction method at room temperature. This capability allows one to obtain current-voltage, conductance voltage, and transition voltage histograms, thus adding a new dimension to the previous conductance histogram analysis at a fixed low-bias voltage for single molecules. This method confirms the low-bias conductance values of alkanedithiols and biphenyldithiol reported in literature. However, at high biases the current shows large nonlinearity and asymmetry, and TVS allows for the determination of a critically important parameter, the tunneling barrier height or energy level alignment between the molecule and the electrodes of single-molecule junctions. The energy level alignment is found to depend on the molecule and also on the contact geometry, revealing the role of contact geometry in both the contact resistance and energy level alignment of a molecular junction. Detailed statistical analysis further reveals that, despite the dependence of the energy level alignment on contact geometry, the variation in single-molecule conductance is primarily due to contact resistance rather than variations in the energy level alignment.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Pederson, Mark R.; Baruah, Tunna; Basurto, Luis

We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C{sub 60}, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexitymore » of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C{sub 60} molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.« less
Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

NASA Astrophysics Data System (ADS)

Pederson, Mark R.; Baruah, Tunna; Kao, Der-you; Basurto, Luis

2016-04-01

We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C60, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexity of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C60 molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.
Anticipated detection of favorable periods for wind energy production by means of information theory

NASA Astrophysics Data System (ADS)

Vogel, Eugenio; Saravia, Gonzalo; Kobe, Sigismund; Schumann, Rolf; Schuster, Rolf

Managing the electric power produced by different sources requires mixing the different response times they present. Thus, for instance, coal burning presents large time lags until operational conditions are reached while hydroelectric generation can react in a matter of some seconds or few minutes to reach the desired productivity. Wind energy production (WEP) can be instantaneously fed to the network to save fuels with low thermal inertia (gas burning for instance), but this source presents sudden variations within few hours. We report here for the first time a method based on information theory to handle WEP. This method has been successful in detecting dynamical changes in magnetic transitions and variations of stock markets. An algorithm called wlzip based on information recognition is used to recognize the information content of a time series. We make use of publically available energy data in Germany to simulate real applications. After a calibration process the system can recognize directly on the WEP data the onset of favorable periods of a desired strength. Optimization can lead to a few hours of anticipation which is enough to control the mixture of WEP with other energy sources, thus saving fuels.
Temperature Effect of Hydrogen-Like Impurity on the Ground State Energy of Strong Coupling Polaron in a RbCl Quantum Pseudodot

NASA Astrophysics Data System (ADS)

Xiao, Jing-Lin

2016-11-01

We study the ground state energy and the mean number of LO phonons of the strong-coupling polaron in a RbCl quantum pseudodot (QPD) with hydrogen-like impurity at the center. The variations of the ground state energy and the mean number of LO phonons with the temperature and the strength of the Coulombic impurity potential are obtained by employing the variational method of Pekar type and the quantum statistical theory (VMPTQST). Our numerical results have displayed that [InlineMediaObject not available: see fulltext.] the absolute value of the ground state energy increases (decreases) when the temperature increases at lower (higher) temperature regime, [InlineMediaObject not available: see fulltext.] the mean number of the LO phonons increases with increasing temperature, [InlineMediaObject not available: see fulltext.] the absolute value of ground state energy and the mean number of LO phonons are increasing functions of the strength of the Coulombic impurity potential.
Effects of temperature on the ground state of a strongly-coupling magnetic polaron and mean phonon number in RbCl quantum pseudodot

NASA Astrophysics Data System (ADS)

Sun, Yong; Ding, Zhao-Hua; Xiao, Jing-Lin

2016-07-01

On the condition of strong electron-LO phonon coupling in a RbCl quantum pseudodot (QPD), the ground state energy and the mean number of phonons are calculated by using the Pekar variational method and quantum statistical theory. The variations of the ground state energy and the mean number with respect to the temperature and the cyclotron frequency of the magnetic field are studied in detail. We find that the absolute value of the ground state energy increases (decreases) with increasing temperature when the temperature is in the lower (higher) temperature region, and that the mean number increases with increasing temperature. The absolute value of the ground state energy is a decreasing function of the cyclotron frequency of the magnetic field whereas the mean number is an increasing function of it. We find two ways to tune the ground state energy and the mean number: controlling the temperature and controlling the cyclotron frequency of the magnetic field.
Equilibrium shapes of a heterogeneous bubble in an electric field: a variational formulation and numerical verifications

NASA Astrophysics Data System (ADS)

Wang, Hanxiong; Liu, Liping; Liu, Dong

2017-03-01

The equilibrium shape of a bubble/droplet in an electric field is important for electrowetting over dielectrics (EWOD), electrohydrodynamic (EHD) enhancement for heat transfer and electro-deformation of a single biological cell among others. In this work, we develop a general variational formulation in account of electro-mechanical couplings. In the context of EHD, we identify the free energy functional and the associated energy minimization problem that determines the equilibrium shape of a bubble in an electric field. Based on this variational formulation, we implement a fixed mesh level-set gradient method for computing the equilibrium shapes. This numerical scheme is efficient and validated by comparing with analytical solutions at the absence of electric field and experimental results at the presence of electric field. We also present simulation results for zero gravity which will be useful for space applications. The variational formulation and numerical scheme are anticipated to have broad applications in areas of EWOD, EHD and electro-deformation in biomechanics.
Measurement of Intramolecular Energy Dissipation and Stiffness of a Single Peptide Molecule by Magnetically Modulated Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Kageshima, Masami; Takeda, Seiji; Ptak, Arkadiusz; Nakamura, Chikashi; Jarvis, Suzanne P.; Tokumoto, Hiroshi; Miyake, Jun

2004-12-01

A method for measuring intramolecular energy dissipation as well as stiffness variation in a single biomolecule in situ by atomic force microscopy (AFM) is presented. An AFM cantilever is magnetically modulated at an off-resonance frequency while it elongates a single peptide molecule in buffer solution. The molecular stiffness and the energy dissipation are measured via the amplitude and phase lag in the response signal. Data showing a peculiar feature in both profiles of stiffness and dissipation is presented. This suggests that the present method is more sensitive to the state of the molecule than the conventional force-elongation measurement is.
Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly

PubMed Central

Ricci, Clarisse Gravina; Li, Bo; Cheng, Li-Tien; Dzubiella, Joachim; McCammon, J. Andrew

2018-01-01

Predicting solvation free energies and describing the complex water behavior that plays an important role in essentially all biological processes is a major challenge from the computational standpoint. While an atomistic, explicit description of the solvent can turn out to be too expensive in large biomolecular systems, most implicit solvent methods fail to capture “dewetting” effects and heterogeneous hydration by relying on a pre-established (i.e., guessed) solvation interface. Here we focus on the Variational Implicit Solvent Method, an implicit solvent method that adds water “plasticity” back to the picture by formulating the solvation free energy as a functional of all possible solvation interfaces. We survey VISM's applications to the problem of molecular recognition and report some of the most recent efforts to tailor VISM for more challenging scenarios, with the ultimate goal of including thermal fluctuations into the framework. The advances reported herein pave the way to make VISM a uniquely successful approach to characterize complex solvation properties in the recognition and binding of large-scale biomolecular complexes. PMID:29484300

Outburst of GX304-1 Monitored with INTEGRAL: Positive Correlation Between the Cyclotron Line Energy and Flux

NASA Technical Reports Server (NTRS)

Klochkov, D.; Doroshenko, V.; Santangelo, A.; Staubert, R.; Ferrigno, C.; Kretschmar, P.; Caballero, I.; Wilms, J.; Kreykenbohm, I.; Pottschmidt, I.;

2012-01-01

Context. X-ray spectra of many accreting pulsars exhibit significant variations as a function of flux and thus of mass accretion rate. In some of these pulsars, the centroid energy of the cyclotron line(s), which characterizes the magnetic field strength at the site of the X-ray emission, has been found to vary systematically with flux. Aims. GX304-1 is a recently established cyclotron line source with a line energy around 50 keV. Since 2009, the pulsar shows regular outbursts with the peak flux exceeding one Crab. We analyze the INTEGRAL observations of the source during its outburst in January-February 2012. Methods. The observations covered almost the entire outburst, allowing us to measure the source's broad-band X-my spectrum at different flux levels. We report on the variations in the spectral parameters with luminosity and focus on the variations in the cyclotron line. Results. The centroid energy of the line is found to be positively correlated with the luminosity. We interpret this result as a manifestation of the local sub-Eddington (sub-critical) accretion regime operating in the source.

Electronic state and photoionization cross section of a single dopant in GaN/InGaN core/shell quantum dot under magnetic field and hydrostatic pressure

NASA Astrophysics Data System (ADS)

Aouami, A. El; Feddi, E.; Talbi, A.; Dujardin, F.; Duque, C. A.

2018-06-01

In this study, we have investigated the simultaneous influence of magnetic field combined to the hydrostatic pressure and the geometrical confinement on the behavior of a single dopant confined in GaN/InGaN core/shell quantum dots. Within the scheme of the effective-mass approximation, the eigenvalues equation has solved by using the variational method with one-parameter trial wavefunctions. Variation of the ground state binding energy of the single dopant is determined according to the magnetic field and hydrostatic pressure for several dimensions of the heterostructure. The results show that the binding energy is strongly dependent on the core/shell sizes, the magnetic field, and the hydrostatic pressure. The analysis of the photoionization cross section, corresponding to optical transitions associated to the first donor energy level and the conduction band, shows clearly that the reduction of the dot dimensions and/or the simultaneous influences of applied magnetic field, combined to the hydrostatic pressure strength, cause a shift in resonance peaks towards the higher energies with important variations in the magnitude of the resonant peaks.
Household energy management strategies in Bulgaria's transitioning energy sector

NASA Astrophysics Data System (ADS)

Carper, Mark Daniel Lynn

Recent transition literature of post-socialist states has addressed the shortcomings of a rapid blanket implementation of neo-liberal policies and practices placed upon a landscape barren of the needed institutions and experiences. Included in these observations are the policy-making oversight of spatial socioeconomic variations and their individual and diverse methods of coping with their individual challenges. Of such literature addressing the case of Bulgaria, a good portion deals with the spatial consequences of restructuring as well as with embedded disputes over access to and control of resources. With few exceptions, studies of Bulgaria's changing energy sector have largely been at the state level and have not been placed within the context of spatial disparities of socioeconomic response. By exploring the variations of household energy management strategies across space, my dissertation places this resource within such a theoretical context and offers analysis based on respective levels of economic and human development, inherited material infrastructures, the organization and activities of institutions, and fuel and technological availability. A closed survey was distributed to explore six investigational themes across four geographic realms. The investigational themes include materials of housing construction, methods of household heating, use of electrical appliances, energy conservation strategies, awareness and use of energy conservation technologies, and attitudes toward the transitioning energy sector. The geographic realms include countrywide results, the urban-rural divide, regional variations, and urban divisions of the capital city, Sofia. Results conclude that, indeed, energy management strategies at the household level have been shaped by multiple variables, many of which differ across space. These variables include price sensitivity, degree of dependence on remnant technologies, fuel and substitute availability, and level of human and socioeconomic development. Thus far, the state has taken a very limited role in improving residential energy efficiency despite the increased energy expenditure burdens that most households face. Yet lacking are affordable technologies, educational campaigns, and individual financing mechanisms or incentives. As shown, where there is an informed, active, and financially capable population, improved household efficiency is more likely to be the winning strategy for both the goals of the individual as well as of the state.
Dimensional oscillation. A fast variation of energy embedding gives good results with the AMBER potential energy function.

PubMed

Snow, M E; Crippen, G M

1991-08-01

The structure of the AMBER potential energy surface of the cyclic tetrapeptide cyclotetrasarcosyl is analyzed as a function of the dimensionality of coordinate space. It is found that the number of local energy minima decreases as the dimensionality of the space increases until some limit at which point equipotential subspaces appear. The applicability of energy embedding methods to finding global energy minima in this type of energy-conformation space is explored. Dimensional oscillation, a computationally fast variant of energy embedding is introduced and found to sample conformation space widely and to do a good job of finding global and near-global energy minima.
Variational methods in supersymmetric lattice field theory: The vacuum sector

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

Duncan, A.; Meyer-Ortmanns, H.; Roskies, R.

1987-12-15

The application of variational methods to the computation of the spectrum in supersymmetric lattice theories is considered, with special attention to O(N) supersymmetric sigma models. Substantial cancellations are found between bosonic and fermionic contributions even in approximate Ansa$uml: tze for the vacuum wave function. The nonlinear limit of the linear sigma model is studied in detail, and it is shown how to construct an appropriate non-Gaussian vacuum wave function for the nonlinear model. The vacuum energy is shown to be of order unity in lattice units in the latter case, after infinite cancellations.
LINEAR LATTICE AND TRAJECTORY RECONSTRUCTION AND CORRECTION AT FAST LINEAR ACCELERATOR

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

Romanov, A.; Edstrom, D.; Halavanau, A.

2017-07-16

The low energy part of the FAST linear accelerator based on 1.3 GHz superconducting RF cavities was successfully commissioned [1]. During commissioning, beam based model dependent methods were used to correct linear lattice and trajectory. Lattice correction algorithm is based on analysis of beam shape from profile monitors and trajectory responses to dipole correctors. Trajectory responses to field gradient variations in quadrupoles and phase variations in superconducting RF cavities were used to correct bunch offsets in quadrupoles and accelerating cavities relative to their magnetic axes. Details of used methods and experimental results are presented.
Significant Variation of Post-critical SsPmp Amplitude as a Result of Variation in Near-surface Velocity: Observations from the Yellowknife Array

NASA Astrophysics Data System (ADS)

Ferragut, G.; Liu, T.; Klemperer, S. L.

2017-12-01

In recent years Virtual Deep Seismic Sounding (VDSS) emerged as a novel method to image the Moho, which uses the post-critical reflection P waves at the Moho generated by teleseismic S waves at the free surface near the receivers (SsPmp). However, observed SsPmp sometimes have significantly lower amplitude than predicted, raising doubts among the seismic community on the theoretical basis of the method. With over two decades of continuous digital broadband records and major subduction zones in the range of 30-50 degrees, the Yellowknife Array in northern Canada provides a rich opportunity for observation of post-critical SsPmp. We analyze S wave coda of events with epicenter distances of 30-50°, and pay special attention to earthquakes in a narrow azimuth range that encompasses the Kamchatka Peninsula. Among 21 events with strong direct S energy on the radial components, we observe significant variation of SsPmp energy. After associating the SsPmp energy with the virtual source location of each event, we observe a general trend of decreasing SsPmp energy from NE to SW. As the trend coincides with the transition from exposed basement of the Slave Craton to Paleozoic platform covered by Phanerozoic sediment, we interpret the decreasing SsPmp energy as a result of lower S velocity at the virtual sources, which reduces S-to-P reflection coefficients. We plan to include more events from the Aleutian Islands, the virtual sources of which are primarily located in the Paleozoic platform. This will allow us to further investigate the relationship between SsPmp amplitude and near-surface velocity.
Sub-second variations of high energy ( 300 keV) hard X-ray emission from solar flares

NASA Technical Reports Server (NTRS)

Bai, Taeil

1986-01-01

Subsecond variations of hard X-ray emission from solar flares were first observed with a balloon-borne detector. With the launch of the Solar Maximum Mission (SMM), it is now well known that subsecond variations of hard X-ray emission occur quite frequently. Such rapid variations give constraints on the modeling of electron energization. Such rapid variations reported until now, however, were observed at relatively low energies. Fast mode data obtained by the Hard X-ray Burst Spectrometer (HXRBS) has time resolution of approximately 1 ms but has no energy resolution. Therefore, rapid fluctuations observed in the fast-mode HXRBS data are dominated by the low energy hard X-rays. It is of interest to know whether rapid fluctuations are observed in high-energy X-rays. The highest energy band at which subsecond variations were observed is 223 to 1057 keV. Subsecond variations observed with HXRBS at energies greater than 300 keV are reported, and the implications discussed.
Evaluating National Environmental Sustainability: Performance Measures and Influential Factors for OECD-Member Countries featuring Canadian Performance and Policy Implications

NASA Astrophysics Data System (ADS)

Calbick, Kenneth S.

This research reviews five studies that evaluate national environmental sustainability with composite indices; performs uncertainty and sensitivity analyses of techniques for building a composite index; completes principal components factor analysis to help build subindices measuring waste and pollution, sustainable energy, sustainable food, nature conservation, and sustainable cities (Due to its current importance, the greenhouse gases (GHG) indicator is included individually as another policy measure.); analyses factors that seem to influence performance: climate, population growth, population density, economic output, technological development, industrial structure, energy prices, environmental governance, pollution abatement and control expenditures, and environmental pricing; and explores Canadian policy implications of the results. The techniques to build composite indices include performance indicator selection, missing data treatment, normalisation technique, scale-effect adjustments, weights, and aggregation method. Scale-effect adjustments and normalisation method are significant sources of uncertainty inducing 68% of the observed variation in a country's final rank at the 95% level of confidence. Choice of indicators also introduces substantial variation as well. To compensate for this variation, the current study recommends that a composite index should always be analysed with other policy subindices and individual indicators. Moreover, the connection between population and consumption indicates that per capita scale-effect adjustments should be used for certain indicators. Rather than ranking normalisation, studies should use a method that retains information from the raw indicator values. Multiple regression and cluster analyses indicate economic output, environmental governance, and energy prices are major influential factors, with energy prices the most important. It is statistically significant for five out of seven performance measures at the 95% level of confidence: 37% variance explained on the environmental sustainability performance composite indicator out of 73%, 55% (of 55%) on the waste and pollution subindex, 20% (of 70%) on the sustainable energy subindex, 5% (of 100%) on the sustainable cities subindex, and 55% (of 81%) on the GHG indicator. Energy prices are relevant to Canadian policy; increasing prices could substantially improve Canada's performance. Policy makers should increase energy prices through a carbon pricing strategy that is congruent with the ecological fiscal reform advanced by the National Round Table on the Environment and the Economy. Keywords: sustainable development; composite indices; environmental policy; environmental governance; energy prices; Canada.
Ground-state energy of HeH{sup +}

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

Zhou Binglu; Zhu Jiongming; Yan Zongchao

2006-06-15

The nonrelativistic ground-state energy of {sup 4}HeH{sup +} is calculated using a variational method in Hylleraas coordinates. Convergence to a few parts in 10{sup 10} is achieved, which improves the best previous result of Pavanello et al. [J. Chem. Phys. 123, 104306 (2005)]. Expectation values of the interparticle distances are evaluated. Similar results for {sup 3}HeH{sup +} are also presented.
Effect of concentration variation in graphene oxide (GO) membranes for water flux optimization

NASA Astrophysics Data System (ADS)

Kumar, Shani; Garg, Amit; Chowdhuri, Arijit

2018-05-01

Graphene oxide, sister material of Graphene has generated tremendous research interest in fields of energy storage, catalyst material, adsorbent material for heavy metals and dyes, green energy production, drug delivery agent, a gas sensing material as well as in membrane based water purification and desalination systems1-3 etc. In this paper, we are reporting the effect of concentration variation in GO membranes on water flux. GO has been synthesized by Hummer's method with related characterizations like XRD, Raman, SEM and FTIR carried out. GO membranes have been developed using pressure assisted filtration assembly (Water Vac-100) over Cellulose Acetate membrane support (47 mm dia. and 0.45 µm pore size), Millipore.
Visualizing the orientational dependence of an intermolecular potential

NASA Astrophysics Data System (ADS)

Sweetman, Adam; Rashid, Mohammad A.; Jarvis, Samuel P.; Dunn, Janette L.; Rahe, Philipp; Moriarty, Philip

2016-02-01

Scanning probe microscopy can now be used to map the properties of single molecules with intramolecular precision by functionalization of the apex of the scanning probe tip with a single atom or molecule. Here we report on the mapping of the three-dimensional potential between fullerene (C60) molecules in different relative orientations, with sub-Angstrom resolution, using dynamic force microscopy (DFM). We introduce a visualization method which is capable of directly imaging the variation in equilibrium binding energy of different molecular orientations. We model the interaction using both a simple approach based around analytical Lennard-Jones potentials, and with dispersion-force-corrected density functional theory (DFT), and show that the positional variation in the binding energy between the molecules is dominated by the onset of repulsive interactions. Our modelling suggests that variations in the dispersion interaction are masked by repulsive interactions even at displacements significantly larger than the equilibrium intermolecular separation.
Non-Isothermic Chemical Kinetics in the Undergraduate Laboratory: Arrhenius Parameters from Experiments with Hyperbolic Temperature Variation.

ERIC Educational Resources Information Center

Salvador, F.; And Others

1984-01-01

Describes a method which adapts itself to the characteristics of the kinetics of a chemical reaction in solution, enabling students to determine the Arrhenius parameters with satisfactory accuracy by means of a single non-isothermic experiment. Both activation energy and the preexponential factor values can be obtained by the method. (JN)
Quantifying the statistical importance of utilizing regression over classic energy intensity calculations for tracking efficiency improvements in industry

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

Nimbalkar, Sachin U.; Wenning, Thomas J.; Guo, Wei

In the United States, manufacturing facilities account for about 32% of total domestic energy consumption in 2014. Robust energy tracking methodologies are critical to understanding energy performance in manufacturing facilities. Due to its simplicity and intuitiveness, the classic energy intensity method (i.e. the ratio of total energy use over total production) is the most widely adopted. However, the classic energy intensity method does not take into account the variation of other relevant parameters (i.e. product type, feed stock type, weather, etc.). Furthermore, the energy intensity method assumes that the facilities’ base energy consumption (energy use at zero production) is zero,more » which rarely holds true. Therefore, it is commonly recommended to utilize regression models rather than the energy intensity approach for tracking improvements at the facility level. Unfortunately, many energy managers have difficulties understanding why regression models are statistically better than utilizing the classic energy intensity method. While anecdotes and qualitative information may convince some, many have major reservations about the accuracy of regression models and whether it is worth the time and effort to gather data and build quality regression models. This paper will explain why regression models are theoretically and quantitatively more accurate for tracking energy performance improvements. Based on the analysis of data from 114 manufacturing plants over 12 years, this paper will present quantitative results on the importance of utilizing regression models over the energy intensity methodology. This paper will also document scenarios where regression models do not have significant relevance over the energy intensity method.« less
Does choice of estimators influence conclusions from true metabolizable energy feeding trials?

USGS Publications Warehouse

Sherfy, M.H.; Kirkpatrick, R.L.; Webb, K.E.

2005-01-01

True metabolizable energy (TME) is a measure of avian dietary quality that accounts for metabolic fecal and endogenous urinary energy losses (EL) of non-dietary origin. The TME is calculated using a bird fed the test diet and an estimate of EL derived from another bird (Paired Bird Correction), the same bird (Self Correction), or several other birds (Group Mean Correction). We evaluated precision of these estimators by using each to calculate TME of three seed diets in blue-winged teal (Anas discors). The TME varied by <2% among estimators for all three diets, and Self Correction produced the least variable TMEs for each. The TME did not differ between estimators in nine paired comparisons within diets, but variation between estimators within individual birds was sufficient to be of practical consequence. Although differences in precision among methods were slight, Self Correction required the lowest sample size to achieve a given precision. Feeding trial methods that minimize variation among individuals have several desirable properties, including higher precision of TME estimates and more rigorous experimental control. Consequently, we believe that Self Correction is most likely to accurately represent nutritional value of food items and should be considered the standard method for TME feeding trials. ?? Dt. Ornithologen-Gesellschaft e.V. 2005.
The role of water in unconventional in situ energy resource extraction technologies: Chapter 7 in Food, energy, and water: The chemistry connection

USGS Publications Warehouse

Gallegos, Tanya J.; Bern, Carleton R.; Birdwell, Justin E.; Haines, Seth S.; Engle, Mark A.

2015-01-01

Global trends toward developing new energy resources from lower grade, larger tonnage deposits that are not generally accessible using “conventional” extraction methods involve variations of subsurface in situ extraction techniques including in situ oil-shale retorting, hydraulic fracturing of petroleum reservoirs, and in situ recovery (ISR) of uranium. Although these methods are economically feasible and perhaps result in a smaller above-ground land-use footprint, there remain uncertainties regarding potential subsurface impacts to groundwater. This chapter provides an overview of the role of water in these technologies and the opportunities and challenges for water reuse and recycling.
Energy hyperspace for stacking interaction in AU/AU dinucleotide step: Dispersion-corrected density functional theory study.

PubMed

Mukherjee, Sanchita; Kailasam, Senthilkumar; Bansal, Manju; Bhattacharyya, Dhananjay

2014-01-01

Double helical structures of DNA and RNA are mostly determined by base pair stacking interactions, which give them the base sequence-directed features, such as small roll values for the purine-pyrimidine steps. Earlier attempts to characterize stacking interactions were mostly restricted to calculations on fiber diffraction geometries or optimized structure using ab initio calculations lacking variation in geometry to comment on rather unusual large roll values observed in AU/AU base pair step in crystal structures of RNA double helices. We have generated stacking energy hyperspace by modeling geometries with variations along the important degrees of freedom, roll, and slide, which were chosen via statistical analysis as maximally sequence dependent. Corresponding energy contours were constructed by several quantum chemical methods including dispersion corrections. This analysis established the most suitable methods for stacked base pair systems despite the limitation imparted by number of atom in a base pair step to employ very high level of theory. All the methods predict negative roll value and near-zero slide to be most favorable for the purine-pyrimidine steps, in agreement with Calladine's steric clash based rule. Successive base pairs in RNA are always linked by sugar-phosphate backbone with C3'-endo sugars and this demands C1'-C1' distance of about 5.4 Å along the chains. Consideration of an energy penalty term for deviation of C1'-C1' distance from the mean value, to the recent DFT-D functionals, specifically ωB97X-D appears to predict reliable energy contour for AU/AU step. Such distance-based penalty improves energy contours for the other purine-pyrimidine sequences also. © 2013 Wiley Periodicals, Inc. Biopolymers 101: 107-120, 2014. Copyright © 2013 Wiley Periodicals, Inc.
Inelastic scattering with Chebyshev polynomials and preconditioned conjugate gradient minimization.

PubMed

Temel, Burcin; Mills, Greg; Metiu, Horia

2008-03-27

We describe and test an implementation, using a basis set of Chebyshev polynomials, of a variational method for solving scattering problems in quantum mechanics. This minimum error method (MEM) determines the wave function Psi by minimizing the least-squares error in the function (H Psi - E Psi), where E is the desired scattering energy. We compare the MEM to an alternative, the Kohn variational principle (KVP), by solving the Secrest-Johnson model of two-dimensional inelastic scattering, which has been studied previously using the KVP and for which other numerical solutions are available. We use a conjugate gradient (CG) method to minimize the error, and by preconditioning the CG search, we are able to greatly reduce the number of iterations necessary; the method is thus faster and more stable than a matrix inversion, as is required in the KVP. Also, we avoid errors due to scattering off of the boundaries, which presents substantial problems for other methods, by matching the wave function in the interaction region to the correct asymptotic states at the specified energy; the use of Chebyshev polynomials allows this boundary condition to be implemented accurately. The use of Chebyshev polynomials allows for a rapid and accurate evaluation of the kinetic energy. This basis set is as efficient as plane waves but does not impose an artificial periodicity on the system. There are problems in surface science and molecular electronics which cannot be solved if periodicity is imposed, and the Chebyshev basis set is a good alternative in such situations.
Response in thermal neutrons intensity on the activation of seismic processes

NASA Astrophysics Data System (ADS)

Antonova, Valentina; Chubenko, Alexandr; Kryukov, Sergey; Lutsenko, Vadim

2017-04-01

Results of study of thermal and high-energy neutrons intensity during the activation of seismic activity are presented. Installations are located close to the fault of the earth's crust at the high-altitude station of cosmic rays (3340 m above sea level, 20 km from Almaty) in the mountains of Northern Tien-Shan. High correlation and similarity of responses to changes of space and geophysical conditions in the absence of seismic activity are obtained between data of thermal neutron detectors and data of the standard neutron monitor, recording the intensity of high-energy particles. These results confirm the genetic connection of thermal neutrons at the Earth's surface with high-energy neutrons of the galactic origin and suggest same sources of disturbances of their flux. However, observations and analysis of experimental data during the activation of seismic activity showed the frequent breakdown of the correlation between the intensity of thermal and high-energy neutrons and the absence of similarity between variations during these periods. We suppose that the cause of this phenomenon is the additional thermal neutron flux of the lithospheric origin, which appears under these conditions. Method of separating of thermal neutron intensity variations of the lithospheric origin from neutrons variations generated in the atmosphere is proposed. We used this method for analysis of variations of thermal neutrons intensity during earthquakes (with intensity ≥ 3b) in the vicinity of Almaty which took place in 2006-2015. The increase of thermal neutrons flux of the lithospheric origin during of seismic processes activation was observed for 60% of events. However, before the earthquake the increase of thermal neutron flux is only observed for 25-30% of events. It is shown that the amplitude of the additional thermal neutron flux from the Earth's crust is equal to 5-7% of the background level.
Chatter detection in milling process based on VMD and energy entropy

NASA Astrophysics Data System (ADS)

Liu, Changfu; Zhu, Lida; Ni, Chenbing

2018-05-01

This paper presents a novel approach to detect the milling chatter based on Variational Mode Decomposition (VMD) and energy entropy. VMD has already been employed in feature extraction from non-stationary signals. The parameters like number of modes (K) and the quadratic penalty (α) need to be selected empirically when raw signal is decomposed by VMD. Aimed at solving the problem how to select K and α, the automatic selection method of VMD's based on kurtosis is proposed in this paper. When chatter occurs in the milling process, energy will be absorbed to chatter frequency bands. To detect the chatter frequency bands automatically, the chatter detection method based on energy entropy is presented. The vibration signal containing chatter frequency is simulated and three groups of experiments which represent three cutting conditions are conducted. To verify the effectiveness of method presented by this paper, chatter feather extraction has been successfully employed on simulation signals and experimental signals. The simulation and experimental results show that the proposed method can effectively detect the chatter.

Energy, ecology and the distribution of microbial life.

PubMed

Macalady, Jennifer L; Hamilton, Trinity L; Grettenberger, Christen L; Jones, Daniel S; Tsao, Leah E; Burgos, William D

2013-07-19

Mechanisms that govern the coexistence of multiple biological species have been studied intensively by ecologists since the turn of the nineteenth century. Microbial ecologists in the meantime have faced many fundamental challenges, such as the lack of an ecologically coherent species definition, lack of adequate methods for evaluating population sizes and community composition in nature, and enormous taxonomic and functional diversity. The accessibility of powerful, culture-independent molecular microbiology methods offers an opportunity to close the gap between microbial science and the main stream of ecological theory, with the promise of new insights and tools needed to meet the grand challenges humans face as planetary engineers and galactic explorers. We focus specifically on resources related to energy metabolism because of their direct links to elemental cycling in the Earth's history, engineering applications and astrobiology. To what extent does the availability of energy resources structure microbial communities in nature? Our recent work on sulfur- and iron-oxidizing autotrophs suggests that apparently subtle variations in the concentration ratios of external electron donors and acceptors select for different microbial populations. We show that quantitative knowledge of microbial energy niches (population-specific patterns of energy resource use) can be used to predict variations in the abundance of specific taxa in microbial communities. Furthermore, we propose that resource ratio theory applied to micro-organisms will provide a useful framework for identifying how environmental communities are organized in space and time.
Energy, ecology and the distribution of microbial life

PubMed Central

Macalady, Jennifer L.; Hamilton, Trinity L.; Grettenberger, Christen L.; Jones, Daniel S.; Tsao, Leah E.; Burgos, William D.

2013-01-01

Mechanisms that govern the coexistence of multiple biological species have been studied intensively by ecologists since the turn of the nineteenth century. Microbial ecologists in the meantime have faced many fundamental challenges, such as the lack of an ecologically coherent species definition, lack of adequate methods for evaluating population sizes and community composition in nature, and enormous taxonomic and functional diversity. The accessibility of powerful, culture-independent molecular microbiology methods offers an opportunity to close the gap between microbial science and the main stream of ecological theory, with the promise of new insights and tools needed to meet the grand challenges humans face as planetary engineers and galactic explorers. We focus specifically on resources related to energy metabolism because of their direct links to elemental cycling in the Earth's history, engineering applications and astrobiology. To what extent does the availability of energy resources structure microbial communities in nature? Our recent work on sulfur- and iron-oxidizing autotrophs suggests that apparently subtle variations in the concentration ratios of external electron donors and acceptors select for different microbial populations. We show that quantitative knowledge of microbial energy niches (population-specific patterns of energy resource use) can be used to predict variations in the abundance of specific taxa in microbial communities. Furthermore, we propose that resource ratio theory applied to micro-organisms will provide a useful framework for identifying how environmental communities are organized in space and time. PMID:23754819
Quasi-static responses and variational principles in gradient plasticity

NASA Astrophysics Data System (ADS)

Nguyen, Quoc-Son

2016-12-01

Gradient models have been much discussed in the literature for the study of time-dependent or time-independent processes such as visco-plasticity, plasticity and damage. This paper is devoted to the theory of Standard Gradient Plasticity at small strain. A general and consistent mathematical description available for common time-independent behaviours is presented. Our attention is focussed on the derivation of general results such as the description of the governing equations for the global response and the derivation of related variational principles in terms of the energy and the dissipation potentials. It is shown that the quasi-static response under a loading path is a solution of an evolution variational inequality as in classical plasticity. The rate problem and the rate minimum principle are revisited. A time-discretization by the implicit scheme of the evolution equation leads to the increment problem. An increment of the response associated with a load increment is a solution of a variational inequality and satisfies also a minimum principle if the energy potential is convex. The increment minimum principle deals with stables solutions of the variational inequality. Some numerical methods are discussed in view of the numerical simulation of the quasi-static response.
A study of effective atomic numbers and electron densities of some vitamins for electron, H, He and C ion interactions

NASA Astrophysics Data System (ADS)

Büyükyıldız, M.

2017-09-01

The radiological properties of some vitamins such as Retinol, Beta-carotene, Riboflavin, Niacin, Niacinamide, Pantothenic acid, Pyridoxine, Pyridoxamine, Pyridoxal, Biotin, Folic acid, Ascorbic acid, Cholecalciferol, Alpha-tocopherol, Gamma-tocopherol, Phylloquinone have been investigated with respect to total electron interaction and some heavy charged particle interaction as means of effective atomic numbers (Z_{eff}) and electron densities (N_{eff}) for the first time. Calculations were performed for total electron interaction and heavy ions such as H, He and C ion interactions in the energy region 10keV-10MeV by using a logarithmic interpolation method. Variations in Z_{eff}'s and N_{eff}'s of given vitamins have been studied according to the energy of electron or heavy charged particles, and significant variations have been observed for all types of interaction in the given energy region. The maximum values of Z_{eff} have been found in the different energy regions for different interactions remarkably and variations in N_{eff} seem approximately to be the same with variation in Z_{eff} for the given vitamins as expected. Z_{eff} values of some vitamins were plotted together and compared with each other for electron, H, He and C interactions and the ratios of Z_{eff}/ < A > have been changed in the range of 0.25-0.36, 0.20-0.36, 0.22-0.35 and 0.20-0.35 for electron, H, He and C interactions, respectively.
Wavelet energy-guided level set-based active contour: a segmentation method to segment highly similar regions.

PubMed

Achuthan, Anusha; Rajeswari, Mandava; Ramachandram, Dhanesh; Aziz, Mohd Ezane; Shuaib, Ibrahim Lutfi

2010-07-01

This paper introduces an approach to perform segmentation of regions in computed tomography (CT) images that exhibit intra-region intensity variations and at the same time have similar intensity distributions with surrounding/adjacent regions. In this work, we adapt a feature computed from wavelet transform called wavelet energy to represent the region information. The wavelet energy is embedded into a level set model to formulate the segmentation model called wavelet energy-guided level set-based active contour (WELSAC). The WELSAC model is evaluated using several synthetic and CT images focusing on tumour cases, which contain regions demonstrating the characteristics of intra-region intensity variations and having high similarity in intensity distributions with the adjacent regions. The obtained results show that the proposed WELSAC model is able to segment regions of interest in close correspondence with the manual delineation provided by the medical experts and to provide a solution for tumour detection. Copyright 2010 Elsevier Ltd. All rights reserved.
Few-body problem in terms of correlated Gaussians

NASA Astrophysics Data System (ADS)

Silvestre-Brac, Bernard; Mathieu, Vincent

2007-10-01

In their textbook, Suzuki and Varga [Stochastic Variational Approach to Quantum-Mechanical Few-Body Problems (Springer, Berlin, 1998)] present the stochastic variational method with the correlated Gaussian basis in a very exhaustive way. However, the Fourier transform of these functions and their application to the management of a relativistic kinetic energy operator are missing and cannot be found in the literature. In this paper we present these interesting formulas. We also give a derivation for formulations concerning central potentials.
Two Novel Methods and Multi-Mode Periodic Solutions for the Fermi-Pasta-Ulam Model

NASA Astrophysics Data System (ADS)

Arioli, Gianni; Koch, Hans; Terracini, Susanna

2005-04-01

We introduce two novel methods for studying periodic solutions of the FPU β-model, both numerically and rigorously. One is a variational approach, based on the dual formulation of the problem, and the other involves computer-assisted proofs. These methods are used e.g. to construct a new type of solutions, whose energy is spread among several modes, associated with closely spaced resonances.
Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation

NASA Astrophysics Data System (ADS)

Zhao, Yanxiang; Kwan, Yuen-Yick; Che, Jianwei; Li, Bo; McCammon, J. Andrew

2013-07-01

A phase-field variational implicit-solvent approach is developed for the solvation of charged molecules. The starting point of such an approach is the representation of a solute-solvent interface by a phase field that takes one value in the solute region and another in the solvent region, with a smooth transition from one to the other on a small transition layer. The minimization of an effective free-energy functional of all possible phase fields determines the equilibrium conformations and free energies of an underlying molecular system. All the surface energy, the solute-solvent van der Waals interaction, and the electrostatic interaction are coupled together self-consistently through a phase field. The surface energy results from the minimization of a double-well potential and the gradient of a field. The electrostatic interaction is described by the Coulomb-field approximation. Accurate and efficient methods are designed and implemented to numerically relax an underlying charged molecular system. Applications to single ions, a two-plate system, and a two-domain protein reveal that the new theory and methods can capture capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics simulations. Comparisons of the phase-field and the original sharp-interface variational approaches are discussed.
Description of nuclear systems with a self-consistent configuration-mixing approach. II. Application to structure and reactions in even-even s d -shell nuclei

NASA Astrophysics Data System (ADS)

Robin, C.; Pillet, N.; Dupuis, M.; Le Bloas, J.; Peña Arteaga, D.; Berger, J.-F.

2017-04-01

Background: The variational multiparticle-multihole configuration mixing approach to nuclei has been proposed about a decade ago. While the first applications followed rapidly, the implementation of the full formalism of this method has only been recently completed and applied in C. Robin, N. Pillet, D. Peña Arteaga, and J.-F. Berger, [Phys. Rev. C 93, 024302 (2016)], 10.1103/PhysRevC.93.024302 to 12C as a test-case. Purpose: The main objective of the present paper is to carry on the study that was initiated in that reference, in order to put the variational multiparticle-multihole configuration mixing method to more stringent tests. To that aim we perform a systematic study of even-even s d -shell nuclei. Method: The wave function of these nuclei is taken as a configuration mixing built on orbitals of the s d -shell, and both the mixing coefficients of the nuclear state and the single-particle wave functions are determined consistently from the same variational principle. As in the previous works, the calculations are done using the D1S Gogny force. Results: Various ground-state properties are analyzed. In particular, the correlation content and composition of the wave function as well as the single-particle orbitals and energies are examined. Binding energies and charge radii are also calculated and compared to experiment. The description of the first excited state is also examined and the corresponding transition densities are used as input for the calculation of reaction processes such as inelastic electron and proton scattering. Special attention is paid to the effect of the optimization of the single-particle states consistently with the correlations of the system. Conclusions: The variational multiparticle-multihole configuration mixing approach is systematically applied to the description of even-even s d -shell nuclei. Globally, the results are satisfying and encouraging. In particular, charge radii and excitation energies are nicely reproduced. However, the chosen valence-space truncation scheme precludes achieving maximum collectivity in the studied nuclei. Further refinement of the method and a better-suited interaction are necessary to remedy this situation.
Variations in embodied energy and carbon emission intensities of construction materials

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

Wan Omar, Wan-Mohd-Sabki; School of Environmental Engineering, Universiti Malaysia Perlis, 02600 Arau, Perlis; Doh, Jeung-Hwan, E-mail: j.doh@griffith.edu.au

2014-11-15

Identification of parameter variation allows us to conduct more detailed life cycle assessment (LCA) of energy and carbon emission material over their lifecycle. Previous research studies have demonstrated that hybrid LCA (HLCA) can generally overcome the problems of incompleteness and accuracy of embodied energy (EE) and carbon (EC) emission assessment. Unfortunately, the current interpretation and quantification procedure has not been extensively and empirically studied in a qualitative manner, especially in hybridising between the process LCA and I-O LCA. To determine this weakness, this study empirically demonstrates the changes in EE and EC intensities caused by variations to key parameters inmore » material production. Using Australia and Malaysia as a case study, the results are compared with previous hybrid models to identify key parameters and issues. The parameters considered in this study are technological changes, energy tariffs, primary energy factors, disaggregation constant, emission factors, and material price fluctuation. It was found that changes in technological efficiency, energy tariffs and material prices caused significant variations in the model. Finally, the comparison of hybrid models revealed that non-energy intensive materials greatly influence the variations due to high indirect energy and carbon emission in upstream boundary of material production, and as such, any decision related to these materials should be considered carefully. - Highlights: • We investigate the EE and EC intensity variation in Australia and Malaysia. • The influences of parameter variations on hybrid LCA model were evaluated. • Key significant contribution to the EE and EC intensity variation were identified. • High indirect EE and EC content caused significant variation in hybrid LCA models. • Non-energy intensive material caused variation between hybrid LCA models.« less
Intelligent Distribution Voltage Control with Distributed Generation =

NASA Astrophysics Data System (ADS)

Castro Mendieta, Jose

In this thesis, three methods for the optimal participation of the reactive power of distributed generations (DGs) in unbalanced distributed network have been proposed, developed, and tested. These new methods were developed with the objectives of maintain voltage within permissible limits and reduce losses. The first method proposes an optimal participation of reactive power of all devices available in the network. The propose approach is validated by comparing the results with other methods reported in the literature. The proposed method was implemented using Simulink of Matlab and OpenDSS. Optimization techniques and the presentation of results are from Matlab. The co-simulation of Electric Power Research Institute's (EPRI) OpenDSS program solves a three-phase optimal power flow problem in the unbalanced IEEE 13 and 34-node test feeders. The results from this work showed a better loss reduction compared to the Coordinated Voltage Control (CVC) method. The second method aims to minimize the voltage variation on the pilot bus on distribution network using DGs. It uses Pareto and Fuzzy-PID logic to reduce the voltage variation. Results indicate that the proposed method reduces the voltage variation more than the other methods. Simulink of Matlab and OpenDSS is used in the development of the proposed approach. The performance of the method is evaluated on IEEE 13-node test feeder with one and three DGs. Variables and unbalanced loads are used, based on real consumption data, over a time window of 48 hours. The third method aims to minimize the reactive losses using DGs on distribution networks. This method analyzes the problem using the IEEE 13-node test feeder with three different loads and the IEEE 123-node test feeder with four DGs. The DGs can be fixed or variables. Results indicate that integration of DGs to optimize the reactive power of the network helps to maintain the voltage within the allowed limits and to reduce the reactive power losses. The thesis is presented in the form of the three articles. The first article is published in the journal Electrical Power and Energy System, the second is published in the international journal Energies and the third was submitted to the journal Electrical Power and Energy System. Two other articles have been published in conferences with reviewing committee. This work is based on six chapters, which are detailed in the various sections of the thesis.
The Kirkwood{endash}Buckingham variational method and the boundary value problems for the molecular Schr{umlt o}dinger equation

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

Pupyshev, V.I.; Scherbinin, A.V.; Stepanov, N.F.

1997-11-01

The approach based on the multiplicative form of a trial wave function within the framework of the variational method, initially proposed by Kirkwood and Buckingham, is shown to be an effective analytical tool in the quantum mechanical study of atoms and molecules. As an example, the elementary proof is given to the fact that the ground state energy of a molecular system placed into the box with walls of finite height goes to the corresponding eigenvalue of the Dirichlet boundary value problem when the height of the walls is growing up to infinity. {copyright} {ital 1997 American Institute of Physics.}
Mathematical Model of Stress-Strain State of Curved Tube of Non-Circular Cross-Section with Account of Technological Wall Thickness Variation

NASA Astrophysics Data System (ADS)

Pirogov, S. P.; Ustinov, N. N.; Smolin, N. I.

2018-05-01

A mathematical model of the stress-strain state of a curved tube of a non-circular cross-section is presented, taking into account the technological wall thickness variation. On the basis of the semi-membrane shell theory, a system of linear differential equations describing the deformation of a tube under the effect of pressure is obtained. To solve the boundary value problem, the method of shooting is applied. The adequacy of the proposed mathematical model is verified by comparison with the experimental data and the results of the calculation of tubes by the energy method.
Fabrication and characterization of bolus material using polydimethyl-siloxane

NASA Astrophysics Data System (ADS)

Wiratma Jaya, Gede; Sutanto, Heri

2018-01-01

Bolus has been used in radiotherapy to reduce tissue harm and to increase the superficial dose for skin cancer treatment. Commonly, a bolus is made of melamine in several hospitals. In this research, polydimethyl-siloxane (PDMS) material was used for bolus fabrication. The aims of the study are to investigate bolus density, percentage surface dose and its structural strength for each various composition. In bolus preparation, bolus material used composition variation between PDMS volume and catalyst volume. Composition variation were 20:1, 22:1, 24:1, 26:1, 28:1, 30:1 and 32:1. PDMS and catalyst were mixed by chemical solution deposition method. Bolus was molded by using glass cast with the size of 10 × 10 × 0.5 cm3. Bolus density was analyzed by mass per volume equation, for bolus radiation was examined by the linear accelerator using two electron energy (5 and 7 MeV) and bolus strain and tensile strength were examined by Brookfield CT 3 machine. The results of bolus density were similar with soft tissue density, while the lowest and highest density each variation are 22:1 and 28:1. In general, the use of bolus has increased the surface dose. Percentage of surface dose at 5 MeV energy is higher than 7 MeV energy. The highest percentage of surface dose at 5 MeV energy with 0.5 and 1.0 cm bolus thickness was achieved at composition of 32:1. For strain and tensile strength result, the lowest and highest strain each variation are 22:1 and 28:1, then the lowest and highest tensile strength each variation are 32:1 and 28:1. These results is important to select composition material for bolus fabrication in radiotherapy treatment.
Image denoising by a direct variational minimization

NASA Astrophysics Data System (ADS)

Janev, Marko; Atanacković, Teodor; Pilipović, Stevan; Obradović, Radovan

2011-12-01

In this article we introduce a novel method for the image de-noising which combines a mathematically well-posdenes of the variational modeling with the efficiency of a patch-based approach in the field of image processing. It based on a direct minimization of an energy functional containing a minimal surface regularizer that uses fractional gradient. The minimization is obtained on every predefined patch of the image, independently. By doing so, we avoid the use of an artificial time PDE model with its inherent problems of finding optimal stopping time, as well as the optimal time step. Moreover, we control the level of image smoothing on each patch (and thus on the whole image) by adapting the Lagrange multiplier using the information on the level of discontinuities on a particular patch, which we obtain by pre-processing. In order to reduce the average number of vectors in the approximation generator and still to obtain the minimal degradation, we combine a Ritz variational method for the actual minimization on a patch, and a complementary fractional variational principle. Thus, the proposed method becomes computationally feasible and applicable for practical purposes. We confirm our claims with experimental results, by comparing the proposed method with a couple of PDE-based methods, where we get significantly better denoising results specially on the oscillatory regions.
Assessing the stability of free-energy perturbation calculations by performing variations in the method

NASA Astrophysics Data System (ADS)

Manzoni, Francesco; Ryde, Ulf

2018-03-01

We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2-3 kJ/mol and a correlation coefficient (R 2) of 0.5-0.8 for seven relative affinities spanning a range of up to 11 kJ/mol. We also studied the effect of using different methods to calculate the charges of the inhibitor and different sizes of the perturbed group (the atoms that are described by soft-core potentials and are allowed to have differing coordinates). However, the various approaches gave rather similar results and it is not possible to point out one approach as consistently and significantly better than the others. Instead, we suggest that such small and reasonable variations in the computational method can be used to check how stable the calculated results are and to obtain a more accurate estimate of the uncertainty than if performing only one calculation with a single computational setup.
Understanding GRETINA using angular correlation method

NASA Astrophysics Data System (ADS)

Austin, Madeline

2015-10-01

The ability to trace the path of gamma rays through germanium is not only necessary for taking full advantage of GRETINA but also a promising possibility for homeland security defense against nuclear threats. This research tested the current tracking algorithm using the angular correlation method by comparing results from raw and tracked data to the theoretical model for Co-60. It was found that the current tracking method is unsuccessful in reproducing angular correlation. Variations to the tracking algorithm were made in the FM value, tracking angle, number of angles of separation observed, and window of coincidence in attempt to improve correlation results. From these variations it was observed that having a larger FM improved results, reducing the number of observational angles worsened correlation, and that overall larger tracking angles improved with larger windows of coincidence and vice-verse. Future research would be to refine the angle of measurement for raw data and to explore the possibility of an energy dependence by testing other elements. This work is supported by the United States Department of Energy, Office of Science, under Contract Number DE-AC02-06CH11357
A variational approach to probing extreme events in turbulent dynamical systems

PubMed Central

Farazmand, Mohammad; Sapsis, Themistoklis P.

2017-01-01

Extreme events are ubiquitous in a wide range of dynamical systems, including turbulent fluid flows, nonlinear waves, large-scale networks, and biological systems. We propose a variational framework for probing conditions that trigger intermittent extreme events in high-dimensional nonlinear dynamical systems. We seek the triggers as the probabilistically feasible solutions of an appropriately constrained optimization problem, where the function to be maximized is a system observable exhibiting intermittent extreme bursts. The constraints are imposed to ensure the physical admissibility of the optimal solutions, that is, significant probability for their occurrence under the natural flow of the dynamical system. We apply the method to a body-forced incompressible Navier-Stokes equation, known as the Kolmogorov flow. We find that the intermittent bursts of the energy dissipation are independent of the external forcing and are instead caused by the spontaneous transfer of energy from large scales to the mean flow via nonlinear triad interactions. The global maximizer of the corresponding variational problem identifies the responsible triad, hence providing a precursor for the occurrence of extreme dissipation events. Specifically, monitoring the energy transfers within this triad allows us to develop a data-driven short-term predictor for the intermittent bursts of energy dissipation. We assess the performance of this predictor through direct numerical simulations. PMID:28948226
Analysis of Photovoltaic System Energy Performance Evaluation Method

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

Kurtz, S.; Newmiller, J.; Kimber, A.

2013-11-01

Documentation of the energy yield of a large photovoltaic (PV) system over a substantial period can be useful to measure a performance guarantee, as an assessment of the health of the system, for verification of a performance model to then be applied to a new system, or for a variety of other purposes. Although the measurement of this performance metric might appear to be straight forward, there are a number of subtleties associated with variations in weather and imperfect data collection that complicate the determination and data analysis. A performance assessment is most valuable when it is completed with amore » very low uncertainty and when the subtleties are systematically addressed, yet currently no standard exists to guide this process. This report summarizes a draft methodology for an Energy Performance Evaluation Method, the philosophy behind the draft method, and the lessons that were learned by implementing the method.« less
The thermodynamic properties of normal liquid helium 3

NASA Astrophysics Data System (ADS)

Modarres, M.; Moshfegh, H. R.

2009-09-01

The thermodynamic properties of normal liquid helium 3 are calculated by using the lowest order constrained variational (LOCV) method. The Landau Fermi liquid model and Fermi-Dirac distribution function are considered as our statistical model for the uncorrelated quantum fluid picture and the Lennard-Jones and Aziz potentials are used in our truncated cluster expansion (LOCV) to calculate the correlated energy. The single particle energy is treated variationally through an effective mass. The free energy, pressure, entropy, chemical potential and liquid phase diagram as well as the helium 3 specific heat are evaluated, discussed and compared with the corresponding available experimental data. It is found that the critical temperature for the existence of the pure gas phase is about 4.90 K (4.45 K), which is higher than the experimental prediction of 3.3 K, and the helium 3 flashing temperature is around 0.61 K (0.50 K) for the Lennard-Jones (Aziz) potential.

Variations in annual water-energy balance and their correlations with vegetation and soil moisture dynamics: A case study in the Wei River Basin, China

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

Huang, Shengzhi; Huang, Qiang; Leng, Guoyong

It is of importance to investigate watershed water-energy balance variations and to explore their correlations with vegetation and soil moisture dynamics, which helps better understand the interplays between underlying surface dynamics and the terrestrial water cycle. The heuristic segmentation method was adopted to identify change points in the parameter to series in Fu's equation belonging to the Budyko framework in the Wei River Basin (WRB) and its sub-basins aiming to examine the validity of stationary assumptions. Additionally, the cross wavelet analysis was applied to explore the correlations between vegetation and soil moisture dynamics and to variations. Results indicated that (1)more » the omega variations in the WRB are significant, with some change points identified except for the sub-basin above Zhangjiashan, implying that the stationarity of omega series in the WRB is invalid except for the sub-basin above Zhangjiashan; (2) the correlations between soil moisture series and to series are weaker than those between Normalized Difference Vegetation Index (NDVI) series and omega series; (3) vegetation dynamics show significantly negative correlations with omega variations in 1983-2003 with a 4-8 year signal in the whole WRB, and both vegetation and soil moisture dynamics exert strong impacts on the parameter omega changes. This study helps understanding the interactions between underlying land surface dynamics and watershed water-energy balance. (C) 2017 Elsevier B.V. All rights reserved.« less
A Novel Slicing Method for Thin Supercapacitors.

PubMed

Sun, Hao; Fu, Xuemei; Xie, Songlin; Jiang, Yishu; Guan, Guozhen; Wang, Bingjie; Li, Houpu; Peng, Huisheng

2016-08-01

Thin and flexible supercapacitors with low cost and individual variation are fabricated by a new and efficient slicing method. Tunable output voltage and energy can be realized with a high specific capacitance of 248.8 F g(-1) or 150.8 F cm(-3) , which is well maintained before and after bending. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Photon interaction study of organic nonlinear optical materials in the energy range 122-1330 keV

NASA Astrophysics Data System (ADS)

Awasarmol, Vishal V.; Gaikwad, Dhammajyot K.; Raut, Siddheshwar D.; Pawar, Pravina P.

2017-01-01

In the present study, the mass attenuation coefficient (μm) of six organic nonlinear optical materials has been calculated in the energy range 122-1330 keV and compared with the obtained values from the WinXCOM program. It is found that there is a good agreement between theoretical and experimental values (<3%). The linear attenuation coefficients (μ) total atomic cross section (σt, a), and total electronic cross section (σt, el) have also been calculated from the obtained μm values and their variations with photon energy have been plotted. From the present work, it is observed that the variation of obtained values of μm, μ, σt, a, and σt, el strongly depends on the photon energy and decreases or increases due to chemical composition and density of the sample. All the samples have been studied extensively using transmission method with a view to utilize the material for radiation dosimetry. Investigated samples are good material for radiation dosimetry due their low effective atomic number. The mass attenuation coefficient (μm), linear attenuation coefficients (μ), total atomic cross section (σt, a), total electronic cross section (σt, el), effective atomic numbers (Zeff), molar extinction coefficient (ε), mass energy absorption coefficient (μen/ρ) and effective atomic energy absorption cross section (σa, en) of all sample materials have been carried out and transmission curves have been plotted. The transmission curve shows that the variation of all sample materials decreases with increasing photon energy.
Overset grid implementation of the complex Kohn variational method for electron-polyatomic molecule scattering

NASA Astrophysics Data System (ADS)

McCurdy, C. William; Lucchese, Robert L.; Greenman, Loren

2017-04-01

The complex Kohn variational method, which represents the continuum wave function in each channel using a combination of Gaussians and Bessel or Coulomb functions, has been successful in numerous applications to electron-polyatomic molecule scattering and molecular photoionization. The hybrid basis representation limits it to relatively low energies (< 50 eV) , requires an approximation to exchange matrix elements involving continuum functions, and hampers its coupling to modern electronic structure codes for the description of correlated target states. We describe a successful implementation of the method using completely adaptive overset grids to describe continuum functions, in which spherical subgrids are placed on every atomic center to complement a spherical master grid that describes the behavior at large distances. An accurate method for applying the free-particle Green's function on the grid eliminates the need to operate explicitly with the kinetic energy, enabling a rapidly convergent Arnoldi algorithm for solving linear equations on the grid, and no approximations to exchange operators are made. Results for electron scattering from several polyatomic molecules will be presented. Army Research Office, MURI, WN911NF-14-1-0383 and U. S. DOE DE-SC0012198 (at Texas A&M).
Radio-Frequency Driven Dielectric Heaters for Non-Nuclear Testing in Nuclear Core Development

NASA Technical Reports Server (NTRS)

Sims, William Herbert, III (Inventor); Godfroy, Thomas J. (Inventor); Bitteker, Leo (Inventor)

2006-01-01

Apparatus and methods are provided through which a radiofrequency dielectric heater has a cylindrical form factor, a variable thermal energy deposition through variations in geometry and composition of a dielectric, and/or has a thermally isolated power input.
Crush testing, characterizing, and modeling the crashworthiness of composite laminates

NASA Astrophysics Data System (ADS)

Garner, David Michael, Jr.

Research in the field of crashworthiness of composite materials is presented. A new crush test method was produced to characterize the crush behavior of composite laminates. In addition, a model of the crush behavior and a method for rank ordering the energy absorption capability of various laminates were developed. The new crush test method was used for evaluating the crush behavior of flat carbon/epoxy composite specimens at quasi-static and dynamic rates. The University of Utah crush test fixture was designed to support the flat specimen against catastrophic buckling. A gap, where the specimen is unsupported, allowed unhindered crushing of the specimen. In addition, the specimen's failure modes could be clearly observed during crush testing. Extensive crush testing was conducted wherein the crush force and displacement data were collected to calculate the energy absorption, and high speed video was captured during dynamic testing. Crush tests were also performed over a range of fixture gap heights. The basic failure modes were buckling, crack growth, and fracture. Gap height variations resulted in poorly, properly, and overly constrained specimens. In addition, guidelines for designing a composite laminate for crashworthiness were developed. Modeling of the crush behavior consisted of the delamination and fracture of a single ply or group of like plies during crushing. Delamination crack extension was modeled using the mode I energy release rate, G lc, where an elastica approach was used to obtain the strain energy. Variations in Glc were briefly explored with double cantilever beam tests wherein crack extension occurred along a multidirectional ply interface. The model correctly predicted the failure modes for most of the test cases, and offered insight into how the input parameters affect the model. The ranking method related coefficients of the laminate and sublaminate stiffness matrices, the ply locations within the laminate, and the laminate thickness. The ranking method correctly ordered the laminates tested in this study with respect to their energy absorption.
Finite-temperature time-dependent variation with multiple Davydov states

NASA Astrophysics Data System (ADS)

Wang, Lu; Fujihashi, Yuta; Chen, Lipeng; Zhao, Yang

2017-03-01

The Dirac-Frenkel time-dependent variational approach with Davydov Ansätze is a sophisticated, yet efficient technique to obtain an accurate solution to many-body Schrödinger equations for energy and charge transfer dynamics in molecular aggregates and light-harvesting complexes. We extend this variational approach to finite temperature dynamics of the spin-boson model by adopting a Monte Carlo importance sampling method. In order to demonstrate the applicability of this approach, we compare calculated real-time quantum dynamics of the spin-boson model with that from numerically exact iterative quasiadiabatic propagator path integral (QUAPI) technique. The comparison shows that our variational approach with the single Davydov Ansätze is in excellent agreement with the QUAPI method at high temperatures, while the two differ at low temperatures. Accuracy in dynamics calculations employing a multitude of Davydov trial states is found to improve substantially over the single Davydov Ansatz, especially at low temperatures. At a moderate computational cost, our variational approach with the multiple Davydov Ansatz is shown to provide accurate spin-boson dynamics over a wide range of temperatures and bath spectral densities.
New way for determining electron energy levels in quantum dots arrays using finite difference method

NASA Astrophysics Data System (ADS)

Dujardin, F.; Assaid, E.; Feddi, E.

2018-06-01

Electronic states are investigated in quantum dots arrays, depending on the type of cubic Bravais lattice (primitive, body centered or face centered) according to which the dots are arranged, the size of the dots and the interdot distance. It is shown that the ground state energy level can undergo significant variations when these parameters are modified. The results were obtained by means of finite difference method which has proved to be easily adaptable, efficient and precise. The symmetry properties of the lattice have been used to reduce the size of the Hamiltonian matrix.
A Different View of Solar Spectral Irradiance Variations: Modeling Total Energy over Six-Month Intervals.

PubMed

Woods, Thomas N; Snow, Martin; Harder, Jerald; Chapman, Gary; Cookson, Angela

A different approach to studying solar spectral irradiance (SSI) variations, without the need for long-term (multi-year) instrument degradation corrections, is examining the total energy of the irradiance variation during 6-month periods. This duration is selected because a solar active region typically appears suddenly and then takes 5 to 7 months to decay and disperse back into the quiet-Sun network. The solar outburst energy, which is defined as the irradiance integrated over the 6-month period and thus includes the energy from all phases of active region evolution, could be considered the primary cause for the irradiance variations. Because solar cycle variation is the consequence of multiple active region outbursts, understanding the energy spectral variation may provide a reasonable estimate of the variations for the 11-year solar activity cycle. The moderate-term (6-month) variations from the Solar Radiation and Climate Experiment (SORCE) instruments can be decomposed into positive (in-phase with solar cycle) and negative (out-of-phase) contributions by modeling the variations using the San Fernando Observatory (SFO) facular excess and sunspot deficit proxies, respectively. These excess and deficit variations are fit over 6-month intervals every 2 months over the mission, and these fitted variations are then integrated over time for the 6-month energy. The dominant component indicates which wavelengths are in-phase and which are out-of-phase with solar activity. The results from this study indicate out-of-phase variations for the 1400 - 1600 nm range, with all other wavelengths having in-phase variations.
Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L =1

NASA Astrophysics Data System (ADS)

Bubin, Sergiy; Adamowicz, Ludwik

2008-03-01

In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L =1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.
Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1.

PubMed

Bubin, Sergiy; Adamowicz, Ludwik

2008-03-21

In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.
Ground-state calculations of confined hydrogen molecule H2 using variational Monte Carlo method

NASA Astrophysics Data System (ADS)

Doma, S. B.; El-Gammal, F. N.; Amer, A. A.

2018-07-01

The variational Monte Carlo method is used to evaluate the ground-state energy of a confined hydrogen molecule H2. Accordingly, we considered the.me case of hydrogen molecule confined by a hard prolate spheroidal cavity when the nuclear positions are clamped at the foci (on-focus case). Also, the case of off-focus nuclei in which the two nuclei are not clamped to the foci is studied. This case provides flexibility for the treatment of the molecular properties by selecting an arbitrary size and shape for the confining spheroidal box. A simple chemical analysis concerning the catalytic role of enzyme is investigated. An accurate trial wave function depending on many variational parameters is used for this purpose. The obtained results for the case of clamped foci exhibit good accuracy compared with the high precision variational data presented previously. In the case of off-focus nuclei, an improvement is obtained with respect to the most recent uncorrelated results existing in the literature.
Life cycle design metrics for energy generation technologies: Method, data, and case study

NASA Astrophysics Data System (ADS)

Cooper, Joyce; Lee, Seung-Jin; Elter, John; Boussu, Jeff; Boman, Sarah

A method to assist in the rapid preparation of Life Cycle Assessments of emerging energy generation technologies is presented and applied to distributed proton exchange membrane fuel cell systems. The method develops life cycle environmental design metrics and allows variations in hardware materials, transportation scenarios, assembly energy use, operating performance and consumables, and fuels and fuel production scenarios to be modeled and comparisons to competing systems to be made. Data and results are based on publicly available U.S. Life Cycle Assessment data sources and are formulated to allow the environmental impact weighting scheme to be specified. A case study evaluates improvements in efficiency and in materials recycling and compares distributed proton exchange membrane fuel cell systems to other distributed generation options. The results reveal the importance of sensitivity analysis and system efficiency in interpreting case studies.
The Minimum Binding Energy and Size of Doubly Muonic D3 Molecule

NASA Astrophysics Data System (ADS)

Eskandari, M. R.; Faghihi, F.; Mahdavi, M.

The minimum energy and size of doubly muonic D3 molecule, which two of the electrons are replaced by the much heavier muons, are calculated by the well-known variational method. The calculations show that the system possesses two minimum positions, one at typically muonic distance and the second at the atomic distance. It is shown that at the muonic distance, the effective charge, zeff is 2.9. We assumed a symmetric planar vibrational model between two minima and an oscillation potential energy is approximated in this region.
Design, Analysis and Implementation of an Experimental System to Harvest Energy From Atmospheric Temperature Variations Using Ethyl Chloride Filled Bellows

NASA Astrophysics Data System (ADS)

Ali, Gibran

The increase in global warming and the dwindling supplies of fossil fuels have shifted the focus from traditional to alternate sources of energy. This has resulted in a concerted effort towards finding new energy sources as well as better understanding traditional renewable energy sources such as wind and solar power. In addition to the shift in focus towards alternate energy, the last two decades have offered a dramatic rise in the use of digital technologies such as wireless sensor networks that require small but isolated power supplies. Energy harvesting, a method to gather energy from ambient sources including sunlight, vibrations, heat, etc., has provided some success in powering these systems. One of the unexplored areas of energy harvesting is the use of atmospheric temperature variations to obtain usable energy. This thesis investigates an innovative mechanism to extract energy from atmospheric variations using ethyl chloride filled mechanical bellows. The energy harvesting process was divided into two parts. The first part consisted of extracting energy from the temperature variations and converting it into the potential energy stored in a linear coil spring. This was achieved by designing and fabricating an apparatus that consisted of an ethyl chloride filled bellows working against a mechanical spring in a closed and controlled environment. The bellows expanded/contracted depending upon the ambient temperature and the energy harvested was calculated as a function of the bellows' length. The experiments showed that 6 J of potential energy may be harvested for a 23°C change in temperature. The numerical results closely correlated to the experimental data with an error magnitude of 1%. In regions with high diurnal temperature variation, such an apparatus may yield approximately 250 microwatts depending on the diurnal temperature range. The second part of the energy harvesting process consisted of transforming linear expansion of the bellows into electric power. A system was designed and simulated using Mathworks Simulink and SimDriveline packages that converted the linear oscillations of the bellows into electric power. This was achieved in two steps; a gear train was designed that would convert the linear displacement of the bellows into potential energy stored in a spiral spring. The spiral spring would then periodically engage to a small generator producing electric power. The electrical power generated was found to depend solely on the potential energy stored in the spring. It was discovered that for a sinusoidal force with constant amplitude and frequency, the potential energy stored in the spring depended on the duration of force input and the parameters of the drivetrain such as the spring stiffness, the gear ratios, and the pinion radii. After simulating the system for different parameters, an optimal set of values was presented to maximize the electrical energy output for a given duration of time. For constant amplitude (120 N) sinusoidal force input with a time period of T seconds, the system stored 37 J, 65 J, and 90 J after a time of 3T, 5T, and 7T, respectively. The electric power output was 7.14 microwatts for a conversion efficiency of 5%. The next step is building a physical geartrain generator assembly based on the design presented in the thesis. The physical system will first be verified by simulating the force input using a pneumatic cylinder. The two parts of the research experiment can then be integrated into one system that would generate electric power directly from temporal temperature and pressure variations.
Efficient near-field wireless energy transfer using adiabatic system variations

DOEpatents

Hamam, Rafif E.; Karalis, Aristeidis; Joannopoulos, John D.; Soljacic, Marin

2013-01-29

Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.
Efficient near-field wireless energy transfer using adiabatic system variations

DOEpatents

Hamam, Rafif E; Karalis, Aristeidis; Joannopoulos, John D; Soljacic, Marin

2014-09-16

Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.
Graph cuts for curvature based image denoising.

PubMed

Bae, Egil; Shi, Juan; Tai, Xue-Cheng

2011-05-01

Minimization of total variation (TV) is a well-known method for image denoising. Recently, the relationship between TV minimization problems and binary MRF models has been much explored. This has resulted in some very efficient combinatorial optimization algorithms for the TV minimization problem in the discrete setting via graph cuts. To overcome limitations, such as staircasing effects, of the relatively simple TV model, variational models based upon higher order derivatives have been proposed. The Euler's elastica model is one such higher order model of central importance, which minimizes the curvature of all level lines in the image. Traditional numerical methods for minimizing the energy in such higher order models are complicated and computationally complex. In this paper, we will present an efficient minimization algorithm based upon graph cuts for minimizing the energy in the Euler's elastica model, by simplifying the problem to that of solving a sequence of easy graph representable problems. This sequence has connections to the gradient flow of the energy function, and converges to a minimum point. The numerical experiments show that our new approach is more effective in maintaining smooth visual results while preserving sharp features better than TV models.
Ab-initio study on the absorption spectrum of color change sapphire based on first-principles calculations with considering lattice relaxation-effect

NASA Astrophysics Data System (ADS)

Novita, Mega; Nagoshi, Hikari; Sudo, Akiho; Ogasawara, Kazuyoshi

2018-01-01

In this study, we performed an investigation on α-Al2O3: V3+ material, or the so-called color change sapphire, based on first-principles calculations without referring to any experimental parameter. The molecular orbital (MO) structure was estimated by the one-electron MO calculations using the discrete variational-Xα (DV-Xα) method. Next, the absorption spectra were estimated by the many-electron calculations using the discrete variational multi-electron (DVME) method. The effect of lattice relaxation on the crystal structures was estimated based on the first-principles band structure calculations. We performed geometry optimizations on the pure α-Al2O3 and with the impurity V3+ ion using Cambridge Serial Total Energy Package (CASTEP) code. The effect of energy corrections such as configuration dependence correction and correlation correction was also investigated in detail. The results revealed that the structural change on the α-Al2O3: V3+ resulted from the geometry optimization improved the calculated absorption spectra. By a combination of both the lattice relaxation-effect and the energy correction-effect improve the agreement to the experiment fact.
Quantum confined Stark effects of single dopant in polarized hemispherical quantum dot: Two-dimensional finite difference approach and Ritz-Hassé variation method

NASA Astrophysics Data System (ADS)

El Harouny, El Hassan; Nakra Mohajer, Soukaina; Ibral, Asmaa; El Khamkhami, Jamal; Assaid, El Mahdi

2018-05-01

Eigenvalues equation of hydrogen-like off-center single donor impurity confined in polarized homogeneous hemispherical quantum dot deposited on a wetting layer, capped by insulated matrix and submitted to external uniform electric field is solved in the framework of the effective mass approximation. An infinitely deep potential is used to describe effects of quantum confinement due to conduction band offsets at surfaces where quantum dot and surrounding materials meet. Single donor ground state total and binding energies in presence of electric field are determined via two-dimensional finite difference approach and Ritz-Hassé variation principle. For the latter method, attractive coulomb correlation between electron and ionized single donor is taken into account in the expression of trial wave function. It appears that off-center single dopant binding energy, spatial extension and radial probability density are strongly dependent on hemisphere radius and single dopant position inside quantum dot. Influence of a uniform electric field is also investigated. It shows that Stark effect appears even for very small size dots and that single dopant energy shift is more significant when the single donor is near hemispherical surface.

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

NASA Astrophysics Data System (ADS)

Krishtal, A.; Van Alsenoy, C.; Geerlings, P.

2014-05-01

We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping function for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.
Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

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

Krishtal, A.; Van Alsenoy, C.; Geerlings, P.

2014-05-14

We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping functionmore » for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.« less
Low-lying excited states by constrained DFT

NASA Astrophysics Data System (ADS)

Ramos, Pablo; Pavanello, Michele

2018-04-01

Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, Nc, in the virtual space of a reference set of occupied orbitals. By imposing this population to be Nc = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method. In addition, we selected a few challenging processes to test the limits of applicability of XCDFT. We find that in contrast to TDDFT, XCDFT is capable of reproducing energy surfaces featuring conical intersections (azobenzene and H3) with correct topology and correct overall energetics also away from the intersection. Venturing to condensed-phase systems, XCDFT reproduces the TDDFT solvatochromic shift of benzaldehyde when it is embedded by a cluster of water molecules. Thus, we find XCDFT to be a competitive method among single-reference methods for computations of excited states in terms of time to solution, rate of convergence, and accuracy of the result.
Atomic Calculations with a One-Parameter, Single Integral Method.

ERIC Educational Resources Information Center

Baretty, Reinaldo; Garcia, Carmelo

1989-01-01

Presents an energy function E(p) containing a single integral and one variational parameter, alpha. Represents all two-electron integrals within the local density approximation as a single integral. Identifies this as a simple treatment for use in an introductory quantum mechanics course. (MVL)
Low-Energy Electron Potentiometry: Contactless Imaging of Charge Transport on the Nanoscale.

PubMed

Kautz, J; Jobst, J; Sorger, C; Tromp, R M; Weber, H B; van der Molen, S J

2015-09-04

Charge transport measurements form an essential tool in condensed matter physics. The usual approach is to contact a sample by two or four probes, measure the resistance and derive the resistivity, assuming homogeneity within the sample. A more thorough understanding, however, requires knowledge of local resistivity variations. Spatially resolved information is particularly important when studying novel materials like topological insulators, where the current is localized at the edges, or quasi-two-dimensional (2D) systems, where small-scale variations can determine global properties. Here, we demonstrate a new method to determine spatially-resolved voltage maps of current-carrying samples. This technique is based on low-energy electron microscopy (LEEM) and is therefore quick and non-invasive. It makes use of resonance-induced contrast, which strongly depends on the local potential. We demonstrate our method using single to triple layer graphene. However, it is straightforwardly extendable to other quasi-2D systems, most prominently to the upcoming class of layered van der Waals materials.
Alternative Derivations of the Statistical Mechanical Distribution Laws

PubMed Central

Wall, Frederick T.

1971-01-01

A new approach is presented for the derivation of statistical mechanical distribution laws. The derivations are accomplished by minimizing the Helmholtz free energy under constant temperature and volume, instead of maximizing the entropy under constant energy and volume. An alternative method involves stipulating equality of chemical potential, or equality of activity, for particles in different energy levels. This approach leads to a general statement of distribution laws applicable to all systems for which thermodynamic probabilities can be written. The methods also avoid use of the calculus of variations, Lagrangian multipliers, and Stirling's approximation for the factorial. The results are applied specifically to Boltzmann, Fermi-Dirac, and Bose-Einstein statistics. The special significance of chemical potential and activity is discussed for microscopic systems. PMID:16578712
Alternative derivations of the statistical mechanical distribution laws.

PubMed

Wall, F T

1971-08-01

A new approach is presented for the derivation of statistical mechanical distribution laws. The derivations are accomplished by minimizing the Helmholtz free energy under constant temperature and volume, instead of maximizing the entropy under constant energy and volume. An alternative method involves stipulating equality of chemical potential, or equality of activity, for particles in different energy levels. This approach leads to a general statement of distribution laws applicable to all systems for which thermodynamic probabilities can be written. The methods also avoid use of the calculus of variations, Lagrangian multipliers, and Stirling's approximation for the factorial. The results are applied specifically to Boltzmann, Fermi-Dirac, and Bose-Einstein statistics. The special significance of chemical potential and activity is discussed for microscopic systems.
Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

PubMed Central

2017-01-01

In order to reliably predict and understand the breathing behavior of highly flexible metal–organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of free energy estimation methods are thoroughly tested for their ability to construct the free energy profile as a function of the unit cell volume of MIL-53(Al). The methods comprise free energy perturbation, thermodynamic integration, umbrella sampling, metadynamics, and variationally enhanced sampling. A series of molecular dynamics simulations have been performed in the frame of each of the five methods to describe structural transformations in flexible materials with the volume as the collective variable, which offers a unique opportunity to assess their computational efficiency. Subsequently, the most efficient method, umbrella sampling, is used to construct an accurate free energy profile at different temperatures for MIL-53(Al) from first principles at the PBE+D3(BJ) level of theory. This study yields insight into the importance of the different aspects such as entropy contributions and anharmonic contributions on the resulting free energy profile. As such, this thorough study provides unparalleled insight in the thermodynamics of the large structural deformations of flexible materials. PMID:29131647
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.

PubMed

Demuynck, Ruben; Rogge, Sven M J; Vanduyfhuys, Louis; Wieme, Jelle; Waroquier, Michel; Van Speybroeck, Veronique

2017-12-12

In order to reliably predict and understand the breathing behavior of highly flexible metal-organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of free energy estimation methods are thoroughly tested for their ability to construct the free energy profile as a function of the unit cell volume of MIL-53(Al). The methods comprise free energy perturbation, thermodynamic integration, umbrella sampling, metadynamics, and variationally enhanced sampling. A series of molecular dynamics simulations have been performed in the frame of each of the five methods to describe structural transformations in flexible materials with the volume as the collective variable, which offers a unique opportunity to assess their computational efficiency. Subsequently, the most efficient method, umbrella sampling, is used to construct an accurate free energy profile at different temperatures for MIL-53(Al) from first principles at the PBE+D3(BJ) level of theory. This study yields insight into the importance of the different aspects such as entropy contributions and anharmonic contributions on the resulting free energy profile. As such, this thorough study provides unparalleled insight in the thermodynamics of the large structural deformations of flexible materials.
Dynamic Exergy Method for Evaluating the Control and Operation of Oxy-Combustion Boiler Island Systems.

PubMed

Jin, Bo; Zhao, Haibo; Zheng, Chuguang; Liang, Zhiwu

2017-01-03

Exergy-based methods are widely applied to assess the performance of energy conversion systems; however, these methods mainly focus on a certain steady-state and have limited applications for evaluating the control impacts on system operation. To dynamically obtain the thermodynamic behavior and reveal the influences of control structures, layers and loops, on system energy performance, a dynamic exergy method is developed, improved, and applied to a complex oxy-combustion boiler island system for the first time. The three most common operating scenarios are studied, and the results show that the flow rate change process leads to less energy consumption than oxygen purity and air in-leakage change processes. The variation of oxygen purity produces the largest impact on system operation, and the operating parameter sensitivity is not affected by the presence of process control. The control system saves energy during flow rate and oxygen purity change processes, while it consumes energy during the air in-leakage change process. More attention should be paid to the oxygen purity change because it requires the largest control cost. In the control system, the supervisory control layer requires the greatest energy consumption and the largest control cost to maintain operating targets, while the steam control loops cause the main energy consumption.
Temporal Gain Correction for X-Ray Calorimeter Spectrometers

NASA Technical Reports Server (NTRS)

Porter, F. S.; Chiao, M. P.; Eckart, M. E.; Fujimoto, R.; Ishisaki, Y.; Kelley, R. L.; Kilbourne, C. A.; Leutenegger, M. A.; McCammon, D.; Mitsuda, K.

2016-01-01

Calorimetric X-ray detectors are very sensitive to their environment. The boundary conditions can have a profound effect on the gain including heat sink temperature, the local radiation temperature, bias, and the temperature of the readout electronics. Any variation in the boundary conditions can cause temporal variations in the gain of the detector and compromise both the energy scale and the resolving power of the spectrometer. Most production X-ray calorimeter spectrometers, both on the ground and in space, have some means of tracking the gain as a function of time, often using a calibration spectral line. For small gain changes, a linear stretch correction is often sufficient. However, the detectors are intrinsically non-linear and often the event analysis, i.e., shaping, optimal filters etc., add additional non-linearity. Thus for large gain variations or when the best possible precision is required, a linear stretch correction is not sufficient. Here, we discuss a new correction technique based on non-linear interpolation of the energy-scale functions. Using Astro-HSXS calibration data, we demonstrate that the correction can recover the X-ray energy to better than 1 part in 104 over the entire spectral band to above 12 keV even for large-scale gain variations. This method will be used to correct any temporal drift of the on-orbit per-pixel gain using on-board calibration sources for the SXS instrument on the Astro-H observatory.
SU-C-9A-03: Simultaneous Deconvolution and Segmentation for PET Tumor Delineation Using a Variational Method

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

Li, L; Tan, S; Lu, W

2014-06-01

Purpose: To implement a new method that integrates deconvolution with segmentation under the variational framework for PET tumor delineation. Methods: Deconvolution and segmentation are both challenging problems in image processing. The partial volume effect (PVE) makes tumor boundaries in PET image blurred which affects the accuracy of tumor segmentation. Deconvolution aims to obtain a PVE-free image, which can help to improve the segmentation accuracy. Conversely, a correct localization of the object boundaries is helpful to estimate the blur kernel, and thus assist in the deconvolution. In this study, we proposed to solve the two problems simultaneously using a variational methodmore » so that they can benefit each other. The energy functional consists of a fidelity term and a regularization term, and the blur kernel was limited to be the isotropic Gaussian kernel. We minimized the energy functional by solving the associated Euler-Lagrange equations and taking the derivative with respect to the parameters of the kernel function. An alternate minimization method was used to iterate between segmentation, deconvolution and blur-kernel recovery. The performance of the proposed method was tested on clinic PET images of patients with non-Hodgkin's lymphoma, and compared with seven other segmentation methods using the dice similarity index (DSI) and volume error (VE). Results: Among all segmentation methods, the proposed one (DSI=0.81, VE=0.05) has the highest accuracy, followed by the active contours without edges (DSI=0.81, VE=0.25), while other methods including the Graph Cut and the Mumford-Shah (MS) method have lower accuracy. A visual inspection shows that the proposed method localizes the real tumor contour very well. Conclusion: The result showed that deconvolution and segmentation can contribute to each other. The proposed variational method solve the two problems simultaneously, and leads to a high performance for tumor segmentation in PET. This work was supported in part by National Natural Science Foundation of China (NNSFC), under Grant Nos. 60971112 and 61375018, and Fundamental Research Funds for the Central Universities, under Grant No. 2012QN086. Wei Lu was supported in part by the National Institutes of Health (NIH) Grant No. R01 CA172638.« less
Numerical calculations of energy, nucleus size and coulomb decay rate for ddμ* resonance states in the variational approach using new wavefunctions

NASA Astrophysics Data System (ADS)

Eskandari, M. R.; Gheisari, R.; Kashian, S.

2006-02-01

This paper provides a theoretical complement to the experimental measurement of the population of excited dμ(2s) and dμ(1s) atoms in a deuterium. The population of these atoms plays an important role in a muon catalyzed fusion cycle. Symmetric and non-symmetric muonic molecular ions have been predicted to form in excited states in collisions between excited muonic atoms and hydrogen molecules. One example is the ddμ*, which is a muonic deuterium-deuterium symmetric ion in excited state and is initially produced in the interaction of dμ(2s) atoms with deuterium nuclei. Our calculations interpret the experimental findings in terms of the so-called side-path model. This model essentially deals with the interaction mentioned above in which the ddμ* ion undergoes Coulomb de-excitation where the excitation energy is shared between a dμ(1s) atom and one deuterium. The structure of ddμ* is studied here using the numerical, variational method and the given wavefunctions. Few resonance energies for ddμ* molecular states are calculated below the 2s threshold. For more precise assessment of the reliability of the given wavefunctions, the nucleus sizes and Coulomb decay rates for the zeroth, first and second vibrational meta-stable states of the mentioned ion are also calculated. The obtained results are close to those previously reported. The advantage of the given method over previous methods is that the used wavefunction has only two terms, which simplifies the calculations with the same results as those from the complicated coupled rearrangement channel method with a Gaussian basis set. These energies are the base data required for size, formation and decay rate calculations of the ddμ* ion.
Simultaneous effects of pressure and temperature on donor binding energy in Pöschl-Teller quantum well

NASA Astrophysics Data System (ADS)

Hakimyfard, Alireza; Barseghyan, M. G.; Duque, C. A.; Kirakosyan, A. A.

2009-12-01

In the frame of the variational method and the effective-mass approximation, the effects of hydrostatic pressure and temperature on the binding energy for donor impurities in the Pöschl-Teller quantum well are studied. The binding energy dependencies on the width of the quantum well, the hydrostatic pressure, the impurity position, the temperature, and the parameters of the confining potential are reported. The results show that the binding energy increases (decreases) with the increasing of the hydrostatic pressure (temperature). It is also found that, associated with the symmetry breaking in the Pöschl-Teller quantum well, and depending on the impurity position, the binding energy can increase or decrease.
Periodic Anderson model with correlated conduction electrons: Variational and exact diagonalization study

NASA Astrophysics Data System (ADS)

Hagymási, I.; Itai, K.; Sólyom, J.

2012-06-01

We investigate an extended version of the periodic Anderson model (the so-called periodic Anderson-Hubbard model) with the aim to understand the role of interaction between conduction electrons in the formation of the heavy-fermion and mixed-valence states. Two methods are used: (i) variational calculation with the Gutzwiller wave function optimizing numerically the ground-state energy and (ii) exact diagonalization of the Hamiltonian for short chains. The f-level occupancy and the renormalization factor of the quasiparticles are calculated as a function of the energy of the f orbital for a wide range of the interaction parameters. The results obtained by the two methods are in reasonably good agreement for the periodic Anderson model. The agreement is maintained even when the interaction between band electrons, Ud, is taken into account, except for the half-filled case. This discrepancy can be explained by the difference between the physics of the one- and higher-dimensional models. We find that this interaction shifts and widens the energy range of the bare f level, where heavy-fermion behavior can be observed. For large-enough Ud this range may lie even above the bare conduction band. The Gutzwiller method indicates a robust transition from Kondo insulator to Mott insulator in the half-filled model, while Ud enhances the quasiparticle mass when the filling is close to half filling.
Chemistry of Aviation Fuels

NASA Technical Reports Server (NTRS)

Knepper, Bryan; Hwang, Soon Muk; DeWitt, Kenneth J.

2004-01-01

Minimum ignition energies of various methanol/air mixtures were measured in a temperature controlled constant volume combustion vessel using a spark ignition method with a spark gap distance of 2 mm. The minimum ignition energies decrease rapidly as the mixture composition (equivalence ratio, Phi) changes from lean to stoichiometric, reach a minimum value, and then increase rather slowly with Phi. The minimum of the minimum ignition energy (MIE) and the corresponding mixture composition were determined to be 0.137 mJ and Phi = 1.16, a slightly rich mixture. The variation of minimum ignition energy with respect to the mixture composition is explained in terms of changes in reaction chemistry.
The Cluster Variation Method: A Primer for Neuroscientists.

PubMed

Maren, Alianna J

2016-09-30

Effective Brain-Computer Interfaces (BCIs) require that the time-varying activation patterns of 2-D neural ensembles be modelled. The cluster variation method (CVM) offers a means for the characterization of 2-D local pattern distributions. This paper provides neuroscientists and BCI researchers with a CVM tutorial that will help them to understand how the CVM statistical thermodynamics formulation can model 2-D pattern distributions expressing structural and functional dynamics in the brain. The premise is that local-in-time free energy minimization works alongside neural connectivity adaptation, supporting the development and stabilization of consistent stimulus-specific responsive activation patterns. The equilibrium distribution of local patterns, or configuration variables , is defined in terms of a single interaction enthalpy parameter ( h ) for the case of an equiprobable distribution of bistate (neural/neural ensemble) units. Thus, either one enthalpy parameter (or two, for the case of non-equiprobable distribution) yields equilibrium configuration variable values. Modeling 2-D neural activation distribution patterns with the representational layer of a computational engine, we can thus correlate variational free energy minimization with specific configuration variable distributions. The CVM triplet configuration variables also map well to the notion of a M = 3 functional motif. This paper addresses the special case of an equiprobable unit distribution, for which an analytic solution can be found.
The Cluster Variation Method: A Primer for Neuroscientists

PubMed Central

Maren, Alianna J.

2016-01-01

Effective Brain–Computer Interfaces (BCIs) require that the time-varying activation patterns of 2-D neural ensembles be modelled. The cluster variation method (CVM) offers a means for the characterization of 2-D local pattern distributions. This paper provides neuroscientists and BCI researchers with a CVM tutorial that will help them to understand how the CVM statistical thermodynamics formulation can model 2-D pattern distributions expressing structural and functional dynamics in the brain. The premise is that local-in-time free energy minimization works alongside neural connectivity adaptation, supporting the development and stabilization of consistent stimulus-specific responsive activation patterns. The equilibrium distribution of local patterns, or configuration variables, is defined in terms of a single interaction enthalpy parameter (h) for the case of an equiprobable distribution of bistate (neural/neural ensemble) units. Thus, either one enthalpy parameter (or two, for the case of non-equiprobable distribution) yields equilibrium configuration variable values. Modeling 2-D neural activation distribution patterns with the representational layer of a computational engine, we can thus correlate variational free energy minimization with specific configuration variable distributions. The CVM triplet configuration variables also map well to the notion of a M = 3 functional motif. This paper addresses the special case of an equiprobable unit distribution, for which an analytic solution can be found. PMID:27706022
SU-E-T-107: An Investigation Into Attenuation Effects On the Energy Spectrum for {sup 137}Cs Using Monte Carlo Techniques

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

Taneja, S; Bartol, L; Culberson, W

2015-06-15

Purpose: The calibration of radiation protection instrumentation including ionization chambers, scintillators, and Geiger Mueller (GM) counters used as survey meters are often done using {sup 137}Cs irradiators. During calibration, irradiators use a combination of attenuators with various thicknesses to modulate the beam to a known air-kerma rate. The variations in energy spectra as a result of these attenuators are not accounted for and may play a role in the energy-dependent response of survey meters. This study uses an experimentally validated irradiator geometry modeled in the MCNP5 transport code to characterize the effects of attenuation on the energy spectrum. Methods: Amore » Hopewell Designs G-10 {sup 137}Cs irradiator with lead attenuators of thicknesses of 0.635, 1.22, 2.22, and 4.32 cm, was used in this study. The irradiator geometry was modeled in MCNP5 and validated by comparing measured and simulated percent depth dose (PDD) and cross-field profiles. Variations in MCNP5 simulated spectra with increasing amounts of attenuation were characterized using the relative intensity of the 662 keV peak and the average energy. Results: Simulated and measured PDDs and profiles agreed within the associated uncertainty. The relative intensity of the 662 keV peak for simulated spectra normalized to the intensity of the unattenuated spectra ranged from 0.16% to 100% based on attenuation thickness. The average energy for simulated spectra for attenuators ranged from 582 keV with no attenuation to 653 keV with 5.54 cm of attenuation. Statistical uncertainty for MCNP5 simulations ranged from 0.11% to 3.69%. Conclusion: This study successfully used MCNP5 to validate a {sup 137}Cs irradiator geometry and characterize variations in energy spectra between different amounts of attenuation. Variations in the average energy of up to 12% were determined through simulations, and future work will aim to determine the effects of these differences on survey meter response and calibration.« less
Excitons, trions, and biexcitons in transition-metal dichalcogenides: Magnetic-field dependence

NASA Astrophysics Data System (ADS)

Van der Donck, M.; Zarenia, M.; Peeters, F. M.

2018-05-01

The influence of a perpendicular magnetic field on the binding energy and structural properties of excitons, trions, and biexcitons in monolayers of semiconducting transition metal dichalcogenides (TMDs) is investigated. The stochastic variational method (SVM) with a correlated Gaussian basis is used to calculate the different properties of these few-particle systems. In addition, we present a simplified variational approach which supports the SVM results for excitons as a function of magnetic field. The exciton diamagnetic shift is compared with recent experimental results, and we extend this concept to trions and biexcitons. The effect of a local potential fluctuation, which we model by a circular potential well, on the binding energy of trions and biexcitons is investigated and found to significantly increase the binding of those excitonic complexes.

Estimation of Crack Initiation and Propagation Thresholds of Confined Brittle Coal Specimens Based on Energy Dissipation Theory

NASA Astrophysics Data System (ADS)

Ning, Jianguo; Wang, Jun; Jiang, Jinquan; Hu, Shanchao; Jiang, Lishuai; Liu, Xuesheng

2018-01-01

A new energy-dissipation method to identify crack initiation and propagation thresholds is introduced. Conventional and cyclic loading-unloading triaxial compression tests and acoustic emission experiments were performed for coal specimens from a 980-m deep mine with different confining pressures of 10, 15, 20, 25, 30, and 35 MPa. Stress-strain relations, acoustic emission patterns, and energy evolution characteristics obtained during the triaxial compression tests were analyzed. The majority of the input energy stored in the coal specimens took the form of elastic strain energy. After the elastic-deformation stage, part of the input energy was consumed by stable crack propagation. However, with an increase in stress levels, unstable crack propagation commenced, and the energy dissipation and coal damage were accelerated. The variation in the pre-peak energy-dissipation ratio was consistent with the coal damage. This new method demonstrates that the crack initiation threshold was proportional to the peak stress ( σ p) for ratios that ranged from 0.4351 to 0.4753 σ p, and the crack damage threshold ranged from 0.8087 to 0.8677 σ p.
Bracket formulations and energy- and helicity-preserving numerical methods for incompressible two-phase flows

NASA Astrophysics Data System (ADS)

Suzuki, Yukihito

2018-03-01

A diffuse interface model for three-dimensional viscous incompressible two-phase flows is formulated within a bracket formalism using a skew-symmetric Poisson bracket together with a symmetric negative semi-definite dissipative bracket. The budgets of kinetic energy, helicity, and enstrophy derived from the bracket formulations are properly inherited by the finite difference equations obtained by invoking the discrete variational derivative method combined with the mimetic finite difference method. The Cahn-Hilliard and Allen-Cahn equations are employed as diffuse interface models, in which the equalities of densities and viscosities of two different phases are assumed. Numerical experiments on the motion of periodic arrays of tubes and those of droplets have been conducted to examine the properties and usefulness of the proposed method.
New perspective of Grodzins E × B(E2) ↑ product rule

NASA Astrophysics Data System (ADS)

Gupta, J. B.; Katoch, Vikas

In the collective spectra of atomic nuclei, the level energy E(21+) varies with atomic number Z and neutron number N. Also the E2 decay-reduced transition probability B(E2, 01+ → 2 1+) is related to the energy E(21+). The product E(21+) × B(E2) ↑ is constant according to Grodzins product rule, independent of the vibration or rotational status of the nucleus. The product rule is often used for determining B(E2) from the known E(21+). However, the variation of the product with various parameters is also suggested in the literature. Hence, a detailed global study of this rule for (Z = 54‑‑78, 66 < N < 126) region is warranted. We use a novel method of displaying the linear relation of B(E2) ↑ with 1/E(21+) for the isotopes of each element (Xe-Pt), instead of their variation with N,Z or A. Through our work, we firmly establish the global validity of the Grodzins relation of B(E2), being proportional to the moment of inertia, except for the deviation in specific cases. Our B(E2) ↑ versus 1/E plots provide a transparent view of the variation of the low-energy nuclear structure. This gives a new perspective of their nuclear structure. Also the various theoretical interpretations of B(E2)s and the energy E(21+) are reviewed.
Determination of the wind power systems load to achieve operation in the maximum energy area

NASA Astrophysics Data System (ADS)

Chioncel, C. P.; Tirian, G. O.; Spunei, E.; Gillich, N.

2018-01-01

This paper analyses the operation of the wind turbine, WT, in the maximum power point, MPP, by linking the load of the Permanent Magnet Synchronous Generator, PMSG, with the wind speed value. The load control methods at wind power systems aiming an optimum performance in terms of energy are based on the fact that the energy captured by the wind turbine significantly depends on the mechanical angular speed of the wind turbine. The presented control method consists in determining the optimal mechanical angular speed, ωOPTIM, using an auxiliary low power wind turbine, WTAUX, operating without load, at maximum angular velocity, ωMAX. The method relies on the fact that the ratio ωOPTIM/ωMAX has a constant value for a given wind turbine and does not depend on the time variation of the wind speed values.
The establishment and application of direct coupled electrostatic-structural field model in electrostatically controlled deployable membrane antenna

NASA Astrophysics Data System (ADS)

Gu, Yongzhen; Duan, Baoyan; Du, Jingli

2018-05-01

The electrostatically controlled deployable membrane antenna (ECDMA) is a promising space structure due to its low weight, large aperture and high precision characteristics. However, it is an extreme challenge to describe the coupled field between electrostatic and membrane structure accurately. A direct coupled method is applied to solve the coupled problem in this paper. Firstly, the membrane structure and electrostatic field are uniformly described by energy, considering the coupled problem is an energy conservation phenomenon. Then the direct coupled electrostatic-structural field governing equilibrium equations are obtained by energy variation approach. Numerical results show that the direct coupled method improves the computing efficiency by 36% compared with the traditional indirect coupled method with the same level accuracy. Finally, the prototype has been manufactured and tested and the ECDMA finite element simulations show good agreement with the experiment results as the maximum surface error difference is 6%.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Yu; Gao, Kai; Huang, Lianjie

Accurate imaging and characterization of fracture zones is crucial for geothermal energy exploration. Aligned fractures within fracture zones behave as anisotropic media for seismic-wave propagation. The anisotropic properties in fracture zones introduce extra difficulties for seismic imaging and waveform inversion. We have recently developed a new anisotropic elastic-waveform inversion method using a modified total-variation regularization scheme and a wave-energy-base preconditioning technique. Our new inversion method uses the parameterization of elasticity constants to describe anisotropic media, and hence it can properly handle arbitrary anisotropy. We apply our new inversion method to a seismic velocity model along a 2D-line seismic data acquiredmore » at Eleven-Mile Canyon located at the Southern Dixie Valley in Nevada for geothermal energy exploration. Our inversion results show that anisotropic elastic-waveform inversion has potential to reconstruct subsurface anisotropic elastic parameters for imaging and characterization of fracture zones.« less
Study of thermodynamic properties of liquid binary alloys by a pseudopotential method

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2010-11-01

On the basis of the Percus-Yevick hard-sphere model as a reference system and the Gibbs-Bogoliubov inequality, a thermodynamic perturbation method is applied with the use of the well-known model potential. By applying a variational method, the hard-core diameters are found which correspond to a minimum free energy. With this procedure, the thermodynamic properties such as the internal energy, entropy, Helmholtz free energy, entropy of mixing, and heat of mixing are computed for liquid NaK binary systems. The influence of the local-field correction functions of Hartree, Taylor, Ichimaru-Utsumi, Farid-Heine-Engel-Robertson, and Sarkar-Sen-Haldar-Roy is also investigated. The computed excess entropy is in agreement with available experimental data in the case of liquid alloys, whereas the agreement for the heat of mixing is poor. This may be due to the sensitivity of the latter to the potential parameters and dielectric function.
Efficient near-field wireless energy transfer using adiabatic system variations

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

Hamam, Rafif E.; Karalis, Aristeidis; Joannopoulos, John D.

Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from themore » first resonator structure to the second resonator structure through the intermediate resonator structure.« less
Design of a digital phantom population for myocardial perfusion SPECT imaging research.

PubMed

Ghaly, Michael; Du, Yong; Fung, George S K; Tsui, Benjamin M W; Links, Jonathan M; Frey, Eric

2014-06-21

Digital phantoms and Monte Carlo (MC) simulations have become important tools for optimizing and evaluating instrumentation, acquisition and processing methods for myocardial perfusion SPECT (MPS). In this work, we designed a new adult digital phantom population and generated corresponding Tc-99m and Tl-201 projections for use in MPS research. The population is based on the three-dimensional XCAT phantom with organ parameters sampled from the Emory PET Torso Model Database. Phantoms included three variations each in body size, heart size, and subcutaneous adipose tissue level, for a total of 27 phantoms of each gender. The SimSET MC code and angular response functions were used to model interactions in the body and the collimator-detector system, respectively. We divided each phantom into seven organs, each simulated separately, allowing use of post-simulation summing to efficiently model uptake variations. Also, we adapted and used a criterion based on the relative Poisson effective count level to determine the required number of simulated photons for each simulated organ. This technique provided a quantitative estimate of the true noise in the simulated projection data, including residual MC simulation noise. Projections were generated in 1 keV wide energy windows from 48-184 keV assuming perfect energy resolution to permit study of the effects of window width, energy resolution, and crosstalk in the context of dual isotope MPS. We have developed a comprehensive method for efficiently simulating realistic projections for a realistic population of phantoms in the context of MPS imaging. The new phantom population and realistic database of simulated projections will be useful in performing mathematical and human observer studies to evaluate various acquisition and processing methods such as optimizing the energy window width, investigating the effect of energy resolution on image quality and evaluating compensation methods for degrading factors such as crosstalk in the context of single and dual isotope MPS.
Design of a digital phantom population for myocardial perfusion SPECT imaging research

NASA Astrophysics Data System (ADS)

Ghaly, Michael; Du, Yong; Fung, George S. K.; Tsui, Benjamin M. W.; Links, Jonathan M.; Frey, Eric

2014-06-01

Digital phantoms and Monte Carlo (MC) simulations have become important tools for optimizing and evaluating instrumentation, acquisition and processing methods for myocardial perfusion SPECT (MPS). In this work, we designed a new adult digital phantom population and generated corresponding Tc-99m and Tl-201 projections for use in MPS research. The population is based on the three-dimensional XCAT phantom with organ parameters sampled from the Emory PET Torso Model Database. Phantoms included three variations each in body size, heart size, and subcutaneous adipose tissue level, for a total of 27 phantoms of each gender. The SimSET MC code and angular response functions were used to model interactions in the body and the collimator-detector system, respectively. We divided each phantom into seven organs, each simulated separately, allowing use of post-simulation summing to efficiently model uptake variations. Also, we adapted and used a criterion based on the relative Poisson effective count level to determine the required number of simulated photons for each simulated organ. This technique provided a quantitative estimate of the true noise in the simulated projection data, including residual MC simulation noise. Projections were generated in 1 keV wide energy windows from 48-184 keV assuming perfect energy resolution to permit study of the effects of window width, energy resolution, and crosstalk in the context of dual isotope MPS. We have developed a comprehensive method for efficiently simulating realistic projections for a realistic population of phantoms in the context of MPS imaging. The new phantom population and realistic database of simulated projections will be useful in performing mathematical and human observer studies to evaluate various acquisition and processing methods such as optimizing the energy window width, investigating the effect of energy resolution on image quality and evaluating compensation methods for degrading factors such as crosstalk in the context of single and dual isotope MPS.
A statistical study of variations of internal gravity wave energy characteristics in meteor zone

NASA Technical Reports Server (NTRS)

Gavrilov, N. M.; Kalov, E. D.

1987-01-01

Internal gravity wave (IGW) parameters obtained by the radiometer method have been considered by many other researchers. The results of the processing of regular radiometeor measurements taken during 1979 to 1980 in Obninsk (55.1 deg N, 36.6 deg E) are presented.
Modeling the impact of forest biomass change on the subsequent ground level solar energy to enhance the understanding of ecosystem service tradeoffs

EPA Science Inventory

Background/Question/Methods Solar radiation is a significant environmental driver that impacts the quality and resilience of terrestrial and aquatic habitats, yet its spatiotemporal variations are complicated to model accurately at high resolution over large, complex watersheds. ...
Nonconvex model predictive control for commercial refrigeration

NASA Astrophysics Data System (ADS)

Gybel Hovgaard, Tobias; Boyd, Stephen; Larsen, Lars F. S.; Bagterp Jørgensen, John

2013-08-01

We consider the control of a commercial multi-zone refrigeration system, consisting of several cooling units that share a common compressor, and is used to cool multiple areas or rooms. In each time period we choose cooling capacity to each unit and a common evaporation temperature. The goal is to minimise the total energy cost, using real-time electricity prices, while obeying temperature constraints on the zones. We propose a variation on model predictive control to achieve this goal. When the right variables are used, the dynamics of the system are linear, and the constraints are convex. The cost function, however, is nonconvex due to the temperature dependence of thermodynamic efficiency. To handle this nonconvexity we propose a sequential convex optimisation method, which typically converges in fewer than 5 or so iterations. We employ a fast convex quadratic programming solver to carry out the iterations, which is more than fast enough to run in real time. We demonstrate our method on a realistic model, with a full year simulation and 15-minute time periods, using historical electricity prices and weather data, as well as random variations in thermal load. These simulations show substantial cost savings, on the order of 30%, compared to a standard thermostat-based control system. Perhaps more important, we see that the method exhibits sophisticated response to real-time variations in electricity prices. This demand response is critical to help balance real-time uncertainties in generation capacity associated with large penetration of intermittent renewable energy sources in a future smart grid.
Impact of parametric uncertainty on estimation of the energy deposition into an irradiated brain tumor

NASA Astrophysics Data System (ADS)

Taverniers, Søren; Tartakovsky, Daniel M.

2017-11-01

Predictions of the total energy deposited into a brain tumor through X-ray irradiation are notoriously error-prone. We investigate how this predictive uncertainty is affected by uncertainty in both the location of the region occupied by a dose-enhancing iodinated contrast agent and the agent's concentration. This is done within the probabilistic framework in which these uncertain parameters are modeled as random variables. We employ the stochastic collocation (SC) method to estimate statistical moments of the deposited energy in terms of statistical moments of the random inputs, and the global sensitivity analysis (GSA) to quantify the relative importance of uncertainty in these parameters on the overall predictive uncertainty. A nonlinear radiation-diffusion equation dramatically magnifies the coefficient of variation of the uncertain parameters, yielding a large coefficient of variation for the predicted energy deposition. This demonstrates that accurate prediction of the energy deposition requires a proper treatment of even small parametric uncertainty. Our analysis also reveals that SC outperforms standard Monte Carlo, but its relative efficiency decreases as the number of uncertain parameters increases from one to three. A robust GSA ameliorates this problem by reducing this number.
Proton radiography and fluoroscopy of lung tumors: A Monte Carlo study using patient-specific 4DCT phantoms

PubMed Central

Han, Bin; Xu, X. George; Chen, George T. Y.

2011-01-01

Purpose: Monte Carlo methods are used to simulate and optimize a time-resolved proton range telescope (TRRT) in localization of intrafractional and interfractional motions of lung tumor and in quantification of proton range variations. Methods: The Monte Carlo N-Particle eXtended (MCNPX) code with a particle tracking feature was employed to evaluate the TRRT performance, especially in visualizing and quantifying proton range variations during respiration. Protons of 230 MeV were tracked one by one as they pass through position detectors, patient 4DCT phantom, and finally scintillator detectors that measured residual ranges. The energy response of the scintillator telescope was investigated. Mass density and elemental composition of tissues were defined for 4DCT data. Results: Proton water equivalent length (WEL) was deduced by a reconstruction algorithm that incorporates linear proton track and lateral spatial discrimination to improve the image quality. 4DCT data for three patients were used to visualize and measure tumor motion and WEL variations. The tumor trajectories extracted from the WEL map were found to be within ∼1 mm agreement with direct 4DCT measurement. Quantitative WEL variation studies showed that the proton radiograph is a good representation of WEL changes from entrance to distal of the target. Conclusions:MCNPX simulation results showed that TRRT can accurately track the motion of the tumor and detect the WEL variations. Image quality was optimized by choosing proton energy, testing parameters of image reconstruction algorithm, and comparing to ground truth 4DCT. The future study will demonstrate the feasibility of using the time resolved proton radiography as an imaging tool for proton treatments of lung tumors. PMID:21626923
Implementation of the nudged elastic band method in a dislocation dynamics formalism: Application to dislocation nucleation

NASA Astrophysics Data System (ADS)

Geslin, Pierre-Antoine; Gatti, Riccardo; Devincre, Benoit; Rodney, David

2017-11-01

We propose a framework to study thermally-activated processes in dislocation glide. This approach is based on an implementation of the nudged elastic band method in a nodal mesoscale dislocation dynamics formalism. Special care is paid to develop a variational formulation to ensure convergence to well-defined minimum energy paths. We also propose a methodology to rigorously parametrize the model on atomistic data, including elastic, core and stacking fault contributions. To assess the validity of the model, we investigate the homogeneous nucleation of partial dislocation loops in aluminum, recovering the activation energies and loop shapes obtained with atomistic calculations and extending these calculations to lower applied stresses. The present method is also applied to heterogeneous nucleation on spherical inclusions.
Section Curve Reconstruction and Mean-Camber Curve Extraction of a Point-Sampled Blade Surface

PubMed Central

Li, Wen-long; Xie, He; Li, Qi-dong; Zhou, Li-ping; Yin, Zhou-ping

2014-01-01

The blade is one of the most critical parts of an aviation engine, and a small change in the blade geometry may significantly affect the dynamics performance of the aviation engine. Rapid advancements in 3D scanning techniques have enabled the inspection of the blade shape using a dense and accurate point cloud. This paper proposes a new method to achieving two common tasks in blade inspection: section curve reconstruction and mean-camber curve extraction with the representation of a point cloud. The mathematical morphology is expanded and applied to restrain the effect of the measuring defects and generate an ordered sequence of 2D measured points in the section plane. Then, the energy and distance are minimized to iteratively smoothen the measured points, approximate the section curve and extract the mean-camber curve. In addition, a turbine blade is machined and scanned to observe the curvature variation, energy variation and approximation error, which demonstrates the availability of the proposed method. The proposed method is simple to implement and can be applied in aviation casting-blade finish inspection, large forging-blade allowance inspection and visual-guided robot grinding localization. PMID:25551467
Section curve reconstruction and mean-camber curve extraction of a point-sampled blade surface.

PubMed

Li, Wen-long; Xie, He; Li, Qi-dong; Zhou, Li-ping; Yin, Zhou-ping

2014-01-01

The blade is one of the most critical parts of an aviation engine, and a small change in the blade geometry may significantly affect the dynamics performance of the aviation engine. Rapid advancements in 3D scanning techniques have enabled the inspection of the blade shape using a dense and accurate point cloud. This paper proposes a new method to achieving two common tasks in blade inspection: section curve reconstruction and mean-camber curve extraction with the representation of a point cloud. The mathematical morphology is expanded and applied to restrain the effect of the measuring defects and generate an ordered sequence of 2D measured points in the section plane. Then, the energy and distance are minimized to iteratively smoothen the measured points, approximate the section curve and extract the mean-camber curve. In addition, a turbine blade is machined and scanned to observe the curvature variation, energy variation and approximation error, which demonstrates the availability of the proposed method. The proposed method is simple to implement and can be applied in aviation casting-blade finish inspection, large forging-blade allowance inspection and visual-guided robot grinding localization.
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

PubMed Central

Valero, Rosendo; Song, Lingchun; Gao, Jiali; Truhlar, Donald G.

2009-01-01

Diabatic models are widely employed for studying chemical reactivity in condensed phases and enzymes, but there has been little discussion of the pros and cons of various diabatic representations for this purpose. Here we discuss and contrast six different schemes for computing diabatic potentials for a charge rearrangement reaction. They include (i) the variational diabatic configurations (VDC) constructed by variationally optimizing individual valence bond structures and (ii) the consistent diabatic configurations (CDC) obtained by variationally optimizing the ground-state adiabatic energy, both in the nonorthogonal molecular orbital valence bond (MOVB) method, along with the orthogonalized (iii) VDC-MOVB and (iv) CDC-MOVB models. In addition, we consider (v) the fourfold way (based on diabatic molecular orbitals and configuration uniformity), and (vi) empirical valence bond (EVB) theory. To make the considerations concrete, we calculate diabatic electronic states and diabatic potential energies along the reaction path that connects the reactant and the product ion-molecule complexes of the gas-phase bimolecular nucleophilic substitution (SN2) reaction of 1,2-dichloethane (DCE) with acetate ion, which is a model reaction corresponding to the reaction catalyzed by haloalkane dehalogenase. We utilize ab initio block-localized molecular orbital theory to construct the MOVB diabatic states and ab initio multi-configuration quasidegenerate perturbation theory to construct the fourfold-way diabatic states; the latter are calculated at reaction path geometries obtained with the M06-2X density functional. The EVB diabatic states are computed with parameters taken from the literature. The MOVB and fourfold-way adiabatic and diabatic potential energy profiles along the reaction path are in qualitative but not quantitative agreement with each other. In order to validate that these wave-function-based diabatic states are qualitatively correct, we show that the reaction energy and barrier for the adiabatic ground state, obtained with these methods, agree reasonably well with the results of high-level calculations using the composite G3SX and G3SX(MP3) methods and the BMC-CCSD multi-coefficient correlation method. However, a comparison of the EVB gas-phase adiabatic ground-state reaction path with those obtained from MOVB and with the fourfold way reveals that the EVB reaction path geometries show a systematic shift towards the products region, and that the EVB lowest-energy path has a much lower barrier. The free energies of solvation and activation energy in water reported from dynamical calculations based on EVB also imply a low activation barrier in the gas phase. In addition, calculations of the free energy of solvation using the recently proposed SM8 continuum solvation model with CM4M partial atomic charges lead to an activation barrier in reasonable agreement with experiment only when the geometries and the gas-phase barrier are those obtained from electronic structure calculations, i.e., methods i–v. These comparisons show the danger of basing the diabatic states on molecular mechanics without the explicit calculation of electronic wave functions. Furthermore, comparison of schemes i–v with one another shows that significantly different quantitative results can be obtained by using different methods for extracting diabatic states from wave function calculations, and it is important for each user to justify the choice of diabatization method in the context of its intended use. PMID:20047005
Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

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

Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk

We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GWmore » (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.« less

Calculating Potential Energy Curves with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Powell, Andrew D.; Dawes, Richard

2014-06-01

Quantum Monte Carlo (QMC) is a computational technique that can be applied to the electronic Schrödinger equation for molecules. QMC methods such as Variational Monte Carlo (VMC) and Diffusion Monte Carlo (DMC) have demonstrated the capability of capturing large fractions of the correlation energy, thus suggesting their possible use for high-accuracy quantum chemistry calculations. QMC methods scale particularly well with respect to parallelization making them an attractive consideration in anticipation of next-generation computing architectures which will involve massive parallelization with millions of cores. Due to the statistical nature of the approach, in contrast to standard quantum chemistry methods, uncertainties (error-bars) are associated with each calculated energy. This study focuses on the cost, feasibility and practical application of calculating potential energy curves for small molecules with QMC methods. Trial wave functions were constructed with the multi-configurational self-consistent field (MCSCF) method from GAMESS-US.[1] The CASINO Monte Carlo quantum chemistry package [2] was used for all of the DMC calculations. An overview of our progress in this direction will be given. References: M. W. Schmidt et al. J. Comput. Chem. 14, 1347 (1993). R. J. Needs et al. J. Phys.: Condensed Matter 22, 023201 (2010).
Applying Quantum Monte Carlo to the Electronic Structure Problem

NASA Astrophysics Data System (ADS)

Powell, Andrew D.; Dawes, Richard

2016-06-01

Two distinct types of Quantum Monte Carlo (QMC) calculations are applied to electronic structure problems such as calculating potential energy curves and producing benchmark values for reaction barriers. First, Variational and Diffusion Monte Carlo (VMC and DMC) methods using a trial wavefunction subject to the fixed node approximation were tested using the CASINO code.[1] Next, Full Configuration Interaction Quantum Monte Carlo (FCIQMC), along with its initiator extension (i-FCIQMC) were tested using the NECI code.[2] FCIQMC seeks the FCI energy for a specific basis set. At a reduced cost, the efficient i-FCIQMC method can be applied to systems in which the standard FCIQMC approach proves to be too costly. Since all of these methods are statistical approaches, uncertainties (error-bars) are introduced for each calculated energy. This study tests the performance of the methods relative to traditional quantum chemistry for some benchmark systems. References: [1] R. J. Needs et al., J. Phys.: Condensed Matter 22, 023201 (2010). [2] G. H. Booth et al., J. Chem. Phys. 131, 054106 (2009).
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
Wind power in Jamaica

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

Chen, A.A.; Daniel, A.R.; Daniel, S.T.

1990-01-01

Parameters to evaluate the potential for using wind energy to generate electricity in Jamaica were obtained. These include the average wind power scaled to a height of 20 m at existing weather stations and temporary anemometer sites, the variation in annual and monthly wind power, and the frequency distribution of wind speed and wind energy available. Four small commercial turbines were assumed to be operating at some of the sites, and the estimated energy captured by them, the time they operated above their cut-in speed and their capacity factors were also determined. Diurnal variations of wind speed and prevailing windmore » directions are discussed and a map showing wind power at various sites was produced. Two stations with long-term averages, Manley and Morant Point, gave results which warranted further investigation. Results from some temporary stations are also encouraging. Mean wind speeds at two other sites in the Caribbean are given for comparison. A method for estimating the power exponent for scaling the wind speed from climatic data is described in Appendix 2.« less
ARTICLES: Variation of the absorption cross section of high-power infrared laser radiation in homologous series of CnH2n+1OH molecules

NASA Astrophysics Data System (ADS)

Bagratashvili, Viktor N.; Brodskaya, E. A.; Vereshchagina, Lyudmila N.; Kuz'min, M. V.; Osmanov, R. R.; Putilin, F. N.; Stuchebryukhov, A. A.

1984-11-01

An experimental investigation was made of variation of the characteristics of infrared multiphoton absorption in a homologous series of CnH2n+1OH alcohols (n = 1-5) excited with CO2 laser pulses. The dependences of the energy absorbed by the molecules on the frequency and energy density of laser radiation were determined by the optoacoustic method. It was found that the multiphoton absorption cross section decreases on increase in the radiation energy density at a rate which becomes slower on increase in the molecular size. A model is proposed for multiphoton excitation of molecules in a homologous series. This model is based on an analysis of a resonant mode interacting with the infrared radiation field and coupled to a reservoir of modes that do not interact with the field. The model predicts correctly the change in the multiphoton absorption cross section on increase in the number of the degrees of freedom of a molecule.
Self-adaptive strain-relaxation optimization for high-energy lithium storage material through crumpling of graphene.

PubMed

Zhao, Yunlong; Feng, Jiangang; Liu, Xue; Wang, Fengchao; Wang, Lifen; Shi, Changwei; Huang, Lei; Feng, Xi; Chen, Xiyuan; Xu, Lin; Yan, Mengyu; Zhang, Qingjie; Bai, Xuedong; Wu, Hengan; Mai, Liqiang

2014-08-01

High-energy lithium battery materials based on conversion/alloying reactions have tremendous potential applications in new generation energy storage devices. However, these applications are limited by inherent large volume variations and sluggish kinetics. Here we report a self-adaptive strain-relaxed electrode through crumpling of graphene to serve as high-stretchy protective shells on metal framework, to overcome these limitations. The graphene sheets are self-assembled and deeply crumpled into pinecone-like structure through a contraction-strain-driven crumpling method. The as-prepared electrode exhibits high specific capacity (2,165 mAh g(-1)), fast charge-discharge rate (20 A g(-1)) with no capacity fading in 1,000 cycles. This kind of crumpled graphene has self-adaptive behaviour of spontaneous unfolding-folding synchronized with cyclic expansion-contraction volumetric variation of core materials, which can release strain and maintain good electric contact simultaneously. It is expected that such findings will facilitate the applications of crumpled graphene and the self-adaptive materials.
Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

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

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less
Modelling and experimental evaluation of parallel connected lithium ion cells for an electric vehicle battery system

NASA Astrophysics Data System (ADS)

Bruen, Thomas; Marco, James

2016-04-01

Variations in cell properties are unavoidable and can be caused by manufacturing tolerances and usage conditions. As a result of this, cells connected in series may have different voltages and states of charge that limit the energy and power capability of the complete battery pack. Methods of removing this energy imbalance have been extensively reported within literature. However, there has been little discussion around the effect that such variation has when cells are connected electrically in parallel. This work aims to explore the impact of connecting cells, with varied properties, in parallel and the issues regarding energy imbalance and battery management that may arise. This has been achieved through analysing experimental data and a validated model. The main results from this study highlight that significant differences in current flow can occur between cells within a parallel stack that will affect how the cells age and the temperature distribution within the battery assembly.
COMPARISONS OF THE FINITE-ELEMENT-WITH-DISCONTIGUOUS-SUPPORT METHOD TO CONTINUOUS-ENERGY MONTE CARLO FOR PIN-CELL PROBLEMS

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

A. T. Till; M. Hanuš; J. Lou

The standard multigroup (MG) method for energy discretization of the transport equation can be sensitive to approximations in the weighting spectrum chosen for cross-section averaging. As a result, MG often inaccurately treats important phenomena such as self-shielding variations across a material. From a finite-element viewpoint, MG uses a single fixed basis function (the pre-selected spectrum) within each group, with no mechanism to adapt to local solution behavior. In this work, we introduce the Finite-Element-with-Discontiguous-Support (FEDS) method, whose only approximation with respect to energy is that the angular flux is a linear combination of unknowns multiplied by basis functions. A basismore » function is non-zero only in the discontiguous set of energy intervals associated with its energy element. Discontiguous energy elements are generalizations of bands and are determined by minimizing a norm of the difference between snapshot spectra and their averages over the energy elements. We begin by presenting the theory of the FEDS method. We then compare to continuous-energy Monte Carlo for one-dimensional slab and two-dimensional pin-cell problem. We find FEDS to be accurate and efficient at producing quantities of interest such as reaction rates and eigenvalues. Results show that FEDS converges at a rate that is approximately first-order in the number of energy elements and that FEDS is less sensitive to weighting spectrum than standard MG.« less
The exponentiated Hencky-logarithmic strain energy. Part II: Coercivity, planar polyconvexity and existence of minimizers

NASA Astrophysics Data System (ADS)

Neff, Patrizio; Lankeit, Johannes; Ghiba, Ionel-Dumitrel; Martin, Robert; Steigmann, David

2015-08-01

We consider a family of isotropic volumetric-isochoric decoupled strain energies based on the Hencky-logarithmic (true, natural) strain tensor log U, where μ > 0 is the infinitesimal shear modulus, is the infinitesimal bulk modulus with the first Lamé constant, are dimensionless parameters, is the gradient of deformation, is the right stretch tensor and is the deviatoric part (the projection onto the traceless tensors) of the strain tensor log U. For small elastic strains, the energies reduce to first order to the classical quadratic Hencky energy which is known to be not rank-one convex. The main result in this paper is that in plane elastostatics the energies of the family are polyconvex for , extending a previous finding on its rank-one convexity. Our method uses a judicious application of Steigmann's polyconvexity criteria based on the representation of the energy in terms of the principal invariants of the stretch tensor U. These energies also satisfy suitable growth and coercivity conditions. We formulate the equilibrium equations, and we prove the existence of minimizers by the direct methods of the calculus of variations.
The gravitational wave stress–energy (pseudo)-tensor in modified gravity

NASA Astrophysics Data System (ADS)

Saffer, Alexander; Yunes, Nicolás; Yagi, Kent

2018-03-01

The recent detections of gravitational waves by the advanced LIGO and Virgo detectors open up new tests of modified gravity theories in the strong-field and dynamical, extreme gravity regime. Such tests rely sensitively on the phase evolution of the gravitational waves, which is controlled by the energy–momentum carried by such waves out of the system. We here study four different methods for finding the gravitational wave stress–energy pseudo-tensor in gravity theories with any combination of scalar, vector, or tensor degrees of freedom. These methods rely on the second variation of the action under short-wavelength averaging, the second perturbation of the field equations in the short-wavelength approximation, the construction of an energy complex leading to a Landau–Lifshitz tensor, and the use of Noether’s theorem in field theories about a flat background. We apply these methods in general relativity, Jordan–Fierz–Brans–Dicky theoy, and Einstein-Æther theory to find the gravitational wave stress–energy pseudo-tensor and calculate the rate at which energy and linear momentum is carried away from the system. The stress–energy tensor and the rate of linear momentum loss in Einstein-Æther theory are presented here for the first time. We find that all methods yield the same rate of energy loss, although the stress–energy pseudo-tensor can be functionally different. We also find that the Noether method yields a stress–energy tensor that is not symmetric or gauge-invariant, and symmetrization via the Belinfante procedure does not fix these problems because this procedure relies on Lorentz invariance, which is spontaneously broken in Einstein-Æther theory. The methods and results found here will be useful for the calculation of predictions in modified gravity theories that can then be contrasted with observations.
Structure and energetics of high index Fe, Al, Cu and Ni surfaces using equivalent crystal theory

NASA Technical Reports Server (NTRS)

Rodriguez, Agustin M.; Bozzolo, Guillermo; Ferrante, John

1993-01-01

Equivalent crystal theory (ECT) is applied to the study of multilayer relaxations and surface energies of high-index faces of Fe, Al, Ni, and Cu. Changes in interplanar spacing as well as registry of planes close to the surface and the ensuing surface energies changes are discussed in reference to available experimental data and other theoretical calculations. Since ECT is a semiempirical method, the dependence of the results on the variation of the input used was investigated.
Overview of the Aerothermal Environment of Air-Launched Missiles.

DTIC Science & Technology

1981-12-01

function of tinic of day. This tchnique has been verified by experiment .2 I Briefly. the method in- volves an energy balance between the solar...particularly di1- ficult to assign an accurate value to this parameter. The energy balance may be represented by the following equation: q m + aq + h(T - T...assuuicId frIlli hut til, ,implec ouc has prose ci adcquatc. 1𔃻C iiurul variation of solair radiation1. 11iffICIlt air temlperatuire. and xxinl spICcd
Low-lying excited states by constrained DFT.

PubMed

Ramos, Pablo; Pavanello, Michele

2018-04-14

Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, N c , in the virtual space of a reference set of occupied orbitals. By imposing this population to be N c = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method. In addition, we selected a few challenging processes to test the limits of applicability of XCDFT. We find that in contrast to TDDFT, XCDFT is capable of reproducing energy surfaces featuring conical intersections (azobenzene and H 3 ) with correct topology and correct overall energetics also away from the intersection. Venturing to condensed-phase systems, XCDFT reproduces the TDDFT solvatochromic shift of benzaldehyde when it is embedded by a cluster of water molecules. Thus, we find XCDFT to be a competitive method among single-reference methods for computations of excited states in terms of time to solution, rate of convergence, and accuracy of the result.
A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2002-01-01

A recently developed variationally stable quasi-relativistic method, which is based on the low-order approximation to the method of normalized elimination of the small component, was incorporated into density functional theory (DFT). The new method was tested for diatomic molecules involving Ag, Cd, Au, and Hg by calculating equilibrium bond lengths, vibrational frequencies, and dissociation energies. The method is easy to implement into standard quantum chemical programs and leads to accurate results for the benchmark systems studied.
Size-Dependent Surface Energy Density of Spherical Face-Centered-Cubic Metallic Nanoparticles.

PubMed

Wei, Yaochi; Chen, Shaohua

2015-12-01

The surface energy density of nano-sized elements exhibits a significantly size-dependent behavior. Spherical nanoparticle, as an important element in nano-devices and nano-composites, has attracted many interesting studies on size effect, most of which are molecular dynamics (MD) simulations. However, the existing MD calculations yield two opposite size-dependent trends of surface energy density of nanoparticles. In order to clarify such a real underlying problem, atomistic calculations are carried out in the present paper for various spherical face-centered-cubic (fcc) metallic nanoparticles. Both the embedded atom method (EAM) potential and the modified embedded atom method (MEAM) one are adopted. It is found that the size-dependent trend of surface energy density of nanoparticles is not governed by the chosen potential function or variation trend of surface energy, but by the defined radius of spherical nanoparticles in MD models. The finding in the present paper should be helpful for further theoretical studies on surface/interface effect of nanoparticles and nanoparticle-reinforced composites.
Uncovering the nonadiabatic response of geosynchronous electrons to geomagnetic disturbance

USGS Publications Warehouse

Gannon, Jennifer; Elkington, Scot R.; Onsager, Terrance G.

2012-01-01

We describe an energy spectrum method for scaling electron integral flux, which is measured at a constant energy, to phase space density at a constant value of the first adiabatic invariant which removes much of the variation due to reversible adiabatic effects. Applying this method to nearly a solar cycle (1995 - 2006) of geosynchronous electron integral flux (E>2.0MeV) from the GOES satellites, we see that much of the diurnal variation in electron phase space density at constant energy can be removed by the transformation to phase space density at constant μ (4000 MeV/G). This allows us a clearer picture of underlying non-adiabatic electron population changes due to geomagnetic activity. Using scaled phase space density, we calculate the percentage of geomagnetic storms resulting in an increase, decrease or no change in geosynchronous electrons as 38%, 7%, and 55%, respectively. We also show examples of changes in the electron population that may be different than the unscaled fluxes alone suggest. These examples include sudden electron enhancements during storms which appear during the peak of negative Dst for μ-scaled phase space density, contrary to the slow increase seen during the recovery phase for unscaled phase space density for the same event.
Investigating output and energy variations and their relationship to delivery QA results using Statistical Process Control for helical tomotherapy.

PubMed

Binny, Diana; Mezzenga, Emilio; Lancaster, Craig M; Trapp, Jamie V; Kairn, Tanya; Crowe, Scott B

2017-06-01

The aims of this study were to investigate machine beam parameters using the TomoTherapy quality assurance (TQA) tool, establish a correlation to patient delivery quality assurance results and to evaluate the relationship between energy variations detected using different TQA modules. TQA daily measurement results from two treatment machines for periods of up to 4years were acquired. Analyses of beam quality, helical and static output variations were made. Variations from planned dose were also analysed using Statistical Process Control (SPC) technique and their relationship to output trends were studied. Energy variations appeared to be one of the contributing factors to delivery output dose seen in the analysis. Ion chamber measurements were reliable indicators of energy and output variations and were linear with patient dose verifications. Crown Copyright © 2017. Published by Elsevier Ltd. All rights reserved.
Monthly Variations of Low-Energy Ballistic Transfers to Lunar Halo Orbits

NASA Technical Reports Server (NTRS)

Parker, Jeffrey S.

2010-01-01

The characteristics of low-energy transfers between the Earth and Moon vary from one month to the next largely due to the Earth's and Moon's non-circular, non-coplanar orbits in the solar system. This paper characterizes those monthly variations as it explores the trade space of low-energy lunar transfers across many months. Mission designers may use knowledge of these variations to swiftly design desirable low-energy lunar transfers in any given month.
An investigation on the effect of impurity position on the binding energy of quantum box under electric field with pressure and temperature

NASA Astrophysics Data System (ADS)

Yilmaz, S.; Kirak, M.

2018-05-01

In the present study, we have studied theoretically the influences of donor impurity position on the binding energy of a GaAs cubic quantum box structure. The binding energy is calculated as functions of the position of impurity, electric field, temperature and hydrostatic pressure. The variational method is employed to obtain the energy eigenvalues of the structure in the framework of the effective mass approximation. It has been found that the impurity positions with electric field, pressure and temperature have an important effect on the binding energy of structure considered. The results can be used to manufacture semiconductor device application by manipulating the binding energy with the impurity positions, electric field, pressure and temperature.

Locv Calculations for Polarized Liquid 3He with the Spin-Dependent Correlation

NASA Astrophysics Data System (ADS)

Bordbar, G. H.; Karimi, M. J.

We have used the lowest order constrained variational (LOCV) method to calculate some ground-state properties of polarized liquid 3 He at zero temperature with the spin-dependent correlation function employing the Lennard-Jones and Aziz pair potentials. We have seen that the total energy of polarized liquid 3He increases with increasing polarization. For all polarizations, it is shown that the total energy in the spin-dependent case is lower than the spin-independent case. We have seen that the difference between the energies of spin-dependent and spin-independent cases decreases by increasing the polarization. We have shown that the main contribution of the potential energy comes from the spin-triplet state.
Determinants of 24-hour energy expenditure in man. Methods and results using a respiratory chamber.

PubMed Central

Ravussin, E; Lillioja, S; Anderson, T E; Christin, L; Bogardus, C

1986-01-01

Daily human energy requirements calculated from separate components of energy expenditure are inaccurate and usually in poor agreement with measured energy intakes. Measurement of energy expenditure over periods of 24 h or longer is needed to determine more accurately rates of daily energy expenditure in humans. We provide a detailed description of a human respiratory chamber and methods used to determine rates of energy expenditure over 24-h periods in 177 subjects. The results show that: fat-free mass (FFM) as estimated by densitometry is the best available determinant of 24-h energy expenditures (24EE) and explains 81% of the variance observed between individuals (24EE [kcal/d] = 597 + 26.5 FFM); 24EE in an individual is very reproducible (coefficient of variation = 2.4%); and even when adjusted for differences in FFM, there is still considerable interperson variability of the daily energy expenditure. A large portion of the variability of 24EE among individuals, independent of differences in body size, was due to variability in the degree of spontaneous physical activity, i.e., "fidgeting," which accounted for 100-800 kcal/d in these subjects. Images PMID:3782471
Model Sensitivity and Use of the Comparative Finite Element Method in Mammalian Jaw Mechanics: Mandible Performance in the Gray Wolf

PubMed Central

Tseng, Zhijie Jack; Mcnitt-Gray, Jill L.; Flashner, Henryk; Wang, Xiaoming; Enciso, Reyes

2011-01-01

Finite Element Analysis (FEA) is a powerful tool gaining use in studies of biological form and function. This method is particularly conducive to studies of extinct and fossilized organisms, as models can be assigned properties that approximate living tissues. In disciplines where model validation is difficult or impossible, the choice of model parameters and their effects on the results become increasingly important, especially in comparing outputs to infer function. To evaluate the extent to which performance measures are affected by initial model input, we tested the sensitivity of bite force, strain energy, and stress to changes in seven parameters that are required in testing craniodental function with FEA. Simulations were performed on FE models of a Gray Wolf (Canis lupus) mandible. Results showed that unilateral bite force outputs are least affected by the relative ratios of the balancing and working muscles, but only ratios above 0.5 provided balancing-working side joint reaction force relationships that are consistent with experimental data. The constraints modeled at the bite point had the greatest effect on bite force output, but the most appropriate constraint may depend on the study question. Strain energy is least affected by variation in bite point constraint, but larger variations in strain energy values are observed in models with different number of tetrahedral elements, masticatory muscle ratios and muscle subgroups present, and number of material properties. These findings indicate that performance measures are differentially affected by variation in initial model parameters. In the absence of validated input values, FE models can nevertheless provide robust comparisons if these parameters are standardized within a given study to minimize variation that arise during the model-building process. Sensitivity tests incorporated into the study design not only aid in the interpretation of simulation results, but can also provide additional insights on form and function. PMID:21559475
Climate Impacts on Extreme Energy Consumption of Different Types of Buildings

PubMed Central

Li, Mingcai; Shi, Jun; Guo, Jun; Cao, Jingfu; Niu, Jide; Xiong, Mingming

2015-01-01

Exploring changes of building energy consumption and its relationships with climate can provide basis for energy-saving and carbon emission reduction. Heating and cooling energy consumption of different types of buildings during 1981-2010 in Tianjin city, was simulated by using TRNSYS software. Daily or hourly extreme energy consumption was determined by percentile methods, and the climate impact on extreme energy consumption was analyzed. The results showed that days of extreme heating consumption showed apparent decrease during the recent 30 years for residential and large venue buildings, whereas days of extreme cooling consumption increased in large venue building. No significant variations were found for the days of extreme energy consumption for commercial building, although a decreasing trend in extreme heating energy consumption. Daily extreme energy consumption for large venue building had no relationship with climate parameters, whereas extreme energy consumption for commercial and residential buildings was related to various climate parameters. Further multiple regression analysis suggested heating energy consumption for commercial building was affected by maximum temperature, dry bulb temperature, solar radiation and minimum temperature, which together can explain 71.5 % of the variation of the daily extreme heating energy consumption. The daily extreme cooling energy consumption for commercial building was only related to the wet bulb temperature (R2= 0.382). The daily extreme heating energy consumption for residential building was affected by 4 climate parameters, but the dry bulb temperature had the main impact. The impacts of climate on hourly extreme heating energy consumption has a 1-3 hour delay in all three types of buildings, but no delay was found in the impacts of climate on hourly extreme cooling energy consumption for the selected buildings. PMID:25923205
Climate impacts on extreme energy consumption of different types of buildings.

PubMed

Li, Mingcai; Shi, Jun; Guo, Jun; Cao, Jingfu; Niu, Jide; Xiong, Mingming

2015-01-01

Exploring changes of building energy consumption and its relationships with climate can provide basis for energy-saving and carbon emission reduction. Heating and cooling energy consumption of different types of buildings during 1981-2010 in Tianjin city, was simulated by using TRNSYS software. Daily or hourly extreme energy consumption was determined by percentile methods, and the climate impact on extreme energy consumption was analyzed. The results showed that days of extreme heating consumption showed apparent decrease during the recent 30 years for residential and large venue buildings, whereas days of extreme cooling consumption increased in large venue building. No significant variations were found for the days of extreme energy consumption for commercial building, although a decreasing trend in extreme heating energy consumption. Daily extreme energy consumption for large venue building had no relationship with climate parameters, whereas extreme energy consumption for commercial and residential buildings was related to various climate parameters. Further multiple regression analysis suggested heating energy consumption for commercial building was affected by maximum temperature, dry bulb temperature, solar radiation and minimum temperature, which together can explain 71.5 % of the variation of the daily extreme heating energy consumption. The daily extreme cooling energy consumption for commercial building was only related to the wet bulb temperature (R2= 0.382). The daily extreme heating energy consumption for residential building was affected by 4 climate parameters, but the dry bulb temperature had the main impact. The impacts of climate on hourly extreme heating energy consumption has a 1-3 hour delay in all three types of buildings, but no delay was found in the impacts of climate on hourly extreme cooling energy consumption for the selected buildings.
Quantum dynamics in continuum for proton transport II: Variational solvent-solute interface.

PubMed

Chen, Duan; Chen, Zhan; Wei, Guo-Wei

2012-01-01

Proton transport plays an important role in biological energy transduction and sensory systems. Therefore, it has attracted much attention in biological science and biomedical engineering in the past few decades. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins involving continuum, atomic, and quantum descriptions, assisted with the evolution, formation, and visualization of membrane channel surfaces. We describe proton dynamics quantum mechanically via a new density functional theory based on the Boltzmann statistics, while implicitly model numerous solvent molecules as a dielectric continuum to reduce the number of degrees of freedom. The density of all other ions in the solvent is assumed to obey the Boltzmann distribution in a dynamic manner. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic scale. A variational solute-solvent interface is designed to separate the explicit molecule and implicit solvent regions. We formulate a total free-energy functional to put proton kinetic and potential energies, the free energy of all other ions, and the polar and nonpolar energies of the whole system on an equal footing. The variational principle is employed to derive coupled governing equations for the proton transport system. Generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation, and generalized Kohn-Sham equation are obtained from the present variational framework. The variational solvent-solute interface is generated and visualized to facilitate the multiscale discrete/continuum/quantum descriptions. Theoretical formulations for the proton density and conductance are constructed based on fundamental laws of physics. A number of mathematical algorithms, including the Dirichlet-to-Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The gramicidin A channel is used to validate the performance of the proposed proton transport model and demonstrate the efficiency of the proposed mathematical algorithms. The proton channel conductances are studied over a number of applied voltages and reference concentrations. A comparison with experimental data verifies the present model predictions and confirms the proposed model. Copyright © 2011 John Wiley & Sons, Ltd.
Transition energies and polarizabilities of hydrogen like ions in plasma

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

Das, Madhusmita

2012-09-15

Effect of plasma screening on various properties like transition energy, polarizability (dipole and quadrupole), etc. of hydrogen like ions is studied. The bound and free state wave functions and transition matrix elements are obtained by numerically integrating the radial Schrodinger equation for appropriate plasma potential. We have used adaptive step size controlled Runge-Kutta method to perform the numerical integration. Debye-Huckel potential is used to investigate the variation in transition lines and polarizabilities (dipole and quadrupole) with increasing plasma screening. For a strongly coupled plasma, ion sphere potential is used to show the variation in excitation energy with decreasing ion spheremore » radius. It is observed that plasma screening sets in phenomena like continuum lowering and pressure ionization, which are unique to ions in plasma. Of particular interest is the blue (red) shift in transitions conserving (non-conserving) principal quantum number. The plasma environment also affects the dipole and quadrupole polarizability of ions in a significant manner. The bound state contribution to polarizabilities decreases with increase in plasma density whereas the continuum contribution is significantly enhanced. This is a result of variation in the behavior of bound and continuum state wave functions in the presence of plasma. We have compared the results with existing theoretical and experimental data wherever present.« less
Induction motors airgap-eccentricity detection through the discrete wavelet transform of the apparent power signal under non-stationary operating conditions.

PubMed

Yahia, K; Cardoso, A J M; Ghoggal, A; Zouzou, S E

2014-03-01

Fast Fourier transform (FFT) analysis has been successfully used for fault diagnosis in induction machines. However, this method does not always provide good results for the cases of load torque, speed and voltages variation, leading to a variation of the motor-slip and the consequent FFT problems that appear due to the non-stationary nature of the involved signals. In this paper, the discrete wavelet transform (DWT) of the apparent-power signal for the airgap-eccentricity fault detection in three-phase induction motors is presented in order to overcome the above FFT problems. The proposed method is based on the decomposition of the apparent-power signal from which wavelet approximation and detail coefficients are extracted. The energy evaluation of a known bandwidth permits to define a fault severity factor (FSF). Simulation as well as experimental results are provided to illustrate the effectiveness and accuracy of the proposed method presented even for the case of load torque variations. Copyright © 2013 ISA. Published by Elsevier Ltd. All rights reserved.
High Resolution Ecosystem Structure, Biomass and Blue Carbon stocks in Mangrove Ecosystems- Methods and Applications of Lidar, radar Interferometry and High Resolution imagery

NASA Astrophysics Data System (ADS)

Lagomasino, D.; Fatoyinbo, T. E.; Lee, S. K.; Feliciano, E. A.; Simard, M.; Trettin, C.

2016-12-01

Earth's climate is determined by the exchange of radiant energy between the Sun, Earth and space. The absorbed solar radiation (ASR) fuels the climate system, providing the energy required for atmospheric and oceanic motions, while the system cools by emitting outgoing longwave (LW) radiation to space. A central objective of the Clouds and the Earth's Radiant Energy System (CERES) is to produce a long-term global climate data record of Earth's radiation budget along with the associated atmospheric and surface properties that influence it. CERES data products utilize a number of data sources, including broadband radiometers measuring incoming and reflected solar radiation and OLR, polar orbiting and geostationary spectral imagers, meteorological, aerosol and ozone assimilation data, and snow/sea-ice maps based on microwave radiometer data. Here we use simple diagnostic model of Earth's albedo and CERES Energy Balanced and Filled (EBAF) Ed4.0 data for March 2000-February 2016 to quantify interannual variations in SW TOA flux associated with surface albedo and atmospheric reflectance and transmittance variations. Surface albedo variations account for <0.5% of the total SW TOA flux variance over the tropics and 4% globally. Variations in atmospheric reflectance and transmittance account for virtually all of the total SW TOA flux variance over the tropics and only 81% globally. The remaining 15% of the global SW TOA flux variance is explained by the co-variance of surface albedo and atmospheric reflectance/transmittance. Equatorward of 60-degree latitude, the atmospheric contribution exceeds that of the surface by at least an order-of-magnitude. In contrast, the surface and atmospheric variations contribute equally poleward of 60S and surface variations account for twice as much as the atmosphere poleward of 60N. However, as much as 40% of the total SW TOA flux variance poleward of 60N is explained by the covariance of surface albedo and atmospheric reflectance/transmittance, highlighting the tight coupling between sea-ice concentration and cloud properties over the Arctic Ocean.
Live 129I-129Xe dating

NASA Technical Reports Server (NTRS)

Marti, K.

1986-01-01

A technique of cosmic ray exposure age dating using cosmic ray produced I-129 and Xe-129 components is discussed. The live I-129 - Xe-129 method provides an ideal monitor for cosmic ray flux variations on the 10(7)y - 10(8)y time-scale. It is based on low-energy neutron reactions on Te, and these data, when coupled to those from other methods, may facilitate the detection of complex exposure histories.
A method for ensemble wildland fire simulation

Treesearch

Mark A. Finney; Isaac C. Grenfell; Charles W. McHugh; Robert C. Seli; Diane Trethewey; Richard D. Stratton; Stuart Brittain

2011-01-01

An ensemble simulation system that accounts for uncertainty in long-range weather conditions and two-dimensional wildland fire spread is described. Fuel moisture is expressed based on the energy release component, a US fire danger rating index, and its variation throughout the fire season is modeled using time series analysis of historical weather data. This analysis...
Radiative decay rate of excitons in square quantum wells: Microscopic modeling and experiment

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

Khramtsov, E. S.; Grigoryev, P. S.; Ignatiev, I. V.

The binding energy and the corresponding wave function of excitons in GaAs-based finite square quantum wells (QWs) are calculated by the direct numerical solution of the three-dimensional Schrödinger equation. The precise results for the lowest exciton state are obtained by the Hamiltonian discretization using the high-order finite-difference scheme. The microscopic calculations are compared with the results obtained by the standard variational approach. The exciton binding energies found by two methods coincide within 0.1 meV for the wide range of QW widths. The radiative decay rate is calculated for QWs of various widths using the exciton wave functions obtained by direct andmore » variational methods. The radiative decay rates are confronted with the experimental data measured for high-quality GaAs/AlGaAs and InGaAs/GaAs QW heterostructures grown by molecular beam epitaxy. The calculated and measured values are in good agreement, though slight differences with earlier calculations of the radiative decay rate are observed.« less
Moving object detection via low-rank total variation regularization

NASA Astrophysics Data System (ADS)

Wang, Pengcheng; Chen, Qian; Shao, Na

2016-09-01

Moving object detection is a challenging task in video surveillance. Recently proposed Robust Principal Component Analysis (RPCA) can recover the outlier patterns from the low-rank data under some mild conditions. However, the l-penalty in RPCA doesn't work well in moving object detection because the irrepresentable condition is often not satisfied. In this paper, a method based on total variation (TV) regularization scheme is proposed. In our model, image sequences captured with a static camera are highly related, which can be described using a low-rank matrix. Meanwhile, the low-rank matrix can absorb background motion, e.g. periodic and random perturbation. The foreground objects in the sequence are usually sparsely distributed and drifting continuously, and can be treated as group outliers from the highly-related background scenes. Instead of l-penalty, we exploit the total variation of the foreground. By minimizing the total variation energy, the outliers tend to collapse and finally converge to be the exact moving objects. The TV-penalty is superior to the l-penalty especially when the outlier is in the majority for some pixels, and our method can estimate the outlier explicitly with less bias but higher variance. To solve the problem, a joint optimization function is formulated and can be effectively solved through the inexact Augmented Lagrange Multiplier (ALM) method. We evaluate our method along with several state-of-the-art approaches in MATLAB. Both qualitative and quantitative results demonstrate that our proposed method works effectively on a large range of complex scenarios.
The mechanism of ΔT variation in coupled heat transfer and phase transformation for elastocaloric materials and its application in materials characterization

NASA Astrophysics Data System (ADS)

Qian, Suxin; Yuan, Lifen; Yu, Jianlin; Yan, Gang

2017-11-01

Elastocaloric cooling serves as a promising environmental friendly candidate with substantial energy saving potential as the next generation cooling technology for air-conditioning, refrigeration, and electronic cooling applications. The temperature change (ΔT) of elastocaloric materials is a direct measure of their elastocaloric effect, which scales proportionally with the device cooling performance based on this phenomenon. Here, the underlying physics between the measured ΔT and the adiabatic temperature span ΔTad is revealed by theoretical investigation of the simplified energy equation describing the coupled simultaneous heat transfer and phase transformation processes. The revealed relation of ΔT depends on a simple and symmetric non-linear function, which requires the introduction of an important dimensionless number Φ, defined as the ratio between convective heat transfer energy and variation of internal energy of the material. The theory was supported by more than 100 data points from the open literature for four different material compositions. Based on the theory, a data sampling and reduction technique was proposed to assist future material characterization studies. Instead of approaching ΔTad by applying an ultrafast strain rate in the old way, the proposed prediction of ΔTad is based on the non-linear least squares fitting method with the measured ΔT dataset at different strain rates within the moderate range. Numerical case studies indicated that the uncertainty associated with the proposed method is within ±1 K if the sampled data satisfied two conditions. In addition, the heat transfer coefficient can be estimated as a by-product of the least squares fitting method proposed in this study.
Analysis of the solar/wind resources in Southern Spain for optimal sizing of hybrid solar-wind power generation systems

NASA Astrophysics Data System (ADS)

Quesada-Ruiz, S.; Pozo-Vazquez, D.; Santos-Alamillos, F. J.; Lara-Fanego, V.; Ruiz-Arias, J. A.; Tovar-Pescador, J.

2010-09-01

A drawback common to the solar and wind energy systems is their unpredictable nature and dependence on weather and climate on a wide range of time scales. In addition, the variation of the energy output may not match with the time distribution of the load demand. This can partially be solved by the use of batteries for energy storage in stand-alone systems. The problem caused by the variable nature of the solar and wind resources can be partially overcome by the use of energy systems that uses both renewable resources in a combined manner, that is, hybrid wind-solar systems. Since both resources can show complementary characteristics in certain location, the independent use of solar or wind systems results in considerable over sizing of the batteries system compared to the use of hybrid solar-wind systems. Nevertheless, to the day, there is no single recognized method for properly sizing these hybrid wind-solar systems. In this work, we present a method for sizing wind-solar hybrid systems in southern Spain. The method is based on the analysis of the wind and solar resources on daily scale, particularly, its temporal complementary characteristics. The method aims to minimize the size of the energy storage systems, trying to provide the most reliable supply.
High-K Isomers in Light Superheavy Nuclei by PNC-CSM method

NASA Astrophysics Data System (ADS)

He, Xiao-Tao

2018-05-01

The high-K isomeric states in light superheavy nuclei around A = 250 mass region are investigated by the Cranked Shell Model (CSM) with pairing treated by a Particle-Number Conserving (PNC) method. With including the higher-order deformation ɛ6, both of the high-K multi-particle state energies and the rotational bands in 254No and N = 150 isotone are reproduced well. The isomeric state energies and the microscopic mechanism of kinematic moment of inertia variations versus rotational frequency are discussed. The irregularity of the two-neutron Kπ = 8- state band at ħω ≈ 0:17 in 252No is caused by the configuration mixing with the two-proton Kπ = 8- band. .
Quantum control of isomerization by robust navigation in the energy spectrum

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

Murgida, G. E., E-mail: murgida@tandar.cnea.gov.ar; Arranz, F. J., E-mail: fj.arranz@upm.es; Borondo, F., E-mail: f.borondo@uam.es

2015-12-07

In this paper, we present a detailed study on the application of the quantum control technique of navigation in the energy spectrum to chemical isomerization processes, namely, CN–Li⇆ Li–CN. This technique is based on the controlled time variation of a Hamiltonian parameter, an external uniform electric field in our case. The main result of our work establishes that the navigation involved in the method is robust, in the sense that quite sizable deviations from a pre-established control parameter time profile can be introduced and still get good final results. This is specially relevant thinking of a experimental implementation of themore » method.« less
Calibration of Solar Radio Spectrometer of the Purple Mountain Observatory

NASA Astrophysics Data System (ADS)

Lei, LU; Si-ming, LIU; Qi-wu, SONG; Zong-jun, NING

2015-10-01

Calibration is a basic and important job in solar radio spectral observations. It not only deduces the solar radio flux as an important physical quantity for solar observations, but also deducts the flat field of the radio spectrometer to display the radio spectrogram clearly. In this paper, we first introduce the basic method of calibration based on the data of the solar radio spectrometer of Purple Mountain Observatory. We then analyze the variation of the calibration coefficients, and give the calibrated results for a few flares. These results are compared with those of the Nobeyama solar radio polarimeter and the hard X-ray observations of the RHESSI (Reuven Ramaty High Energy Solar Spectroscopic Imager) satellite, it is shown that these results are consistent with the characteristics of typical solar flare light curves. In particular, the analysis on the correlation between the variation of radio flux and the variation of hard X-ray flux in the pulsing phase of a flare indicates that these observations can be used to study the relevant radiation mechanism, as well as the related energy release and particle acceleration processes.
Conformational Entropy as Collective Variable for Proteins.

PubMed

Palazzesi, Ferruccio; Valsson, Omar; Parrinello, Michele

2017-10-05

Many enhanced sampling methods rely on the identification of appropriate collective variables. For proteins, even small ones, finding appropriate descriptors has proven challenging. Here we suggest that the NMR S 2 order parameter can be used to this effect. We trace the validity of this statement to the suggested relation between S 2 and conformational entropy. Using the S 2 order parameter and a surrogate for the protein enthalpy in conjunction with metadynamics or variationally enhanced sampling, we are able to reversibly fold and unfold a small protein and draw its free energy at a fraction of the time that is needed in unbiased simulations. We also use S 2 in combination with the free energy flooding method to compute the unfolding rate of this peptide. We repeat this calculation at different temperatures to obtain the unfolding activation energy.
Polymorphisms of the FTO gene are associated with variation in energy intake, but not energy expenditure.

PubMed

Speakman, John R; Rance, Kellie A; Johnstone, Alexandra M

2008-08-01

The FTO gene has significant polymorphic variation associated with obesity, but its function is unknown. We screened a population of 150 whites (103F/47M) resident in NE Scotland, United Kingdom, for variants of the FTO gene and linked these to phenotypic variation in their energy expenditure (basal metabolic rate (BMR) and maximal oxygen consumption VO(2)max) and energy intake. There was no significant association between the FTO genotype and BMR or VO(2)max. The FTO genotype was significantly associated (P = 0.024) with variation in energy intake, with average daily intake being 9.0 MJ for the wild-type TT genotype and 10.2 and 9.5 MJ for the "at risk" AT and AA genotypes, respectively. Adjusting intake for BMR did not remove the significance (P = 0.043). FTO genotype probably affects obesity via effects on food intake rather than energy expenditure.

A Method for Localizing Energy Dissipation in Blazars Using Fermi Variability

NASA Technical Reports Server (NTRS)

Dotson, Amanda; Georganopoulos, Markos; Kazanas, Demosthenes; Perlman, Eric S.

2013-01-01

The distance of the Fermi-detected blazar gamma-ray emission site from the supermassive black hole is a matter of active debate. Here we present a method for testing if the GeV emission of powerful blazars is produced within the sub-pc scale broad line region (BLR) or farther out in the pc-scale molecular torus (MT) environment. If the GeV emission takes place within the BLR, the inverse Compton (IC) scattering of the BLR ultraviolet (UV) seed photons that produces the gamma-rays takes place at the onset of the Klein-Nishina regime. This causes the electron cooling time to become practically energy independent and the variation of the gamma-ray emission to be almost achromatic. If on the other hand the -ray emission is produced farther out in the pc-scale MT, the IC scattering of the infrared (IR) MT seed photons that produces the gamma-rays takes place in the Thomson regime, resulting to energy-dependent electron cooling times, manifested as faster cooling times for higher Fermi energies. We demonstrate these characteristics and discuss the applicability and limitations of our method.
Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method.

PubMed

Kurashige, Yuki; Nakajima, Takahito; Sato, Takeshi; Hirao, Kimihiko

2010-06-28

We propose an efficient method for evaluating the Coulomb force in the Gaussian and finite-element Coulomb (GFC) method, which is a linear-scaling approach for evaluating the Coulomb matrix and energy in large molecular systems. The efficient evaluation of the analytical gradient in the GFC is not straightforward as well as the evaluation of the energy because the SCF procedure with the Coulomb matrix does not give a variational solution for the Coulomb energy. Thus, an efficient approximate method is alternatively proposed, in which the Coulomb potential is expanded in the Gaussian and finite-element auxiliary functions as done in the GFC. To minimize the error in the gradient not just in the energy, the derived functions of the original auxiliary functions of the GFC are used additionally for the evaluation of the Coulomb gradient. In fact, the use of the derived functions significantly improves the accuracy of this approach. Although these additional auxiliary functions enlarge the size of the discretized Poisson equation and thereby increase the computational cost, it maintains the near linear scaling as the GFC and does not affects the overall efficiency of the GFC approach.
Generalized Jastrow Variational Method for Liquid HELIUM-3-HELIUM-4 Mixtures at T = 0 K.

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, Kavoos

Microscopic theory of dilute liquid { ^3 He}-{^4 He} mixtures is of great interest, because it provides a physical realization of a nearly degenerate weakly interacting Fermion system. An understanding of properties of the mixtures has received considerable attention both theoretically and experimentally over the past thirty years. We present here a variational procedure based on the Jastrow function for the ground state of {^3 He}- {^4 He} mixtures by minimizing the total energy of the mixture using the hypernetted-chain (HNC) approximation and the Percus-Yevick (PY) approximation for the two body correlation functions. Our goal is to compute from first principles the internal energy of the system and the various two body correlation functions at various densities and compare the results with experiment. The Jastrow variational method for the ground state energy of liquid {^4 He} consists of the following ansatz for the wave function Psi_alpha {rm(vec r_{1 alpha},} {vec r_{2alpha},} dots, {vec r_{N _alpha})} = prod _{rm i < j} {rm f_ {alphaalpha}(r_{ij}). } For a {^3 He } system the corresponding ansatz is Psi_beta {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{N_beta})} = {[prod _{i < j} f_{betabeta }(r_{ij})]} Phi {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{Nbeta}),} where Phi is a Slater determinant of plane waves for the ground state of the Fermion system. The total energy per particle can be written in the form: E = x_sp{alpha}{2} E_{alphaalpha} + x_sp{beta}{2 }E_{betabeta } + 2x_{alpha} x_{beta}E _{alphabeta}, where E_{alphaalpha} , E_{betabeta} , E_{alphabeta} are unknown parameters to be determined from a microscopic theory. Using the Jastrow wave function Psi for the mixture, a general expression is given for the ground state energy in terms of the two body potential and two and three body correlation functions. The Kirkwood Super-position Approximation (KSA) is used for the three-body correlation functions. The antisymmetry of the wave function for Fermions is incorporated following the procedure given earlier by Lado, Inguva and Smith. This procedure for treating the antisymmetry of the wave function simplifies the equations for the two-body correlation functions considerably. The equations for the correlation functions are solved in the hypernetted-chain approximation. Once the two-particle correlation functions for the mixture ( ^3He-^4He) have been obtained, the energy is minimized with respect to the variational parameters involved in the Jastrow wave function. The binding energy and the optimal correlation functions are then obtained as a function of the concentration of ^3He atoms in the mixture. (Abstract shortened with permission of author.).
Quantification of taurine in energy drinks using ¹H NMR.

PubMed

Hohmann, Monika; Felbinger, Christine; Christoph, Norbert; Wachter, Helmut; Wiest, Johannes; Holzgrabe, Ulrike

2014-05-01

The consumption of so called energy drinks is increasing, especially among adolescents. These beverages commonly contain considerable amounts of the amino sulfonic acid taurine, which is related to a magnitude of various physiological effects. The customary method to control the legal limit of taurine in energy drinks is LC-UV/vis with postcolumn derivatization using ninhydrin. In this paper we describe the quantification of taurine in energy drinks by (1)H NMR as an alternative to existing methods of quantification. Variation of pH values revealed the separation of a distinct taurine signal in (1)H NMR spectra, which was applied for integration and quantification. Quantification was performed using external calibration (R(2)>0.9999; linearity verified by Mandel's fitting test with a 95% confidence level) and PULCON. Taurine concentrations in 20 different energy drinks were analyzed by both using (1)H NMR and LC-UV/vis. The deviation between (1)H NMR and LC-UV/vis results was always below the expanded measurement uncertainty of 12.2% for the LC-UV/vis method (95% confidence level) and at worst 10.4%. Due to the high accordance to LC-UV/vis data and adequate recovery rates (ranging between 97.1% and 108.2%), (1)H NMR measurement presents a suitable method to quantify taurine in energy drinks. Copyright © 2013 Elsevier B.V. All rights reserved.
Path induced coherent energy transfer in light-harvesting complexes in purple bacteria

NASA Astrophysics Data System (ADS)

Sun, Kewei; Ye, Jun; Zhao, Yang

2014-09-01

Features of path dependent energy transfer in a dual-ring light-harvesting (LH2) complexes (B850) system have been examined in detail systematically. The Frenkel-Dirac time dependent variational method with the Davydov D1 Ansatz is employed with detailed evolution of polaron dynamics in real space readily obtained. It is found that the phase of the transmission amplitude through the LH2 complexes plays an important role in constructing the coherent excitonic energy transfer. It is also found that the symmetry breaking caused by the dimerization of bacteriochlorophylls and coherence or correlation between two rings will be conducive in enhancing the exciton transfer efficiency.
Modeling silicon diode energy response factors for use in therapeutic photon beams.

PubMed

Eklund, Karin; Ahnesjö, Anders

2009-10-21

Silicon diodes have good spatial resolution, which makes them advantageous over ionization chambers for dosimetry in fields with high dose gradients. However, silicon diodes overrespond to low-energy photons, that are more abundant in scatter which increase with large fields and larger depths. We present a cavity-theory-based model for a general response function for silicon detectors at arbitrary positions within photon fields. The model uses photon and electron spectra calculated from fluence pencil kernels. The incident photons are treated according to their energy through a bipartition of the primary beam photon spectrum into low- and high-energy components. Primary electrons from the high-energy component are treated according to Spencer-Attix cavity theory. Low-energy primary photons together with all scattered photons are treated according to large cavity theory supplemented with an energy-dependent factor K(E) to compensate for energy variations in the electron equilibrium. The depth variation of the response for an unshielded silicon detector has been calculated for 5 x 5 cm(2), 10 x 10 cm(2) and 20 x 20 cm(2) fields in 6 and 15 MV beams and compared with measurements showing that our model calculates response factors with deviations less than 0.6%. An alternative method is also proposed, where we show that one can use a correlation with the scatter factor to determine the detector response of silicon diodes with an error of less than 3% in 6 MV and 15 MV photon beams.
Time Variations of Observed H α Line Profiles and Precipitation Depths of Nonthermal Electrons in a Solar Flare

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

Falewicz, Robert; Radziszewski, Krzysztof; Rudawy, Paweł

2017-10-01

We compare time variations of the H α and X-ray emissions observed during the pre-impulsive and impulsive phases of the C1.1-class solar flare on 2013 June 21 with those of plasma parameters and synthesized X-ray emission from a 1D hydrodynamic numerical model of the flare. The numerical model was calculated assuming that the external energy is delivered to the flaring loop by nonthermal electrons (NTEs). The H α spectra and images were obtained using the Multi-channel Subtractive Double Pass spectrograph with a time resolution of 50 ms. The X-ray fluxes and spectra were recorded by RHESSI . Pre-flare geometric andmore » thermodynamic parameters of the model and the delivered energy were estimated using RHESSI data. The time variations of the X-ray light curves in various energy bands and those of the H α intensities and line profiles were well correlated. The timescales of the observed variations agree with the calculated variations of the plasma parameters in the flaring loop footpoints, reflecting the time variations of the vertical extent of the energy deposition layer. Our result shows that the fast time variations of the H α emission of the flaring kernels can be explained by momentary changes of the deposited energy flux and the variations of the penetration depths of the NTEs.« less
Quantifying Variations In Multi-parameter Models With The Photon Clean Method (PCM) And Bootstrap Methods

NASA Astrophysics Data System (ADS)

Carpenter, Matthew H.; Jernigan, J. G.

2007-05-01

We present examples of an analysis progression consisting of a synthesis of the Photon Clean Method (Carpenter, Jernigan, Brown, Beiersdorfer 2007) and bootstrap methods to quantify errors and variations in many-parameter models. The Photon Clean Method (PCM) works well for model spaces with large numbers of parameters proportional to the number of photons, therefore a Monte Carlo paradigm is a natural numerical approach. Consequently, PCM, an "inverse Monte-Carlo" method, requires a new approach for quantifying errors as compared to common analysis methods for fitting models of low dimensionality. This presentation will explore the methodology and presentation of analysis results derived from a variety of public data sets, including observations with XMM-Newton, Chandra, and other NASA missions. Special attention is given to the visualization of both data and models including dynamic interactive presentations. This work was performed under the auspices of the Department of Energy under contract No. W-7405-Eng-48. We thank Peter Beiersdorfer and Greg Brown for their support of this technical portion of a larger program related to science with the LLNL EBIT program.
Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-12-01

The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.
FTIR-ATR-based prediction and modelling of lignin and energy contents reveals independent intra-specific variation of these traits in bioenergy poplars

PubMed Central

2011-01-01

Background There is an increasing demand for renewable resources to replace fossil fuels. However, different applications such as the production of secondary biofuels or combustion for energy production require different wood properties. Therefore, high-throughput methods are needed for rapid screening of wood in large scale samples, e.g., to evaluate the outcome of tree breeding or genetic engineering. In this study, we investigated the intra-specific variability of lignin and energy contents in extractive-free wood of hybrid poplar progenies (Populus trichocarpa × deltoides) and tested if the range was sufficient for the development of quantitative prediction models based on Fourier transform infrared spectroscopy (FTIR). Since lignin is a major energy-bearing compound, we expected that the energy content of wood would be positively correlated with the lignin content. Results Lignin contents of extractive-free poplar wood samples determined by the acetyl bromide method ranged from 23.4% to 32.1%, and the calorific values measured with a combustion calorimeter varied from 17260 to 19767 J g-1. For the development of calibration models partial least square regression and cross validation was applied to correlate FTIR spectra determined with an attenuated total reflectance (ATR) unit to measured values of lignin or energy contents. The best models with high coefficients of determination (R2 (calibration) = 0.91 and 0.90; R2 (cross-validation) = 0.81 and 0.79) and low root mean square errors of cross validation (RMSECV = 0.77% and 62 J g-1) for lignin and energy determination, respectively, were obtained after data pre-processing and automatic wavenumber restriction. The calibration models were validated by analyses of independent sets of wood samples yielding R2 = 0.88 and 0.86 for lignin and energy contents, respectively. Conclusions These results show that FTIR-ATR spectroscopy is suitable as a high-throughput method for lignin and energy estimations in large data sets. Our study revealed that the intra-specific variations in lignin and energy contents were unrelated to each other and that the lignin content, therefore, was no predictor of the energy content. Employing principle component analyses we showed that factor loadings for the energy content were mainly associated with carbohydrate ring vibrations, whereas those for lignin were mainly related to aromatic compounds. Therefore, our analysis suggests that it may be possible to optimize the energy content of trees without concomitant increase in lignin. PMID:21477346
Hadronic vs. electromagnetic pulse shape discrimination in CsI(Tl) for high energy physics experiments

NASA Astrophysics Data System (ADS)

Longo, S.; Roney, J. M.

2018-03-01

Pulse shape discrimination using CsI(Tl) scintillators to perform neutral hadron particle identification is explored with emphasis towards application at high energy electron-positron collider experiments. Through the analysis of the pulse shape differences between scintillation pulses from photon and hadronic energy deposits using neutron and proton data collected at TRIUMF, it is shown that the pulse shape variations observed for hadrons can be modelled using a third scintillation component for CsI(Tl), in addition to the standard fast and slow components. Techniques for computing the hadronic pulse amplitudes and shape variations are developed and it is shown that the intensity of the additional scintillation component can be computed from the ionization energy loss of the interacting particles. These pulse modelling and simulation methods are integrated with GEANT4 simulation libraries and the predicted pulse shape for CsI(Tl) crystals in a 5 × 5 array of 5 × 5 × 30 cm3 crystals is studied for hadronic showers from 0.5 and 1 GeV/c KL0 and neutron particles. Using a crystal level and cluster level approach for photon vs. hadron cluster separation we demonstrate proof-of-concept for neutral hadron detection using CsI(Tl) pulse shape discrimination in high energy electron-positron collider experiments.
Performative building envelope design correlated to solar radiation and cooling energy consumption

NASA Astrophysics Data System (ADS)

Jacky, Thiodore; Santoni

2017-11-01

Climate change as an ongoing anthropogenic environmental challenge is predominantly caused by an amplification in the amount of greenhouse gases (GHGs), notably carbon dioxide (CO2) in building sector. Global CO2 emissions are emitted from HVAC (Heating, Ventilation, and Air Conditioning) occupation to provide thermal comfort in building. In fact, the amount of energy used for cooling or heating building is implication of building envelope design. Building envelope acts as interface layer of heat transfer between outdoor environment and the interior of a building. It appears as wall, window, roof and external shading device. This paper examines performance of various design strategy on building envelope to limit solar radiation and reduce cooling loads in tropical climate. The design strategies are considering orientation, window to wall ratio, material properties, and external shading device. This research applied simulation method using Autodesk Ecotect to investigate simultaneously between variations of wall and window ratio, shading device composition and the implication to the amount of solar radiation, cooling energy consumption. Comparative analysis on the data will determine logical variation between opening and shading device composition and cooling energy consumption. Optimizing the building envelope design is crucial strategy for reducing CO2 emissions and long-term energy reduction in building sector. Simulation technology as feedback loop will lead to better performative building envelope.
Long-Term Variability of AGN at Hard X-Rays

NASA Technical Reports Server (NTRS)

Soldi, S.; Beckmann, V.; Baumgartner W. H.; Ponti, G.; Shrader, C. R.; Lubinski, P.; Krimm, H. A.; Mattana, F.; Tueller, J.

2013-01-01

Variability at all observed wavelengths is a distinctive property of active galactic nuclei (AGN). Hard X-rays provide us with a view of the innermost regions of AGN, mostly unbiased by absorption along the line of sight. Characterizing the intrinsic hard X-ray variability of a large AGN sample and comparing it to the results obtained at lower X-ray energies can significantly contribute to our understanding of the mechanisms underlying the high-energy radiation. Methods. Swift/BAT provides us with the unique opportunity to follow, on time scales of days to years and with a regular sampling, the 14-195 keV emission of the largest AGN sample available up to date for this kind of investigation. As a continuation of an early work on the first 9 months of BAT data, we study the amplitude of the variations, and their dependence on sub-class and on energy, for a sample of 110 radio quiet and radio loud AGN selected from the BAT 58-month survey. About 80 of the AGN in the sample are found to exhibit significant variability on months to years time scales, radio loud sources being the most variable. The amplitude of the variations and their energy dependence are incompatible with variability being driven at hard X-rays by changes of the absorption column density. In general, the variations in the 14-24 and 35-100 keV bands are well correlated, suggesting a common origin of the variability across the BAT energy band. However, radio quiet AGN display on average 10 larger variations at 14-24 keV than at 35-100 keV and a softer-when-brighter behavior for most of the Seyfert galaxies with detectable spectral variability on month time scale. In addition, sources with harder spectra are found to be more variable than softer ones. These properties are generally consistent with a variable power law continuum, in flux and shape, pivoting at energies 50 keV, to which a constant reflection component is superposed. When the same time scales are considered, the timing properties of AGN at hard X-rays are comparable to those at lower energies, with at least some of the differences possibly ascribable to components contributing differently in the two energy domains (e.g., reflection, absorption).
A Free Energy Principle for Biological Systems

PubMed Central

Karl, Friston

2012-01-01

This paper describes a free energy principle that tries to explain the ability of biological systems to resist a natural tendency to disorder. It appeals to circular causality of the sort found in synergetic formulations of self-organization (e.g., the slaving principle) and models of coupled dynamical systems, using nonlinear Fokker Planck equations. Here, circular causality is induced by separating the states of a random dynamical system into external and internal states, where external states are subject to random fluctuations and internal states are not. This reduces the problem to finding some (deterministic) dynamics of the internal states that ensure the system visits a limited number of external states; in other words, the measure of its (random) attracting set, or the Shannon entropy of the external states is small. We motivate a solution using a principle of least action based on variational free energy (from statistical physics) and establish the conditions under which it is formally equivalent to the information bottleneck method. This approach has proved useful in understanding the functional architecture of the brain. The generality of variational free energy minimisation and corresponding information theoretic formulations may speak to interesting applications beyond the neurosciences; e.g., in molecular or evolutionary biology. PMID:23204829
X-ray dual energy spectral parameter optimization for bone Calcium/Phosphorus mass ratio estimation

NASA Astrophysics Data System (ADS)

Sotiropoulou, P. I.; Fountos, G. P.; Martini, N. D.; Koukou, V. N.; Michail, C. M.; Valais, I. G.; Kandarakis, I. S.; Nikiforidis, G. C.

2015-09-01

Calcium (Ca) and Phosphorus (P) bone mass ratio has been identified as an important, yet underutilized, risk factor in osteoporosis diagnosis. The purpose of this simulation study is to investigate the use of effective or mean mass attenuation coefficient in Ca/P mass ratio estimation with the use of a dual-energy method. The investigation was based on the minimization of the accuracy of Ca/P ratio, with respect to the Coefficient of Variation of the ratio. Different set-ups were examined, based on the K-edge filtering technique and single X-ray exposure. The modified X-ray output was attenuated by various Ca/P mass ratios resulting in nine calibration points, while keeping constant the total bone thickness. The simulated data were obtained considering a photon counting energy discriminating detector. The standard deviation of the residuals was used to compare and evaluate the accuracy between the different dual energy set-ups. The optimum mass attenuation coefficient for the Ca/P mass ratio estimation was the effective coefficient in all the examined set-ups. The variation of the residuals between the different set-ups was not significant.
A comparison of force fields and calculation methods for vibration intervals of isotopic H3(+) molecules

NASA Astrophysics Data System (ADS)

Carney, G. D.; Adler-Golden, S. M.; Lesseski, D. C.

1986-04-01

This paper reports (1) improved values for low-lying vibration intervals of H3(+), H2D(+), D2H(+), and D3(+) calculated using the variational method and Simons-Parr-Finlan (1973) representations of the Carney-Porter (1976) and Dykstra-Swope (1979) ab initio H3(+) potential energy surfaces, (2) quartic normal coordinate force fields for isotopic H3(+) molecules, (3) comparisons of variational and second-order perturbation theory, and (4) convergence properties of the Lai-Hagstrom internal coordinate vibrational Hamiltonian. Standard deviations between experimental and ab initio fundamental vibration intervals of H3(+), H2D(+), D2H(+), and D3(+) for these potential surfaces are 6.9 (Carney-Porter) and 1.2/cm (Dykstra-Swope). The standard deviations between perturbation theory and exact variational fundamentals are 5 and 10/cm for the respective surfaces. The internal coordinate Hamiltonian is found to be less efficient than the previously employed 't' coordinate Hamiltonian for these molecules, except in the case of H2D(+).
Multi-classification of cell deformation based on object alignment and run length statistic.

PubMed

Li, Heng; Liu, Zhiwen; An, Xing; Shi, Yonggang

2014-01-01

Cellular morphology is widely applied in digital pathology and is essential for improving our understanding of the basic physiological processes of organisms. One of the main issues of application is to develop efficient methods for cell deformation measurement. We propose an innovative indirect approach to analyze dynamic cell morphology in image sequences. The proposed approach considers both the cellular shape change and cytoplasm variation, and takes each frame in the image sequence into account. The cell deformation is measured by the minimum energy function of object alignment, which is invariant to object pose. Then an indirect analysis strategy is employed to overcome the limitation of gradual deformation by run length statistic. We demonstrate the power of the proposed approach with one application: multi-classification of cell deformation. Experimental results show that the proposed method is sensitive to the morphology variation and performs better than standard shape representation methods.
Uncoated microcantilevers as chemical sensors

DOEpatents

Thundat, Thomas G.

2001-01-01

A method and device are provided for chemical sensing using cantilevers that do not use chemically deposited, chemically specific layers. This novel device utilizes the adsorption-induced variation in the surfaces states on a cantilever. The methodology involves exciting charge carriers into or out of the surface states with photons having increasing discrete levels of energy. The excitation energy is provided as discrete levels of photon energy by scanning the wavelength of an exciting source that is illuminating the cantilever surface. When the charge carriers are excited into or out of the surface states, the cantilever bending changes due to changes in surface stress. The amount of cantilever bending with respect to an identical cantilever as a function of excitation energy is used to determine the energy levels associated with adsorbates.
A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds.

PubMed

Wang, Changwei; Danovich, David; Shaik, Sason; Mo, Yirong

2017-04-11

Typical hydrogen and halogen bonds exhibit red-shifts of their vibrational frequencies upon the formation of hydrogen and halogen bonding complexes (denoted as D···Y-A, Y = H and X). The finding of blue-shifts in certain complexes is of significant interest, which has led to numerous studies of the origins of the phenomenon. Because charge transfer mixing (i.e., hyperconjugation in bonding systems) has been regarded as one of the key forces, it would be illuminating to compare the structures and vibrational frequencies in bonding complexes with the charge transfer effect "turned on" and "turned off". Turning off the charge transfer mixing can be achieved by employing the block-localized wave function (BLW) method, which is an ab initio valence bond (VB) method. Further, with the BLW method, the overall stability gained in the formation of a complex can be analyzed in terms of a few physically meaningful terms. Thus, the BLW method provides a unified and physically lucid way to explore the nature of red- and blue-shifting phenomena in both hydrogen and halogen bonding complexes. In this study, a direct correlation between the total stability and the variation of the Y-A bond length is established based on our BLW computations, and the consistent roles of all energy components are clarified. The n(D) → σ*(Y-A) electron transfer stretches the Y-A bond, while the polarization due to the approach of interacting moieties reduces the HOMO-LUMO gap and results in a stronger orbital mixing within the YA monomer. As a consequence, both the charge transfer and polarization stabilize bonding systems with the Y-A bond stretched and red-shift the vibrational frequency of the Y-A bond. Notably, the energy of the frozen wave function is the only energy component which prefers the shrinking of the Y-A bond and thus is responsible for the associated blue-shifting. The total variations of the Y-A bond length and the corresponding stretching vibrational frequency are thus determined by the competition between the frozen-energy term and the sum of polarization and charge transfer energy terms. Because the frozen energy is composed of electrostatic and Pauli exchange interactions and frequency shifting is a long-range phenomenon, we conclude that long-range electrostatic interaction is the driving force behind the frozen energy term.
Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method.

PubMed

Sasaki, Akira; Kojo, Masashi; Hirose, Kikuji; Goto, Hidekazu

2011-11-02

The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated.

A variational Monte Carlo study of different spin configurations of electron-hole bilayer

NASA Astrophysics Data System (ADS)

Sharma, Rajesh O.; Saini, L. K.; Bahuguna, Bhagwati Prasad

2018-05-01

We report quantum Monte Carlo results for mass-asymmetric electron-hole bilayer (EHBL) system with different-different spin configurations. Particularly, we apply a variational Monte Carlo method to estimate the ground-state energy, condensate fraction and pair-correlations function at fixed density rs = 5 and interlayer distance d = 1 a.u. We find that spin-configuration of EHBL system, which consists of only up-electrons in one layer and down-holes in other i.e. ferromagnetic arrangement within layers and anti-ferromagnetic across the layers, is more stable than the other spin-configurations considered in this study.
On the Kolmogorov constant in stochastic turbulence models

NASA Astrophysics Data System (ADS)

Heinz, Stefan

2002-11-01

The Kolmogorov constant is fundamental in stochastic models of turbulence. To explain the reasons for observed variations of this quantity, it is calculated for two flows by various methods and data. Velocity fluctuations are considered as the sum of contributions due to anisotropy, acceleration fluctuations and stochastic forcing that is controlled by the Kolmogorov constant. It is shown that the effects of anisotropy and acceleration fluctuations are responsible for significant variations of the Kolmogorov constant. It is found near 2 for flows where anisotropy and acceleration fluctuations contribute to the energy budget, and near 6 if such contributions disappear.
Analytical Energy Gradients for Excited-State Coupled-Cluster Methods

NASA Astrophysics Data System (ADS)

Wladyslawski, Mark; Nooijen, Marcel

The equation-of-motion coupled-cluster (EOM-CC) and similarity transformed equation-of-motion coupled-cluster (STEOM-CC) methods have been firmly established as accurate and routinely applicable extensions of single-reference coupled-cluster theory to describe electronically excited states. An overview of these methods is provided, with emphasis on the many-body similarity transform concept that is the key to a rationalization of their accuracy. The main topic of the paper is the derivation of analytical energy gradients for such non-variational electronic structure approaches, with an ultimate focus on obtaining their detailed algebraic working equations. A general theoretical framework using Lagrange's method of undetermined multipliers is presented, and the method is applied to formulate the EOM-CC and STEOM-CC gradients in abstract operator terms, following the previous work in [P.G. Szalay, Int. J. Quantum Chem. 55 (1995) 151] and [S.R. Gwaltney, R.J. Bartlett, M. Nooijen, J. Chem. Phys. 111 (1999) 58]. Moreover, the systematics of the Lagrange multiplier approach is suitable for automation by computer, enabling the derivation of the detailed derivative equations through a standardized and direct procedure. To this end, we have developed the SMART (Symbolic Manipulation and Regrouping of Tensors) package of automated symbolic algebra routines, written in the Mathematica programming language. The SMART toolkit provides the means to expand, differentiate, and simplify equations by manipulation of the detailed algebraic tensor expressions directly. The Lagrangian multiplier formulation establishes a uniform strategy to perform the automated derivation in a standardized manner: A Lagrange multiplier functional is constructed from the explicit algebraic equations that define the energy in the electronic method; the energy functional is then made fully variational with respect to all of its parameters, and the symbolic differentiations directly yield the explicit equations for the wavefunction amplitudes, the Lagrange multipliers, and the analytical gradient via the perturbation-independent generalized Hellmann-Feynman effective density matrix. This systematic automated derivation procedure is applied to obtain the detailed gradient equations for the excitation energy (EE-), double ionization potential (DIP-), and double electron affinity (DEA-) similarity transformed equation-of-motion coupled-cluster singles-and-doubles (STEOM-CCSD) methods. In addition, the derivatives of the closed-shell-reference excitation energy (EE-), ionization potential (IP-), and electron affinity (EA-) equation-of-motion coupled-cluster singles-and-doubles (EOM-CCSD) methods are derived. Furthermore, the perturbative EOM-PT and STEOM-PT gradients are obtained. The algebraic derivative expressions for these dozen methods are all derived here uniformly through the automated Lagrange multiplier process and are expressed compactly in a chain-rule/intermediate-density formulation, which facilitates a unified modular implementation of analytic energy gradients for CCSD/PT-based electronic methods. The working equations for these analytical gradients are presented in full detail, and their factorization and implementation into an efficient computer code are discussed.
Bivariate quadratic method in quantifying the differential capacitance and energy capacity of supercapacitors under high current operation

NASA Astrophysics Data System (ADS)

Goh, Chin-Teng; Cruden, Andrew

2014-11-01

Capacitance and resistance are the fundamental electrical parameters used to evaluate the electrical characteristics of a supercapacitor, namely the dynamic voltage response, energy capacity, state of charge and health condition. In the British Standards EN62391 and EN62576, the constant capacitance method can be further improved with a differential capacitance that more accurately describes the dynamic voltage response of supercapacitors. This paper presents a novel bivariate quadratic based method to model the dynamic voltage response of supercapacitors under high current charge-discharge cycling, and to enable the derivation of the differential capacitance and energy capacity directly from terminal measurements, i.e. voltage and current, rather than from multiple pulsed-current or excitation signal tests across different bias levels. The estimation results the author achieves are in close agreement with experimental measurements, within a relative error of 0.2%, at various high current levels (25-200 A), more accurate than the constant capacitance method (4-7%). The archival value of this paper is the introduction of an improved quantification method for the electrical characteristics of supercapacitors, and the disclosure of the distinct properties of supercapacitors: the nonlinear capacitance-voltage characteristic, capacitance variation between charging and discharging, and distribution of energy capacity across the operating voltage window.
Progress Towards Improved Analysis of TES X-ray Data Using Principal Component Analysis

NASA Technical Reports Server (NTRS)

Busch, S. E.; Adams, J. S.; Bandler, S. R.; Chervenak, J. A.; Eckart, M. E.; Finkbeiner, F. M.; Fixsen, D. J.; Kelley, R. L.; Kilbourne, C. A.; Lee, S.-J.;

2015-01-01

The traditional method of applying a digital optimal filter to measure X-ray pulses from transition-edge sensor (TES) devices does not achieve the best energy resolution when the signals have a highly non-linear response to energy, or the noise is non-stationary during the pulse. We present an implementation of a method to analyze X-ray data from TESs, which is based upon principal component analysis (PCA). Our method separates the X-ray signal pulse into orthogonal components that have the largest variance. We typically recover pulse height, arrival time, differences in pulse shape, and the variation of pulse height with detector temperature. These components can then be combined to form a representation of pulse energy. An added value of this method is that by reporting information on more descriptive parameters (as opposed to a single number representing energy), we generate a much more complete picture of the pulse received. Here we report on progress in developing this technique for future implementation on X-ray telescopes. We used an 55Fe source to characterize Mo/Au TESs. On the same dataset, the PCA method recovers a spectral resolution that is better by a factor of two than achievable with digital optimal filters.

Magnetic Local Time Dependant Low Energy Electron Flux Models at Geostationary Earth Orbit

NASA Astrophysics Data System (ADS)

Boynton, R.; Balikhin, M. A.; Walker, S. N.

2017-12-01

The low energy electron fluxes in the outer radiation belts at Geostationary Earth Orbit (GEO) can vary widely in Magnetic Local Time (MLT). This spatial variation is due to the convective and substorm-associated electric fields and can take place on short time scales. This makes it difficult to deduce a data based model of the low energy electrons. For higher energies, where there is negligible spatial variation at a particular L-star, data based models employ averaged fluxes over the orbit. This removes the diurnal variation as GEO passes through various L-star due to the structure of Earth's magnetic field. This study develops a number of models for the low energy electron fluxes measured by GOES 13 and 15 for different MLT to capture the dynamics of the spatial variations.
Variations in debris distribution and thickness on Himalayan debris-covered glaciers

NASA Astrophysics Data System (ADS)

Gibson, Morgan; Rowan, Ann; Irvine-Fynn, Tristram; Quincey, Duncan; Glasser, Neil

2016-04-01

Many Himalayan glaciers are characterised by extensive supraglacial debris coverage; in Nepal 33% of glaciers exhibit a continuous layer of debris covering their ablation areas. The presence of such a debris layer modulates a glacier's response to climatic change. However, the impact of this modulation is poorly constrained due to inadequate quantification of the impact of supraglacial debris on glacier surface energy balance. Few data exist to describe spatial and temporal variations in parameters such as debris thickness, albedo and surface roughness in energy balance calculations. Consequently, improved understanding of how debris affects Himalayan glacier ablation requires the assessment of surface energy balance model sensitivity to spatial and temporal variability in these parameters. Measurements of debris thickness, surface temperature, reflectance and roughness were collected across Khumbu Glacier during the pre- and post-monsoon seasons of 2014 and 2015. The extent of the spatial variation in each of these parameters are currently being incorporated into a point-based glacier surface energy balance model (CMB-RES, Collier et al., 2014, The Cryosphere), applied on a pixel-by-pixel basis to the glacier surface, to ascertain the sensitivity of glacier surface energy balance and ablation values to these debris parameters. A time series of debris thickness maps have been produced for Khumbu Glacier over a 15-year period (2000-2015) using Mihalcea et al.'s (2008, Cold Reg. Sci. Technol.) method, which utilised multi-temporal ASTER thermal imagery and our in situ debris surface temperature and thickness measurements. Change detection between these maps allowed the identification of variations in debris thickness that could be compared to discrete measurements, glacier surface velocity and morphology of the debris-covered area. Debris thickness was found to vary spatially between 0.1 and 4 metres within each debris thickness map, and temporally on the order of 1 to 2 m. Temporal variability was a result of differential surface lowering, spatial variability in glacier surface velocities and intermittent input of debris to the glacier surface through mass movement. Most debris thickening is seen in initially thin areas of debris (< 0.4 m) or within ~1 km of the glacier terminus. Surface energy balance modelling is currently underway to determine the effect of these variations in debris thickness, and other parameters mentioned previously. Future work will be to calculate debris transport flux on the surface of Khumbu Glacier using the time series of debris thickness maps. Debris flux and refined energy balance calculations will then be incorporated into a 3-D ice flow model to determine the response of Khumbu Glacier to debris transport and climatic changes.
Reconstructing Space- and Energy-Dependent Exciton Generation in Solution-Processed Inverted Organic Solar Cells.

PubMed

Wang, Yuheng; Zhang, Yajie; Lu, Guanghao; Feng, Xiaoshan; Xiao, Tong; Xie, Jing; Liu, Xiaoyan; Ji, Jiahui; Wei, Zhixiang; Bu, Laju

2018-04-25

Photon absorption-induced exciton generation plays an important role in determining the photovoltaic properties of donor/acceptor organic solar cells with an inverted architecture. However, the reconstruction of light harvesting and thus exciton generation at different locations within organic inverted device are still not well resolved. Here, we investigate the film depth-dependent light absorption spectra in a small molecule donor/acceptor film. Including depth-dependent spectra into an optical transfer matrix method allows us to reconstruct both film depth- and energy-dependent exciton generation profiles, using which short-circuit current and external quantum efficiency of the inverted device are simulated and compared with the experimental measurements. The film depth-dependent spectroscopy, from which we are able to simultaneously reconstruct light harvesting profile, depth-dependent composition distribution, and vertical energy level variations, provides insights into photovoltaic process. In combination with appropriate material processing methods and device architecture, the method proposed in this work will help optimizing film depth-dependent optical/electronic properties for high-performance solar cells.
Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance

PubMed Central

Schnier, Tobias; Emara, Jennifer; Olthof, Selina; Meerholz, Klaus

2017-01-01

Hybrid organic/inorganic halide perovskites have lately been a topic of great interest in the field of solar cell applications, with the potential to achieve device efficiencies exceeding other thin film device technologies. Yet, large variations in device efficiency and basic physical properties are reported. This is due to unintentional variations during film processing, which have not been sufficiently investigated so far. We therefore conducted an extensive study of the morphology and electronic structure of a large number of CH3NH3PbI3 perovskite where we show how the preparation method as well as the mixing ratio of educts methylammonium iodide and lead(II) iodide impact properties like film formation, crystal structure, density of states, energy levels, and ultimately the solar cell performance. PMID:28287555
The Effects of Hydrogen-Like Impurity and Temperature on State Energies and Transition Frequency of Strong-Coupling Bound Polaron in an Asymmetric Gaussian Potential Quantum Well

NASA Astrophysics Data System (ADS)

Xiao, Jing-lin

2018-02-01

In the present work, we study the ground state energy, the first excited state energy and the transition frequency (TF) between the two states of the strong-coupling impurity bound polaron in an asymmetric Gaussian potential quantum well (AGPQW) by using the variational method of the Pekar type. By employing quantum statistics theory, the temperature effect on the state energies (SEs) and the TF are also calculated with a hydrogen-like impurity at the coordinate origin of the AGPQW. According to the obtained results, we found that the SEs and the TF are increasing functions of the temperature, whereas they are decreasing ones of the Coulombic impurity potential.
Variations of Strahl Properties with Fast and Slow Solar Wind

NASA Technical Reports Server (NTRS)

Figueroa-Vinas, Adolfo; Goldstein, Melvyn L.; Gurgiolo, Chris

2008-01-01

The interplanetary solar wind electron velocity distribution function generally shows three different populations. Two of the components, the core and halo, have been the most intensively analyzed and modeled populations using different theoretical models. The third component, the strahl, is usually seen at higher energies, is confined in pitch-angle, is highly field-aligned and skew. This population has been more difficult to identify and to model in the solar wind. In this work we make use of the high angular, energy and time resolution and three-dimensional data of the Cluster/PEACE electron spectrometer to identify and analyze this component in the ambient solar wind during high and slow speed solar wind. The moment density and fluid velocity have been computed by a semi-numerical integration method. The variations of solar wind density and drift velocity with the general build solar wind speed could provide some insight into the source, origin, and evolution of the strahl.
Two-dimensional strain gradient damage modeling: a variational approach

NASA Astrophysics Data System (ADS)

Placidi, Luca; Misra, Anil; Barchiesi, Emilio

2018-06-01

In this paper, we formulate a linear elastic second gradient isotropic two-dimensional continuum model accounting for irreversible damage. The failure is defined as the condition in which the damage parameter reaches 1, at least in one point of the domain. The quasi-static approximation is done, i.e., the kinetic energy is assumed to be negligible. In order to deal with dissipation, a damage dissipation term is considered in the deformation energy functional. The key goal of this paper is to apply a non-standard variational procedure to exploit the damage irreversibility argument. As a result, we derive not only the equilibrium equations but, notably, also the Karush-Kuhn-Tucker conditions. Finally, numerical simulations for exemplary problems are discussed as some constitutive parameters are varying, with the inclusion of a mesh-independence evidence. Element-free Galerkin method and moving least square shape functions have been employed.
Estimating nonrigid motion from inconsistent intensity with robust shape features

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

Liu, Wenyang; Ruan, Dan, E-mail: druan@mednet.ucla.edu; Department of Radiation Oncology, University of California, Los Angeles, California 90095

2013-12-15

Purpose: To develop a nonrigid motion estimation method that is robust to heterogeneous intensity inconsistencies amongst the image pairs or image sequence. Methods: Intensity and contrast variations, as in dynamic contrast enhanced magnetic resonance imaging, present a considerable challenge to registration methods based on general discrepancy metrics. In this study, the authors propose and validate a novel method that is robust to such variations by utilizing shape features. The geometry of interest (GOI) is represented with a flexible zero level set, segmented via well-behaved regularized optimization. The optimization energy drives the zero level set to high image gradient regions, andmore » regularizes it with area and curvature priors. The resulting shape exhibits high consistency even in the presence of intensity or contrast variations. Subsequently, a multiscale nonrigid registration is performed to seek a regular deformation field that minimizes shape discrepancy in the vicinity of GOIs. Results: To establish the working principle, realistic 2D and 3D images were subject to simulated nonrigid motion and synthetic intensity variations, so as to enable quantitative evaluation of registration performance. The proposed method was benchmarked against three alternative registration approaches, specifically, optical flow, B-spline based mutual information, and multimodality demons. When intensity consistency was satisfied, all methods had comparable registration accuracy for the GOIs. When intensities among registration pairs were inconsistent, however, the proposed method yielded pronounced improvement in registration accuracy, with an approximate fivefold reduction in mean absolute error (MAE = 2.25 mm, SD = 0.98 mm), compared to optical flow (MAE = 9.23 mm, SD = 5.36 mm), B-spline based mutual information (MAE = 9.57 mm, SD = 8.74 mm) and mutimodality demons (MAE = 10.07 mm, SD = 4.03 mm). Applying the proposed method on a real MR image sequence also provided qualitatively appealing results, demonstrating good feasibility and applicability of the proposed method. Conclusions: The authors have developed a novel method to estimate the nonrigid motion of GOIs in the presence of spatial intensity and contrast variations, taking advantage of robust shape features. Quantitative analysis and qualitative evaluation demonstrated good promise of the proposed method. Further clinical assessment and validation is being performed.« less
Structure and properties of visible-light absorbing homodisperse nanoparticle

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

Benedict, Jason

Broadly, the scientific progress from this award focused in two main areas: developing time-resolved X-ray diffraction methods and the synthesis and characterization of molecular systems relevant to solar energy harvesting. The knowledge of photo–induced non–equilibrium states is central to our understanding of processes involved in solar–energy capture. More specifically, knowledge of the geometry changes on excitation and their relation to lifetimes and variation with adsorption of chromophores on the substrates is of importance for the design of molecular devices used in light capture.
Thermodynamic potentials in anisotropic and nonlinear dielectrics

NASA Astrophysics Data System (ADS)

Parravicini, Jacopo

2018-07-01

The variation of total energy, entropy, Helmoltz free energy due to the application of a static electric field is calculated and discussed, under suitable conditions, in the case of a dielectric with either anisotropic or nonlinear response. The proposed approach starts from Fröhlich's theory of dielectric thermodynamics and, by analyzing its assumptions, provides a method to generalize it. The obtained relationships can be employed for describing the thermodynamics of different classes of dielectric materials, also in experimental investigations. Specifically, the anisotropy and nonlinearity conditions are considered and relative examples are indicated and discussed.
A comparison of radiosity with current methods of sound level prediction in commercial spaces

NASA Astrophysics Data System (ADS)

Beamer, C. Walter, IV; Muehleisen, Ralph T.

2002-11-01

The ray tracing and image methods (and variations thereof) are widely used for the computation of sound fields in architectural spaces. The ray tracing and image methods are best suited for spaces with mostly specular reflecting surfaces. The radiosity method, a method based on solving a system of energy balance equations, is best applied to spaces with mainly diffusely reflective surfaces. Because very few spaces are either purely specular or purely diffuse, all methods must deal with both types of reflecting surfaces. A comparison of the radiosity method to other methods for the prediction of sound levels in commercial environments is presented. [Work supported by NSF.
A surface acoustic wave response detection method for passive wireless torque sensor

NASA Astrophysics Data System (ADS)

Fan, Yanping; Kong, Ping; Qi, Hongli; Liu, Hongye; Ji, Xiaojun

2018-01-01

This paper presents an effective surface acoustic wave (SAW) response detection method for the passive wireless SAW torque sensor to improve the measurement accuracy. An analysis was conducted on the relationship between the response energy-entropy and the bandwidth of SAW resonator (SAWR). A self-correlation method was modified to suppress the blurred white noise and highlight the attenuation characteristic of wireless SAW response. The SAW response was detected according to both the variation and the duration of energy-entropy ascension of an acquired RF signal. Numerical simulation results showed that the SAW response can be detected even when the signal-to-noise ratio (SNR) is 6dB. The proposed SAW response detection method was evaluated with several experiments at different conditions. The SAW response can be well distinguished from the sinusoidal signal and the noise. The performance of the SAW torque measurement system incorporating the detection method was tested. The obtained repeatability error was 0.23% and the linearity was 0.9934, indicating the validity of the detection method.
Circadian rhythm of energy expenditure and oxygen consumption.

PubMed

Leuck, Marlene; Levandovski, Rosa; Harb, Ana; Quiles, Caroline; Hidalgo, Maria Paz

2014-02-01

This study aimed to evaluate the effect of continuous and intermittent methods of enteral nutrition (EN) administration on circadian rhythm. Thirty-four individuals, aged between 52 and 80 years, were fed through a nasoenteric tube. Fifteen individuals received a continuous infusion for 24 hours/d, and 19 received an intermittent infusion in comparable quantities, every 4 hours from 8:00 to 20:00. In each patient, 4 indirect calorimetric measurements were carried out over 24 hours (A: 7:30, B: 10:30, C: 14:30, and D: 21:30) for 3 days. Energy expenditure and oxygen consumption were significantly higher in the intermittent group than in the continuous group (1782 ± 862 vs 1478 ± 817 kcal/24 hours, P = .05; 257 125 vs 212 117 ml/min, P = .048, respectively). The intermittent group had higher levels of energy expenditure and oxygen consumption at all the measured time points compared with the continuous group. energy expenditure and oxygen consumption in both groups were significantly different throughout the day for 3 days. There is circadian rhythm variation of energy expenditure and oxygen consumption with continuous and intermittent infusion for EN. This suggests that only one indirect daily calorimetric measurement is not able to show the patient's true needs. Energy expenditure is higher at night with both food administration methods. Moreover, energy expenditure and oxygen consumption are higher with the intermittent administration method at all times.
Nonlinear Schrödinger equations with single power nonlinearity and harmonic potential

NASA Astrophysics Data System (ADS)

Cipolatti, R.; de Macedo Lira, Y.; Trallero-Giner, C.

2018-03-01

We consider a generalized nonlinear Schrödinger equation (GNLS) with a single power nonlinearity of the form λ ≤ft\\vert \\varphi \\right\\vert p , with p > 0 and λ\\in{R} , in the presence of a harmonic confinement. We report the conditions that p and λ must fulfill for the existence and uniqueness of ground states of the GNLS. We discuss the Cauchy problem and summarize which conditions are required for the nonlinear term λ ≤ft\\vert \\varphi \\right\\vert p to render the ground state solutions orbitally stable. Based on a new variational method we provide exact formulæ for the minimum energy for each index p and the changing range of values of the nonlinear parameter λ. Also, we report an approximate close analytical expression for the ground state energy, performing a comparative analysis of the present variational calculations with those obtained by a generalized Thomas-Fermi approach, and soliton solutions for the respective ranges of p and λ where these solutions can be implemented to describe the minimum energy.
Active experiments in the ionosphere and variations of geophysical and meteorological parameters

NASA Astrophysics Data System (ADS)

Sivokon, Vladimir; Cherneva, Nina; Shevtsov, Boris

Energy distribution in ionospheric-magnetospheric relations, as one of the possible external climatological factors, may be traced on the basis of the analysis of natural geophysical phenomena such as ionosphere artificial radio radiation and magnetic storms. Development of magnetic disturbances is, to some extent, associated with current variations in electrojet. In its turn, some technologies are known which may affect electrojet and its characteristics. The method, developed by the authors, is based on a complex comparison of different geophysical fields and allows us to determine the degree of active experiment effect on energy change in ionospheric-magnetospheric relations and to evaluate on this basis the degree of active experiment effect on climate in the ionosphere. Within the framework of RAS Presidium Program Project “Determination of climate-forming characteristic changes on the basis of monitoring of geophysical field variations”, investigations have been carried out, which showed the possibility of ionosphere modification effect on the energy of magnetospheric-ionospheric relations. Evaluation of possible climate changes considering ionospheric-magnetospheric relations has not been previously discussed.

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.
Consumers’ perceptions of energy use and energy savings: A literature review

NASA Astrophysics Data System (ADS)

Lesic, Vedran; Bruine de Bruin, Wändi; Davis, Matthew C.; Krishnamurti, Tamar; Azevedo, Inês M. L.

2018-03-01

Background. Policy makers and program managers need to better understand consumers’ perceptions of their energy use and savings to design effective strategies for promoting energy savings. Methods. We reviewed 14 studies from the emerging interdisciplinary literature examining consumers’ perceptions electricity use by specific appliances, and potential savings. Results. We find that: (1) electricity use is often overestimated for low-energy consuming appliances, and underestimated for high-energy consuming appliances; (2) curtailment strategies are typically preferred over energy efficiency strategies; (3) consumers lack information about how much electricity can be saved through specific strategies; (4) consumers use heuristics for assessing the electricity use of specific appliances, with some indication that more accurate judgments are made among consumers with higher numeracy and stronger pro-environmental attitudes. However, design differences between studies, such as variations in reference points, reporting units and assessed time periods, may affect consumers’ reported perceptions. Moreover, studies differ with regard to whether accuracy of perceptions was evaluated through comparisons with general estimates of actual use, self-reported use, household-level meter readings, or real-time smart meter readings. Conclusion. Although emerging findings are promising, systematic variations in the measurement of perceived and actual electricity use are potential cause for concern. We propose avenues for future research, so as to better understand, and possibly inform, consumers’ perceptions of their electricity use. Ultimately, this literature will have implications for the design of effective electricity feedback for consumers, and related policies.
Quantitative Mapping of Reflected and Emitted Energy Patterns Over a City

NASA Technical Reports Server (NTRS)

Luvall, J.; Rickman, D.; Quattrochi, D.; Estes, M.; Arnold, James E. (Technical Monitor)

2002-01-01

There are major variations in energy flux within and across the region of a large city. These variations have impacts in disparate areas, such as human health, environmental monitoring and mitigation, and energy consumption. Knowledge of the variations also has utility to urban and regional planners, and climate modelers. The authors have developed a system which permits robust measurement of both the magnitude of the energy flux variation and the absolute value of energy flux over regions of the size of large cites. The technique uses properly acquired and processed multispectral imagery with bands in the visible, near-IR and thermal portions of the electromagnetic spectrum. With proper knowledge of the atmosphere and geometries of acquisition it is possible to compute the energy budget for individual pixels. The reality of this technique is demonstrated using data acquired over Salt Lake City, Utah. The deficiencies in the results emphasize the critical nature of various design and engineering features usually ignored in airborne and satellite imaging systems.
Estimating nonrigid motion from inconsistent intensity with robust shape features.

PubMed

Liu, Wenyang; Ruan, Dan

2013-12-01

To develop a nonrigid motion estimation method that is robust to heterogeneous intensity inconsistencies amongst the image pairs or image sequence. Intensity and contrast variations, as in dynamic contrast enhanced magnetic resonance imaging, present a considerable challenge to registration methods based on general discrepancy metrics. In this study, the authors propose and validate a novel method that is robust to such variations by utilizing shape features. The geometry of interest (GOI) is represented with a flexible zero level set, segmented via well-behaved regularized optimization. The optimization energy drives the zero level set to high image gradient regions, and regularizes it with area and curvature priors. The resulting shape exhibits high consistency even in the presence of intensity or contrast variations. Subsequently, a multiscale nonrigid registration is performed to seek a regular deformation field that minimizes shape discrepancy in the vicinity of GOIs. To establish the working principle, realistic 2D and 3D images were subject to simulated nonrigid motion and synthetic intensity variations, so as to enable quantitative evaluation of registration performance. The proposed method was benchmarked against three alternative registration approaches, specifically, optical flow, B-spline based mutual information, and multimodality demons. When intensity consistency was satisfied, all methods had comparable registration accuracy for the GOIs. When intensities among registration pairs were inconsistent, however, the proposed method yielded pronounced improvement in registration accuracy, with an approximate fivefold reduction in mean absolute error (MAE = 2.25 mm, SD = 0.98 mm), compared to optical flow (MAE = 9.23 mm, SD = 5.36 mm), B-spline based mutual information (MAE = 9.57 mm, SD = 8.74 mm) and mutimodality demons (MAE = 10.07 mm, SD = 4.03 mm). Applying the proposed method on a real MR image sequence also provided qualitatively appealing results, demonstrating good feasibility and applicability of the proposed method. The authors have developed a novel method to estimate the nonrigid motion of GOIs in the presence of spatial intensity and contrast variations, taking advantage of robust shape features. Quantitative analysis and qualitative evaluation demonstrated good promise of the proposed method. Further clinical assessment and validation is being performed.
The cubic-quintic-septic complex Ginzburg-Landau equation formulation of optical pulse propagation in 3D doped Kerr media with higher-order dispersions

NASA Astrophysics Data System (ADS)

Djoko, Martin; Kofane, T. C.

2018-06-01

We investigate the propagation characteristics and stabilization of generalized-Gaussian pulse in highly nonlinear homogeneous media with higher-order dispersion terms. The optical pulse propagation has been modeled by the higher-order (3+1)-dimensional cubic-quintic-septic complex Ginzburg-Landau [(3+1)D CQS-CGL] equation. We have used the variational method to find a set of differential equations characterizing the variation of the pulse parameters in fiber optic-links. The variational equations we obtained have been integrated numerically by the means of the fourth-order Runge-Kutta (RK4) method, which also allows us to investigate the evolution of the generalized-Gaussian beam and the pulse evolution along an optical doped fiber. Then, we have solved the original nonlinear (3+1)D CQS-CGL equation with the split-step Fourier method (SSFM), and compare the results with those obtained, using the variational approach. A good agreement between analytical and numerical methods is observed. The evolution of the generalized-Gaussian beam has shown oscillatory propagation, and bell-shaped dissipative optical bullets have been obtained under certain parameter values in both anomalous and normal chromatic dispersion regimes. Using the natural control parameter of the solution as it evolves, named the total energy Q, our numerical simulations reveal the existence of 3D stable vortex dissipative light bullets, 3D stable spatiotemporal optical soliton, stationary and pulsating optical bullets, depending on the used initial input condition (symmetric or elliptic).
Method for fabricating reticles for EUV lithography without the use of a patterned absorber

DOEpatents

Stearns, Daniel G [Los Altos, CA; Sweeney, Donald W [San Ramon, CA; Mirkarimi, Paul B [Sunol, CA

2003-10-21

Absorber material used in conventional EUVL reticles is eliminated by introducing a direct modulation in the complex-valued reflectance of the multilayer. A spatially localized energy source such as a focused electron or ion beam directly writes a reticle pattern onto the reflective multilayer coating. Interdiffusion is activated within the film by an energy source that causes the multilayer period to contract in the exposed regions. The contraction is accurately determined by the energy dose. A controllable variation in the phase and amplitude of the reflected field in the reticle plane is produced by the spatial modulation of the multilayer period. This method for patterning an EUVL reticle has the advantages of (1) avoiding the process steps associated with depositing and patterning an absorber layer and (2) providing control of the phase and amplitude of the reflected field with high spatial resolution.
Bandgap profiling in CIGS solar cells via valence electron energy-loss spectroscopy

NASA Astrophysics Data System (ADS)

Deitz, Julia I.; Karki, Shankar; Marsillac, Sylvain X.; Grassman, Tyler J.; McComb, David W.

2018-03-01

A robust, reproducible method for the extraction of relative bandgap trends from scanning transmission electron microscopy (STEM) based electron energy-loss spectroscopy (EELS) is described. The effectiveness of the approach is demonstrated by profiling the bandgap through a CuIn1-xGaxSe2 solar cell that possesses intentional Ga/(In + Ga) composition variation. The EELS-determined bandgap profile is compared to the nominal profile calculated from compositional data collected via STEM-based energy dispersive X-ray spectroscopy. The EELS based profile is found to closely track the calculated bandgap trends, with only a small, fixed offset difference. This method, which is particularly advantageous for relatively narrow bandgap materials and/or STEM systems with modest resolution capabilities (i.e., >100 meV), compromises absolute accuracy to provide a straightforward route for the correlation of local electronic structure trends with nanoscale chemical and physical structure/microstructure within semiconductor materials and devices.
Detection of pathogenic gram negative bacteria using infrared thermography

NASA Astrophysics Data System (ADS)

Lahiri, B. B.; Divya, M. P.; Bagavathiappan, S.; Thomas, Sabu; Philip, John

2012-11-01

Detection of viable bacteria is of prime importance in all fields of microbiology and biotechnology. Conventional methods of enumerating bacteria are often time consuming and labor-intensive. All living organisms generate heat due to metabolic activities and hence, measurement of heat energy is a viable tool for detection and quantification of bacteria. In this article, we employ a non-contact and real time method - infrared thermography (IRT) for measurement of temperature variations in four clinically significant gram negative pathogenic bacteria, viz. Vibrio cholerae, Vibrio mimicus, Proteus mirabilis and Pseudomonas aeruginosa. We observe that, the energy content, defined as the ratio of heat generated by bacterial metabolic activities to the heat lost from the liquid medium to the surrounding, vary linearly with the bacterial concentration in all the four pathogenic bacteria. The amount of energy content observed in different species is attributed to their metabolisms and morphologies that affect the convection velocity and hence heat transport in the medium.
Minimum energy control for a two-compartment neuron to extracellular electric fields

NASA Astrophysics Data System (ADS)

Yi, Guo-Sheng; Wang, Jiang; Li, Hui-Yan; Wei, Xi-Le; Deng, Bin

2016-11-01

The energy optimization of extracellular electric field (EF) stimulus for a neuron is considered in this paper. We employ the optimal control theory to design a low energy EF input for a reduced two-compartment model. It works by driving the neuron to closely track a prescriptive spike train. A cost function is introduced to balance the contradictory objectives, i.e., tracking errors and EF stimulus energy. By using the calculus of variations, we transform the minimization of cost function to a six-dimensional two-point boundary value problem (BVP). Through solving the obtained BVP in the cases of three fundamental bifurcations, it is shown that the control method is able to provide an optimal EF stimulus of reduced energy for the neuron to effectively track a prescriptive spike train. Further, the feasibility of the adopted method is interpreted from the point of view of the biophysical basis of spike initiation. These investigations are conducive to designing stimulating dose for extracellular neural stimulation, which are also helpful to interpret the effects of extracellular field on neural activity.
Heart energy signature spectrogram for cardiovascular diagnosis

PubMed Central

Kudriavtsev, Vladimir; Polyshchuk, Vladimir; Roy, Douglas L

2007-01-01

A new method and application is proposed to characterize intensity and pitch of human heart sounds and murmurs. Using recorded heart sounds from the library of one of the authors, a visual map of heart sound energy was established. Both normal and abnormal heart sound recordings were studied. Representation is based on Wigner-Ville joint time-frequency transformations. The proposed methodology separates acoustic contributions of cardiac events simultaneously in pitch, time and energy. The resolution accuracy is superior to any other existing spectrogram method. The characteristic energy signature of the innocent heart murmur in a child with the S3 sound is presented. It allows clear detection of S1, S2 and S3 sounds, S2 split, systolic murmur, and intensity of these components. The original signal, heart sound power change with time, time-averaged frequency, energy density spectra and instantaneous variations of power and frequency/pitch with time, are presented. These data allow full quantitative characterization of heart sounds and murmurs. High accuracy in both time and pitch resolution is demonstrated. Resulting visual images have self-referencing quality, whereby individual features and their changes become immediately obvious. PMID:17480232
Variational principles for relativistic smoothed particle hydrodynamics

NASA Astrophysics Data System (ADS)

Monaghan, J. J.; Price, D. J.

2001-12-01

In this paper we show how the equations of motion for the smoothed particle hydrodynamics (SPH) method may be derived from a variational principle for both non-relativistic and relativistic motion when there is no dissipation. Because the SPH density is a function of the coordinates the derivation of the equations of motion through variational principles is simpler than in the continuum case where the density is defined through the continuity equation. In particular, the derivation of the general relativistic equations is more direct and simpler than that of Fock. The symmetry properties of the Lagrangian lead immediately to the familiar additive conservation laws of linear and angular momentum and energy. In addition, we show that there is an approximately conserved quantity which, in the continuum limit, is the circulation.
On Chaotic Behavior of Temperature Distribution in a Heat Exchanger

NASA Astrophysics Data System (ADS)

Bagyalakshmi, Morachan; Gangadharan, Saisundarakrishnan; Ganesh, Madhu

The objective of this paper is to introduce the notion of fractional derivatives in the energy equations and to study the chaotic nature of the temperature distribution in a heat exchanger with variation of temperature dependent transport properties. The governing fractional partial differential equations are transformed to a set of recurrence relations using fractional differential transform method and solved using inverse transform. The approximate analytical solution obtained by the proposed method has good agreement with the existing results.
Nonlinear pyroelectric energy harvesting from relaxor single crystals.

PubMed

Khodayari, Akram; Pruvost, Sebastien; Sebald, Gael; Guyomar, Daniel; Mohammadi, Saber

2009-04-01

Energy harvesting from temperature variations in a Pb(Zn(1/3)Nb(2/3))(0.955)Ti(0.045)O(3) single crystal was studied and evaluated using the Ericsson thermodynamic cycle. The efficiency of this cycle related to Carnot cycle is 100 times higher than direct pyroelectric energy harvesting, and it can be as high as 5.5% for a 10 degrees C temperature variation and 2 kV/mm electric field. The amount of harvested energy for a 60 degrees C temperature variation and 2 kV/mm electric field is 242.7 mJ x cm(-3). The influence of ferroelectric phase transitions on the energy harvesting performance is discussed and illustrated with experimental results.
High-Order Model and Dynamic Filtering for Frame Rate Up-Conversion.

PubMed

Bao, Wenbo; Zhang, Xiaoyun; Chen, Li; Ding, Lianghui; Gao, Zhiyong

2018-08-01

This paper proposes a novel frame rate up-conversion method through high-order model and dynamic filtering (HOMDF) for video pixels. Unlike the constant brightness and linear motion assumptions in traditional methods, the intensity and position of the video pixels are both modeled with high-order polynomials in terms of time. Then, the key problem of our method is to estimate the polynomial coefficients that represent the pixel's intensity variation, velocity, and acceleration. We propose to solve it with two energy objectives: one minimizes the auto-regressive prediction error of intensity variation by its past samples, and the other minimizes video frame's reconstruction error along the motion trajectory. To efficiently address the optimization problem for these coefficients, we propose the dynamic filtering solution inspired by video's temporal coherence. The optimal estimation of these coefficients is reformulated into a dynamic fusion of the prior estimate from pixel's temporal predecessor and the maximum likelihood estimate from current new observation. Finally, frame rate up-conversion is implemented using motion-compensated interpolation by pixel-wise intensity variation and motion trajectory. Benefited from the advanced model and dynamic filtering, the interpolated frame has much better visual quality. Extensive experiments on the natural and synthesized videos demonstrate the superiority of HOMDF over the state-of-the-art methods in both subjective and objective comparisons.
Communication: Free-energy analysis of hydration effect on protein with explicit solvent: Equilibrium fluctuation of cytochrome c

NASA Astrophysics Data System (ADS)

Karino, Yasuhito; Matubayasi, Nobuyuki

2011-01-01

The relationship between the protein conformation and the hydration effect is investigated for the equilibrium fluctuation of cytochrome c. To elucidate the hydration effect with explicit solvent, the solvation free energy of the protein immersed in water was calculated using the molecular dynamics simulation coupled with the method of energy representation. The variations of the protein intramolecular energy and the solvation free energy are found to compensate each other in the course of equilibrium structural fluctuation. The roles of the attractive and repulsive components in the protein-water interaction are further examined for the solvation free energy. The attractive component represented as the average sum of protein-water interaction energy is dominated by the electrostatic effect and is correlated to the solvation free energy through the linear-response-type relationship. No correlation with the (total) solvation free energy is seen, on the other hand, for the repulsive component expressed as the excluded-volume effect.
Combining symmetry breaking and restoration with configuration interaction: A highly accurate many-body scheme applied to the pairing Hamiltonian

NASA Astrophysics Data System (ADS)

Ripoche, J.; Lacroix, D.; Gambacurta, D.; Ebran, J.-P.; Duguet, T.

2017-01-01

Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei. In their best current level of implementation, their accuracy is of the order of a few percent error on the ground-state correlation energy. Recently implemented variants of these methods are operating a breakthrough in the description of medium-mass open-shell nuclei at a polynomial computational cost while putting state-of-the-art models of internucleon interactions to the test. Purpose: As progress in the design of internucleon interactions is made, and as questions one wishes to answer are refined in connection with increasingly available experimental data, further efforts must be made to tailor many-body methods that can reach an even higher precision for an even larger number of observable quantum states or nuclei. The objective of the present work is to contribute to such a quest by designing and testing a new many-body scheme. Methods: We formulate a truncated configuration-interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N -body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two- and four-quasiparticle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1 ) symmetry is optimized in the presence of the projected two- and four-quasiparticle excitations. This constitutes an extension of the so-called restricted variation after projection method in use within the frame of multireference energy density functional calculations. The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduces exact results for N =2 and N =4 . For N =(8 ,16 ,20 ) , the error in the ground-state correlation energy is less than (0.006%, 0.1%, 0.15%) across the entire range of internucleon coupling defining the pairing Hamiltonian and driving the normal-to-superfluid quantum phase transition. The presently proposed method offers the advantage of automatic access to the low-lying spectroscopy, which it does with high accuracy. Conclusions: The numerical cost of the newly designed variational method is polynomial (N6) in system size. This method achieves unprecedented accuracy for the ground-state correlation energy, effective pairing gap, and one-body entropy as well as for the excitation energy of low-lying states of the attractive pairing Hamiltonian. This constitutes a sufficiently strong motivation to envision its application to realistic nuclear Hamiltonians in view of providing a complementary, accurate, and versatile ab initio description of mid-mass open-shell nuclei in the future.
Applicability of LET to single events in microelectronic structures

NASA Astrophysics Data System (ADS)

Xapsos, Michael A.

1992-12-01

LET is often used as a single parameter to determine the energy deposited in a microelectronic structure by a single event. The accuracy of this assumption is examined for ranges of ion energies and volumes of silicon appropriate for modern microelectronics. It is shown to be accurate only under very restricted conditions. Significant differences arise because (1) LET is related to energy lost by the ion, not energy deposited in the volume; and (2) LET is an average value and does not account for statistical variations in energy deposition. Criteria are suggested for determining when factors other than LET should be considered, and new analytical approaches are presented to account for them. One implication of these results is that improvements can be made in space upset rate predictions by incorporating the new methods into currently used codes such as CREME and CRUP.
The Varied Impacts of Energy Storage and Photovoltaics on Fossil Fuel Emissions

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

Studarus, Karen E.; Thayer, Brandon L.; Barrett, Emily L.

The emissions consequences of smart grid technologies can be significant but are not always intuitive. This is particularly true in the implementation of energy storage (ES) to enable the installation of solar photovoltaic (PV) systems. Using the web calculator at https://eqt.pnnl.gov and prototypical distribution feeders, this paper explores the COmore » $${_2}$$, SO$${_2}$$ and NO$${_x}$$ impacts of ES deployed with solar PV, where the energy storage system is operated to minimize load variation. Five regions of the country were explored using 15 prototypical distribution feeders and 2015 historical data. Impacts vary in direction, magnitude, and trend, and require a context-dependent screening method for faithful representation.« less
Modeling and simulation of Charpy impact test of maraging steel 300 using Abaqus

NASA Astrophysics Data System (ADS)

Madhusudhan, D.; Chand, Suresh; Ganesh, S.; Saibhargavi, U.

2018-03-01

This work emphasizes the modeling and simulation of Charpy impact test to evaluate fracture energy at different pendulum velocities of armor maraging steel 300 using ABAQUS. To evaluate the fracture energy, V-notch specimen is fractured using the Johnson and Cook Damage model. The Charpy impact tests are of great importance related to fracture properties of steels. The objective of this work is to present absorbed energy variation at pendulum velocities of 5 m/sec, 6 m/sec, 7 m/sec and 9 m/sec in addition to stress distribution at v-notch. Finite Element Method of modeling for three dimensional specimens is used for simulation in commercial software of ABAQUS.
Domain wall suppression in trapped mixtures of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Pepe, Francesco V.; Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio

2012-08-01

The ground-state energy of a binary mixture of Bose-Einstein condensates can be estimated for large atomic samples by making use of suitably regularized Thomas-Fermi density profiles. By exploiting a variational method on the trial densities the energy can be computed by explicitly taking into account the normalization condition. This yields analytical results and provides the basis for further improvement of the approximation. As a case study, we consider a binary mixture of 87Rb atoms in two different hyperfine states in a double-well potential and discuss the energy crossing between density profiles with different numbers of domain walls, as the number of particles and the interspecies interaction vary.

Solution softening in magnesium alloys: the effect of solid solutions on the dislocation core structure and nonbasal slip.

PubMed

Tsuru, T; Udagawa, Y; Yamaguchi, M; Itakura, M; Kaburaki, H; Kaji, Y

2013-01-16

There is a pressing need to improve the ductility of magnesium alloys so that they can be applied as lightweight structural materials. In this study, a mechanism for enhancing the ductility of magnesium alloys has been pursued using the atomistic method. The generalized stacking fault (GSF) energies for basal and prismatic planes in magnesium were calculated by using density functional theory, and the effect of the GSF energy on the dislocation core structures was examined using a semidiscrete variational Peierls-Nabarro model. Yttrium was found to have an anomalous influence on the solution softening owing to a reduction in the GSF energy gradient.
Temperature Effects of Electric Field on the First Excited State of Strong Coupling Polaron in a CsI Quantum Pseudodot

NASA Astrophysics Data System (ADS)

Sun, Yong; Ding, Zhao-Hua; Xiao, Jing-Lin

2017-03-01

Employing variational method of Pekar type (VMPT), this paper investigates the first-excited state energy (FESE), excitation energy and transition frequency of the strongly-coupled polaron in the CsI quantum pseudodot (QPD) with electric field. The temperature effects on the strong-coupling polaron in electric field are calculated by using the quantum statistical theory (QST). The results from the present investigation show that the FESE, excitation energy and transition frequency increase (decrease) firstly and then at lower (higher) temperature regions. They are decreasing functions of the electric field strength. Supported by the National Natural Science Foundation of China under Grant No. 11464033
"Martinizing" the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins.

PubMed

Ricci, Clarisse G; Li, Bo; Cheng, Li-Tien; Dzubiella, Joachim; McCammon, J Andrew

2017-07-13

Solvation is a fundamental driving force in many biological processes including biomolecular recognition and self-assembly, not to mention protein folding, dynamics, and function. The variational implicit solvent method (VISM) is a theoretical tool currently developed and optimized to estimate solvation free energies for systems of very complex topology, such as biomolecules. VISM's theoretical framework makes it unique because it couples hydrophobic, van der Waals, and electrostatic interactions as a functional of the solvation interface. By minimizing this functional, VISM produces the solvation interface as an output of the theory. In this work, we push VISM to larger scale applications by combining it with coarse-grained solute Hamiltonians adapted from the MARTINI framework, a well-established mesoscale force field for modeling large-scale biomolecule assemblies. We show how MARTINI-VISM ( M VISM) compares with atomistic VISM ( A VISM) for a small set of proteins differing in size, shape, and charge distribution. We also demonstrate M VISM's suitability to study the solvation properties of an interesting encounter complex, barnase-barstar. The promising results suggest that coarse-graining the protein with the MARTINI force field is indeed a valuable step to broaden VISM's and MARTINI's applications in the near future.
Inverse problem and variation method to optimize cascade heat exchange network in central heating system

NASA Astrophysics Data System (ADS)

Zhang, Yin; Wei, Zhiyuan; Zhang, Yinping; Wang, Xin

2017-12-01

Urban heating in northern China accounts for 40% of total building energy usage. In central heating systems, heat is often transferred from heat source to users by the heat network where several heat exchangers are installed at heat source, substations and terminals respectively. For given overall heating capacity and heat source temperature, increasing the terminal fluid temperature is an effective way to improve the thermal performance of such cascade heat exchange network for energy saving. In this paper, the mathematical optimization model of the cascade heat exchange network with three-stage heat exchangers in series is established. Aim at maximizing the cold fluid temperature for given hot fluid temperature and overall heating capacity, the optimal heat exchange area distribution and the medium fluids' flow rates are determined through inverse problem and variation method. The preliminary results show that the heat exchange areas should be distributed equally for each heat exchanger. It also indicates that in order to improve the thermal performance of the whole system, more heat exchange areas should be allocated to the heat exchanger where flow rate difference between two fluids is relatively small. This work is important for guiding the optimization design of practical cascade heating systems.
Dynamic Precursors of Flares in Active Region NOAA 10486

NASA Astrophysics Data System (ADS)

Korsós, M. B.; Gyenge, N.; Baranyi, T.; Ludmány, A.

2015-03-01

Four different methods are applied here to study the precursors of flare activity in the Active Region NOAA 10486. Two approaches track the temporal behaviour of suitably chosen features (one, the weighted hori- zontal gradient W G M , is the generalized form of the horizontal gradient of the magnetic field, G M ; the other is the sum of the horizontal gradient of the magnetic field, G S , for all sunspot pairs). W G M is a photospheric indicator, that is a proxy measure of magnetic non-potentiality of a specific area of the active region, i.e., it captures the temporal variation of the weighted horizontal gradient of magnetic flux summed up for the region where opposite magnetic polarities are highly mixed. The third one, referred to as the separateness parameter, S l- f , considers the overall morphology. Further, G S and S l- f are photospheric, newly defined quick-look indicators of the polarity mix of the entire active region. The fourth method is tracking the temporal variation of small X-ray flares, their times of succession and their energies observed by the Reuven Ramaty High Energy Solar Spectroscopic Imager instrument. All approaches yield specific pre-cursory signatures for the imminence of flares.
Cyclic phase change in a cylindrical thermal energy storage capsule

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

Hasan, M.; Mujumdar, A.S.; Weber, M.E.

1983-12-01

This paper is concerned with a practical melting/freezing problem in conjunction with the more realistic case of a cyclic phase change thermal energy storage device. In this model the phase change medium is encapsulated in long cylindrical tubes, the surface temperature of which is allowed to vary sinusoidally with time about the discrete freezing temperature. Initial temperature of the medium is assumed to be constant at a temperature above or below the freezing/melting temperature. Natural convection in the melt is assumed to be negligible and the variations in the depth of freezing and/or melting in each half cycle is ignored.more » Depending on the half-cycle parameters the problem is simplified to either freezing or melting. The governing one-dimensional heat diffusion equations for both phases are solved by the Finite Integral Transform techniques. The kernels for the transformation are the time-dependent eigen functions separately defined for each phases. This extended transform method can accomodate any time-dependent surface temperature variation. The application of the transform generated a series of coupled, nonlinear first order differential equations, which are solved by Runge Kutta-Verner fifth and sixth order method. Dimensionless solutions of temperature variations in both phases, fusion front position and the fraction solidified (or melted) are displayed graphically to aid in practical calculations. For the special case of a constant surface temperature, comparisons are made between the present results and the existing integral and purely numerical results. The results are found to compare favourably. Results for fractional solidification (or melting and interface position are also compared with the simple Conduction Shape Factor method, after allowing for the time-dependent boundary conditions. Once again the results agree reasonably well.« less
Direct optical band gap measurement in polycrystalline semiconductors: A critical look at the Tauc method

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

Dolgonos, Alex; Mason, Thomas O.; Poeppelmeier, Kenneth R., E-mail: krp@northwestern.edu

2016-08-15

The direct optical band gap of semiconductors is traditionally measured by extrapolating the linear region of the square of the absorption curve to the x-axis, and a variation of this method, developed by Tauc, has also been widely used. The application of the Tauc method to crystalline materials is rooted in misconception–and traditional linear extrapolation methods are inappropriate for use on degenerate semiconductors, where the occupation of conduction band energy states cannot be ignored. A new method is proposed for extracting a direct optical band gap from absorption spectra of degenerately-doped bulk semiconductors. This method was applied to pseudo-absorption spectramore » of Sn-doped In{sub 2}O{sub 3} (ITO)—converted from diffuse-reflectance measurements on bulk specimens. The results of this analysis were corroborated by room-temperature photoluminescence excitation measurements, which yielded values of optical band gap and Burstein–Moss shift that are consistent with previous studies on In{sub 2}O{sub 3} single crystals and thin films. - Highlights: • The Tauc method of band gap measurement is re-evaluated for crystalline materials. • Graphical method proposed for extracting optical band gaps from absorption spectra. • The proposed method incorporates an energy broadening term for energy transitions. • Values for ITO were self-consistent between two different measurement methods.« less
Conformational Analysis of Stiff Chiral Polymers with End-Constraints

PubMed Central

Kim, Jin Seob; Chirikjian, Gregory S.

2010-01-01

We present a Lie-group-theoretic method for the kinematic and dynamic analysis of chiral semi-flexible polymers with end constraints. The first is to determine the minimum energy conformations of semi-flexible polymers with end constraints, and the second is to perform normal mode analysis based on the determined minimum energy conformations. In this paper, we use concepts from the theory of Lie groups and principles of variational calculus to model such polymers as inextensible or extensible chiral elastic rods with coupling between twisting and bending stiffnesses, and/or between twisting and extension stiffnesses. This method is general enough to include any stiffness and chirality parameters in the context of elastic filament models with the quadratic elastic potential energy function. As an application of this formulation, the analysis of DNA conformations is discussed. We demonstrate our method with examples of DNA conformations in which topological properties such as writhe, twist, and linking number are calculated from the results of the proposed method. Given these minimum energy conformations, we describe how to perform the normal mode analysis. The results presented here build both on recent experimental work in which DNA mechanical properties have been measured, and theoretical work in which the mechanics of non-chiral elastic rods has been studied. PMID:20198114
Deconstructing Free Energies in the Law of Matching Water Affinities.

PubMed

Shi, Yu; Beck, Thomas

2017-03-09

The law of matching water affinities (LMWA) is explored in classical molecular dynamics simulations of several alkali halide ion pairs, spanning the size range from small kosmotropes to large chaotropes. The ion-ion potentials of mean force (PMFs) are computed using three methods: the local molecular field theory (LMFT), the weighted histogram analysis method (WHAM), and integration of the average force. All three methods produce the same total PMF for a given ion pair. In addition, LMFT-based partitioning into van der Waals and local and far-field electrostatic free energies and assessment of the enthalpic, entropic, and ion-water components yield insights into the origins of the observed free energy profiles in water. The results highlight the importance of local electrostatic interactions in determining the shape of the PMFs, while longer-ranged interactions enhance the overall ion-ion attraction, as expected in a dielectric continuum model. The association equilibrium constants are estimated from the smooth WHAM curves and compared to available experimental conductance data. By examining the variations in the average hydration numbers of ions with ion-ion distance, a correlation of the water structure in the hydration shells with the free energy features is found.
Simulation based optimized beam velocity in additive manufacturing

NASA Astrophysics Data System (ADS)

Vignat, Frédéric; Béraud, Nicolas; Villeneuve, François

2017-08-01

Manufacturing good parts with additive technologies rely on melt pool dimension and temperature and are controlled by manufacturing strategies often decided on machine side. Strategies are built on beam path and variable energy input. Beam path are often a mix of contour and hatching strategies filling the contours at each slice. Energy input depend on beam intensity and speed and is determined from simple thermal models to control melt pool dimensions and temperature and ensure porosity free material. These models take into account variation in thermal environment such as overhanging surfaces or back and forth hatching path. However not all the situations are correctly handled and precision is limited. This paper proposes new method to determine energy input from full built chamber 3D thermal simulation. Using the results of the simulation, energy is modified to keep melt pool temperature in a predetermined range. The paper present first an experimental method to determine the optimal range of temperature. In a second part the method to optimize the beam speed from the simulation results is presented. Finally, the optimized beam path is tested in the EBM machine and built part are compared with part built with ordinary beam path.
Application of a life cycle assessment to compare environmental performance in coal mine tailings management.

PubMed

Adiansyah, Joni Safaat; Haque, Nawshad; Rosano, Michele; Biswas, Wahidul

2017-09-01

This study compares coal mine tailings management strategies using life cycle assessment (LCA) and land-use area metrics methods. Hybrid methods (the Australian indicator set and the ReCiPe method) were used to assess the environmental impacts of tailings management strategies. Several strategies were considered: belt filter press (OPT 1), tailings paste (OPT 2), thickened tailings (OPT 3), and variations of OPT 1 using combinations of technology improvement and renewable energy sources (OPT 1A-D). Electrical energy was found to contribute more than 90% of the environmental impacts. The magnitude of land-use impacts associated with OPT 3 (thickened tailings) were 2.3 and 1.55 times higher than OPT 1 (tailings cake) and OPT 2 (tailings paste) respectively, while OPT 1B (tailings belt filter press with technology improvement and solar energy) and 1D (tailings belt press filter with technology improvement and wind energy) had the lowest ratio of environmental impact to land-use. Further analysis of an economic cost model and reuse opportunities is required to aid decision making on sustainable tailings management and industrial symbiosis. Copyright © 2017 Elsevier Ltd. All rights reserved.
Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol - gasoline predicted by DFT method.

PubMed

Neto, A F G; Lopes, F S; Carvalho, E V; Huda, M N; Neto, A M J C; Machado, N T

2015-10-01

This paper presents a theoretical study using density functional theory to calculate thermodynamics properties of major molecules compounds at gas phase of fuels like gasoline, ethanol, and gasoline-ethanol mixture in thermal equilibrium on temperature range up to 1500 K. We simulated a composition of gasoline mixture with ethanol for a thorough study of thermal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant pressure with respect to temperature in order to study the influence caused by ethanol as an additive to gasoline. We used semi-empirical computational methods as well in order to know the efficiency of other methods to simulate fuels through this methodology. In addition, the ethanol influence through the changes in percentage fractions of chemical energy released in combustion reaction and the variations on thermal properties for autoignition temperatures of fuels was analyzed. We verified how ethanol reduces the chemical energy released by gasoline combustion and how at low temperatures the gas phase fuels in thermal equilibrium have similar thermodynamic behavior. Theoretical results were compared with experimental data, when available, and showed agreement. Graphical Abstract Thermodynamic analysis of fuels in gas phase.
Compact, Energy-Efficient High-Frequency Switched Capacitor Neural Stimulator With Active Charge Balancing.

PubMed

Hsu, Wen-Yang; Schmid, Alexandre

2017-08-01

Safety and energy efficiency are two major concerns for implantable neural stimulators. This paper presents a novel high-frequency, switched capacitor (HFSC) stimulation and active charge balancing scheme, which achieves high energy efficiency and well-controlled stimulation charge in the presence of large electrode impedance variations. Furthermore, the HFSC can be implemented in a compact size without any external component to simultaneously enable multichannel stimulation by deploying multiple stimulators. The theoretical analysis shows significant benefits over the constant-current and voltage-mode stimulation methods. The proposed solution was fabricated using a 0.18 μm high-voltage technology, and occupies only 0.035 mm 2 for a single stimulator. The measurement result shows 50% peak energy efficiency and confirms the effectiveness of active charge balancing to prevent the electrode dissolution.
Neutron production mechanism in a plasma focus.

NASA Technical Reports Server (NTRS)

Lee, J. H.; Shomo, L. P.; Williams, M. D.; Hermansdorfer, H.

1971-01-01

The neutrons emitted by a plasma focus were analyzed by using a time-of-flight method. Flight paths as large as 80 m were used to obtain better than 10% energy resolution. The energy spectrum of neutrons from d-d reactions in the plasma focus shows a sharp onset with average maximum energies of 2.8 and 3.2 MeV in the radial and the axial directions, respectively. The average half-width of the energy spectrum was 270 keV with a shot-to-shot variation between 150 and 400 keV. Simultaneous measurements in the axial and radial directions showed no appreciable difference in the half-widths and thus indicated randomly oriented ion velocities in the plasma. A converging ion model is described which is found to be in agreement with the measured quantities.
Application of Hermitian time-dependent coupled-cluster response Ansätze of second order to excitation energies and frequency-dependent dipole polarizabilities

NASA Astrophysics Data System (ADS)

Wälz, Gero; Kats, Daniel; Usvyat, Denis; Korona, Tatiana; Schütz, Martin

2012-11-01

Linear-response methods, based on the time-dependent variational coupled-cluster or the unitary coupled-cluster model, and truncated at the second order according to the Møller-Plesset partitioning, i.e., the TD-VCC[2] and TD-UCC[2] linear-response methods, are presented and compared. For both of these methods a Hermitian eigenvalue problem has to be solved to obtain excitation energies and state eigenvectors. The excitation energies thus are guaranteed always to be real valued, and the eigenvectors are mutually orthogonal, in contrast to response theories based on “traditional” coupled-cluster models. It turned out that the TD-UCC[2] working equations for excitation energies and polarizabilities are equivalent to those of the second-order algebraic diagrammatic construction scheme ADC(2). Numerical tests are carried out by calculating TD-VCC[2] and TD-UCC[2] excitation energies and frequency-dependent dipole polarizabilities for several test systems and by comparing them to the corresponding values obtained from other second- and higher-order methods. It turns out that the TD-VCC[2] polarizabilities in the frequency regions away from the poles are of a similar accuracy as for other second-order methods, as expected from the perturbative analysis of the TD-VCC[2] polarizability expression. On the other hand, the TD-VCC[2] excitation energies are systematically too low relative to other second-order methods (including TD-UCC[2]). On the basis of these results and an analysis presented in this work, we conjecture that the perturbative expansion of the Jacobian converges more slowly for the TD-VCC formalism than for TD-UCC or for response theories based on traditional coupled-cluster models.
Continuous time wavelet entropy of auditory evoked potentials.

PubMed

Cek, M Emre; Ozgoren, Murat; Savaci, F Acar

2010-01-01

In this paper, the continuous time wavelet entropy (CTWE) of auditory evoked potentials (AEP) has been characterized by evaluating the relative wavelet energies (RWE) in specified EEG frequency bands. Thus, the rapid variations of CTWE due to the auditory stimulation could be detected in post-stimulus time interval. This approach removes the probability of missing the information hidden in short time intervals. The discrete time and continuous time wavelet based wavelet entropy variations were compared on non-target and target AEP data. It was observed that CTWE can also be an alternative method to analyze entropy as a function of time. 2009 Elsevier Ltd. All rights reserved.
UK-5 Van Allen belt radiation exposure: A special study to determine the trapped particle intensities on the UK-5 satellite with spatial mapping of the ambient flux environment

NASA Technical Reports Server (NTRS)

Stassinopoulos, E. G.

1972-01-01

Vehicle encountered electron and proton fluxes were calculated for a set of nominal UK-5 trajectories with new computational methods and new electron environment models. Temporal variations in the electron data were considered and partially accounted for. Field strength calculations were performed with an extrapolated model on the basis of linear secular variation predictions. Tabular maps for selected electron and proton energies were constructed as functions of latitude and longitude for specified altitudes. Orbital flux integration results are presented in graphical and tabular form; they are analyzed, explained, and discussed.
Nondestructive evaluation of nuclear-grade graphite

NASA Astrophysics Data System (ADS)

Kunerth, D. C.; McJunkin, T. R.

2012-05-01

The material of choice for the core of the high-temperature gas-cooled reactors being developed by the U.S. Department of Energy's Next Generation Nuclear Plant Program is graphite. Graphite is a composite material whose properties are highly dependent on the base material and manufacturing methods. In addition to the material variations intrinsic to the manufacturing process, graphite will also undergo changes in material properties resulting from radiation damage and possible oxidation within the reactor. Idaho National Laboratory is presently evaluating the viability of conventional nondestructive evaluation techniques to characterize the material variations inherent to manufacturing and in-service degradation. Approaches of interest include x-ray radiography, eddy currents, and ultrasonics.
Effect of annealing on optical properties and structure of the vanadium dioxide thin films

NASA Astrophysics Data System (ADS)

Zhu, Huiqun; Li, Yi; Li, Yuming; Huang, Yize; Tong, Guoxiang; Fang, Baoying; Zheng, Qiuxin; Li, Liu; Shen, Yujian

2012-10-01

VO2 thin films were prepared on soda-lime glass substrates by DC magnetron sputtering at room temperature using vanadium target and post annealing in air. X-ray diffraction and FTIR spectroscopy analyses showed that the films obtained at the optimized parameters have high VO2 (011) orientation. Both low temperature deposition and post annealing method were beneficial to grow the nano-films with pure VO2 phase-structure and composition. Metalinsulator transition properties of the VO2 films in terms of infrared transmittance, transmittance variation and film thickness were investigated under varying annealing temperature. Results showed that infrared transmittance variation and transition temperature of the nano-films were significantly improved and reduced respectively. Therefore, this study was able to develop practical low-cost preparation methods for high-performance intelligent energy-saving thin films.
Study of Catalyst Variation Effect in Glycerol Conversion Process to Hydrogen Gas by Steam Reforming

NASA Astrophysics Data System (ADS)

Widayat; Hartono, R.; Elizabeth, E.; Annisa, A. N.

2018-04-01

Along with the economic development, needs of energy being increase too. Hydrogen as alternative energy has many usages. Besides that, hydrogen is one source of energy that is a clean fuel, but process production of hydrogen from natural gas as a raw material has been used for a long time. Therefore, there is need new invention to produce hydrogen from the others raw material. Glycerol, a byproduct of biodiesel production, is a compound which can be used as a raw material for hydrogen production. By using glycerol as a raw material of hydrogen production, we can get added value of glycerol as well as an energy source solution. The process production of hydrogen by steam reforming is a thermochemical process with efficiency 70%. This process needs contribution of catalyst to improve its efficiency and selectivity of the process. In this study will be examined the effect variation of catalyst for glycerol conversion process to hydrogen by steam reforming. The method for catalyst preparation was variation of catalyst impregnation composition, catalyst calcined with difference concentration of hydrochloric acid and calcined with difference hydrochloric acid ratio. After that, all of catalyst which have been prepared, used for steam reforming process for hydrogen production from glycerol as a raw material. From the study, the highest yield of hydrogen gas showed in the process production by natural zeolite catalyst with 1:15 Hydrochloric acid ratio was 42.28%. Hydrogen yield for 2M calcined natural zeolite catalyst was 38.37%, for ZSM-5 catalyst was 15.83%, for 0.5M calcined natural zeolite was 13.09% and for ultrasonic natural zeolite was 11.43%. The lowest yield of hydrogen gas showed in catalyst 2Zn/ZSM-5 with 11.22%. This result showed that hydrogen yield product was affected by catalyst variation because of the catalyst has difference characteristic and difference catalytic activity after the catalyst preparation process.

Improving Pyroelectric Energy Harvesting Using a Sandblast Etching Technique

PubMed Central

Hsiao, Chun-Ching; Siao, An-Shen

2013-01-01

Large amounts of low-grade heat are emitted by various industries and exhausted into the environment. This heat energy can be used as a free source for pyroelectric power generation. A three-dimensional pattern helps to improve the temperature variation rates in pyroelectric elements by means of lateral temperature gradients induced on the sidewalls of the responsive elements. A novel method using sandblast etching is successfully applied in fabricating the complex pattern of a vortex-like electrode. Both experiment and simulation show that the proposed design of the vortex-like electrode improved the electrical output of the pyroelectric cells and enhanced the efficiency of pyroelectric harvesting converters. A three-dimensional finite element model is generated by commercial software for solving the transient temperature fields and exploring the temperature variation rate in the PZT pyroelectric cells with various designs. The vortex-like type has a larger temperature variation rate than the fully covered type, by about 53.9%.The measured electrical output of the vortex-like electrode exhibits an obvious increase in the generated charge and the measured current, as compared to the fully covered electrode, by of about 47.1% and 53.1%, respectively. PMID:24025557
SU-F-T-68: Characterizes of Microdetectors in Electron Beam Dosimetry

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

Das, I; Andersen, A; Akino, Y

Purpose: Electron beam dosimetry requires high resolution data due to finite range that can be accomplished with small volume detectors. The small-field used in advance technologies in photon beam has created a market for microdetectors, however characteristics are significantly variable in photon beams and relatively unknown in electron beam that is investigated in this study. Methods: Among nearly 2 dozen microdetectors that have been investigated in small fields of photon beam, two popular detectors (microDiamond 60019 (PTW)) and W1 plastic scintillator detector (Standard Imaging)) that are tissue equivalent and have very small sensitive volume are selected. Electron beams from Varianmore » linear accelerators were used to investigate dose linearity dose rate dependence, energy dependence, depth dose and profiles in a reference condition in a water phantom. For W1 that has its own Supermax electrometer point by point measurements were performed. For microDiamond, a PTW-scanning tank was used for both scanning and point dose measurements. Results: W1 detector showed excellent dose linearity (r{sup 2} =1.0) from 5–500 MU either with variation of dose rate or beam energy. Similar findings were also observed for microdiamond with r{sup 2}=1.0. Percent variations in dose/MU for W1 and microDiamond were 0.2–1.1% and 0.4–1.2%, respectively among dose rate and beam energy. This variation was random for microDiamond, whereas it decreased with beam energy and dose rate for W1. The depth dose and profiles were within ±1 mm for both detectors. Both detectors did not show any energy dependence in electron beams. Conclusion: Both microDiamond and W1 detectors provided superior characteristics of beam parameters in electron beam including dose, dose rate linearity and energy independence. Both can be used in electron beam except W1 require point by point measurements and microdiamond requires 1500 MU for initial quenching.« less
Incipient fault feature extraction of rolling bearings based on the MVMD and Teager energy operator.

PubMed

Ma, Jun; Wu, Jiande; Wang, Xiaodong

2018-06-04

Aiming at the problems that the incipient fault of rolling bearings is difficult to recognize and the number of intrinsic mode functions (IMFs) decomposed by variational mode decomposition (VMD) must be set in advance and can not be adaptively selected, taking full advantages of the adaptive segmentation of scale spectrum and Teager energy operator (TEO) demodulation, a new method for early fault feature extraction of rolling bearings based on the modified VMD and Teager energy operator (MVMD-TEO) is proposed. Firstly, the vibration signal of rolling bearings is analyzed by adaptive scale space spectrum segmentation to obtain the spectrum segmentation support boundary, and then the number K of IMFs decomposed by VMD is adaptively determined. Secondly, the original vibration signal is adaptively decomposed into K IMFs, and the effective IMF components are extracted based on the correlation coefficient criterion. Finally, the Teager energy spectrum of the reconstructed signal of the effective IMF components is calculated by the TEO, and then the early fault features of rolling bearings are extracted to realize the fault identification and location. Comparative experiments of the proposed method and the existing fault feature extraction method based on Local Mean Decomposition and Teager energy operator (LMD-TEO) have been implemented using experimental data-sets and a measured data-set. The results of comparative experiments in three application cases show that the presented method can achieve a fairly or slightly better performance than LMD-TEO method, and the validity and feasibility of the proposed method are proved. Copyright © 2018. Published by Elsevier Ltd.
The Sun: Source of the Earth's Energy

NASA Technical Reports Server (NTRS)

Thompson, Barbara J.; Fisher, Richard R. (Technical Monitor)

2001-01-01

The Sun is the primary source of the Earth's energy. However, due to the complexity in the way the energy affects Earth, the various solar sources of the energy, and the variation exhibited by the Sun it is difficult to understand and predict the Earth's response to solar drivers. In addition to visible light the radiant energy of the Sun can exhibit variation in nearly all wavelengths, which can vary over nearly all timescales. Depending on the wavelength of the incident radiation the light can deposit energy in a wide variety or locations and drive processes from below Earth's surface to interplanetary space. Other sources of energy impacting Earth include energetic particles, magnetic fields, and mass and flow variations in the solar wind. Many of these variable energetic processes cannot be coupled and recent results continue to demonstrate that the complex dynamics of the Sun can have a great range of measurable impacts on Earth.
A finite element method to compute three-dimensional equilibrium configurations of fluid membranes: Optimal parameterization, variational formulation and applications

NASA Astrophysics Data System (ADS)

Rangarajan, Ramsharan; Gao, Huajian

2015-09-01

We introduce a finite element method to compute equilibrium configurations of fluid membranes, identified as stationary points of a curvature-dependent bending energy functional under certain geometric constraints. The reparameterization symmetries in the problem pose a challenge in designing parametric finite element methods, and existing methods commonly resort to Lagrange multipliers or penalty parameters. In contrast, we exploit these symmetries by representing solution surfaces as normal offsets of given reference surfaces and entirely bypass the need for artificial constraints. We then resort to a Galerkin finite element method to compute discrete C1 approximations of the normal offset coordinate. The variational framework presented is suitable for computing deformations of three-dimensional membranes subject to a broad range of external interactions. We provide a systematic algorithm for computing large deformations, wherein solutions at subsequent load steps are identified as perturbations of previously computed ones. We discuss the numerical implementation of the method in detail and demonstrate its optimal convergence properties using examples. We discuss applications of the method to studying adhesive interactions of fluid membranes with rigid substrates and to investigate the influence of membrane tension in tether formation.
Galerkin method for unsplit 3-D Dirac equation using atomically/kinetically balanced B-spline basis

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

Fillion-Gourdeau, F., E-mail: filliong@CRM.UMontreal.ca; Centre de Recherches Mathématiques, Université de Montréal, Montréal, H3T 1J4; Lorin, E., E-mail: elorin@math.carleton.ca

2016-02-15

A Galerkin method is developed to solve the time-dependent Dirac equation in prolate spheroidal coordinates for an electron–molecular two-center system. The initial state is evaluated from a variational principle using a kinetic/atomic balanced basis, which allows for an efficient and accurate determination of the Dirac spectrum and eigenfunctions. B-spline basis functions are used to obtain high accuracy. This numerical method is used to compute the energy spectrum of the two-center problem and then the evolution of eigenstate wavefunctions in an external electromagnetic field.
Applying Boundary Conditions Using a Time-Dependent Lagrangian for Modeling Laser-Plasma Interactions

NASA Astrophysics Data System (ADS)

Reyes, Jonathan; Shadwick, B. A.

2016-10-01

Modeling the evolution of a short, intense laser pulse propagating through an underdense plasma is of particular interest in the physics of laser-plasma interactions. Numerical models are typically created by first discretizing the equations of motion and then imposing boundary conditions. Using the variational principle of Chen and Sudan, we spatially discretize the Lagrangian density to obtain discrete equations of motion and a discrete energy conservation law which is exactly satisfied regardless of the spatial grid resolution. Modifying the derived equations of motion (e.g., enforcing boundary conditions) generally ruins energy conservation. However, time-dependent terms can be added to the Lagrangian which force the equations of motion to have the desired boundary conditions. Although some foresight is needed to choose these time-dependent terms, this approach provides a mechanism for energy to exit the closed system while allowing the conservation law to account for the loss. An appropriate time discretization scheme is selected based on stability analysis and resolution requirements. We present results using this variational approach in a co-moving coordinate system and compare such results to those using traditional second-order methods. This work was supported by the U. S. Department of Energy under Contract No. DE-SC0008382 and by the National Science Foundation under Contract No. PHY- 1104683.
Photonic states mixing beyond the plasmon hybridization model

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

Suryadharma, Radius N. S.; Iskandar, Alexander A., E-mail: iskandar@fi.itb.ac.id; Tjia, May-On

2016-07-28

A study is performed on a photonic-state mixing-pattern in an insulator-metal-insulator cylindrical silver nanoshell and its rich variations induced by changes in the geometry and dielectric media of the system, representing the combined influences of plasmon coupling strength and cavity effects. This study is performed in terms of the photonic local density of states (LDOS) calculated using the Green tensor method, in order to elucidate those combined effects. The energy profiles of LDOS inside the dielectric core are shown to exhibit consistently growing number of redshifted photonic states due to an enhanced plasmon coupling induced state mixing arising from decreasedmore » shell thickness, increased cavity size effect, and larger symmetry breaking effect induced by increased permittivity difference between the core and the background media. Further, an increase in cavity size leads to increased additional peaks that spread out toward the lower energy regime. A systematic analysis of those variations for a silver nanoshell with a fixed inner radius in vacuum background reveals a certain pattern of those growing number of redshifted states with an analytic expression for the corresponding energy downshifts, signifying a photonic state mixing scheme beyond the commonly adopted plasmon hybridization scheme. Finally, a remarkable correlation is demonstrated between the LDOS energy profiles outside the shell and the corresponding scattering efficiencies.« less
Density functional theory and an experimentally-designed energy functional of electron density.

PubMed

Miranda, David A; Bueno, Paulo R

2016-09-21

We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C [small mu, Greek, macron] [ρ], was previously understood from conceptual and computational density functional theory (DFT) calculations. Thus, we herein propose a quantum mechanical experiment-based variational method for electron charging processes based on an experimentally-designed functional of the ground state electron density. In this methodology, the electron state density, ρ, and an energy functional of the electron density, E [small mu, Greek, macron] [ρ], can be obtained from CS data. CS allows the derivative of the electrochemical potential with respect to the electron density, (δ[small mu, Greek, macron][ρ]/δρ), to be obtained as a unique functional of the energetically minimised system, i.e., β/C [small mu, Greek, macron] [ρ], where β is a constant (associated with the size of the system) and C [small mu, Greek, macron] [ρ] is an experimentally observable quantity. Thus the ground state energy (at a given fixed external potential) can be obtained simply as E [small mu, Greek, macron] [ρ], from the experimental measurement of C [small mu, Greek, macron] [ρ]. An experimental data-set was interpreted to demonstrate the potential of this quantum mechanical experiment-based variational principle.
Attenuation analysis of real GPR wavelets: The equivalent amplitude spectrum (EAS)

NASA Astrophysics Data System (ADS)

Economou, Nikos; Kritikakis, George

2016-03-01

Absorption of a Ground Penetrating Radar (GPR) pulse is a frequency dependent attenuation mechanism which causes a spectral shift on the dominant frequency of GPR data. Both energy variation of GPR amplitude spectrum and spectral shift were used for the estimation of Quality Factor (Q*) and subsequently the characterization of the subsurface material properties. The variation of the amplitude spectrum energy has been studied by Spectral Ratio (SR) method and the frequency shift by the estimation of the Frequency Centroid Shift (FCS) or the Frequency Peak Shift (FPS) methods. The FPS method is more automatic, less robust. This work aims to increase the robustness of the FPS method by fitting a part of the amplitude spectrum of GPR data with Ricker, Gaussian, Sigmoid-Gaussian or Ricker-Gaussian functions. These functions fit different parts of the spectrum of a GPR reference wavelet and the Equivalent Amplitude Spectrum (EAS) is selected, reproducing Q* values used in forward Q* modeling analysis. Then, only the peak frequencies and the time differences between the reference wavelet and the subsequent reflected wavelets are used to estimate Q*. As long as the EAS is estimated, it is used for Q* evaluation in all the GPR section, under the assumption that the selected reference wavelet is representative. De-phasing and constant phase shift, for obtaining symmetrical wavelets, proved useful in the sufficiency of the horizons picking. Synthetic, experimental and real GPR data were examined in order to demonstrate the effectiveness of the proposed methodology.
An ab initio study on the four electronically lowest-lying states of CH 2 using the state-averaged complete active space second-order configuration interaction method

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III

1997-12-01

Four electronically lowest-lying ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states of CH 2 have been investigated systematically using ab initio electronic structure theory. Complete active space (CAS) self-consistent-field (SCF) second-order configuration interaction (SOCI) and state-averaged (SA) CASSCF-SOCI levels of theory have been employed. The CASSCF reference wave function was constructed by minimizing the total energy of a specified state, while the SACASSCF reference wave function was obtained by minimizing the equally weighted total energy of the four ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states. The third excited state ( c˜ 1A 1 or 2 1A 1) is of particular theoretical interest because it is represented by the second root of CASSCF and SOCI Hamiltonian matrices. Theoretical treatments of states not the lowest of their symmetry require special attention due to their tendency of variational collapse to the lower-lying state(s). For these four lowest-lying states total energies and physical properties including dipole moments, harmonic vibrational frequencies, and associated infrared (IR) intensities were determined and compared with the results from the configuration interaction with single and double excitations (CISD) method and available experimental values. The CASSCF-SOCI method should provide the most reliable energetics and physical properties in the present study owing to its fully variational nature in the molecular orbital (MO) and CI spaces for a given state. It is demonstrated that the SACASSCF-SOCI wave functions produce results which are quite consistent with those from the CASSCF-SOCI method. Thus significantly increased application of the SACASSCF-SOCI method to the excited states of a wide variety of molecular systems is expected.
Quantifying evapotranspiration from urban green roofs: a comparison of chamber measurements with commonly used predictive methods.

PubMed

Marasco, Daniel E; Hunter, Betsy N; Culligan, Patricia J; Gaffin, Stuart R; McGillis, Wade R

2014-09-02

Quantifying green roof evapotranspiration (ET) in urban climates is important for assessing environmental benefits, including stormwater runoff attenuation and urban heat island mitigation. In this study, a dynamic chamber method was developed to quantify ET on two extensive green roofs located in New York City, NY. Hourly chamber measurements taken from July 2009 to December 2009 and April 2012 to October 2013 illustrate both diurnal and seasonal variations in ET. Observed monthly total ET depth ranged from 0.22 cm in winter to 15.36 cm in summer. Chamber results were compared to two predictive methods for estimating ET; namely the Penman-based ASCE Standardized Reference Evapotranspiration (ASCE RET) equation, and an energy balance model, both parametrized using on-site environmental conditions. Dynamic chamber ET results were similar to ASCE RET estimates; however, the ASCE RET equation overestimated bottommost ET values during the winter months, and underestimated peak ET values during the summer months. The energy balance method was shown to underestimate ET compared the ASCE RET equation. The work highlights the utility of the chamber method for quantifying green roof evapotranspiration and indicates green roof ET might be better estimated by Penman-based evapotranspiration equations than energy balance methods.
Theoretical study of dissociative recombination of Cl{sub 2}{sup +}

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

Zhang Mingwu; Graduate School of Chinese Academy of Sciences, Beijing 100039; Department of Physics, Stockholm University, S-106 91 Stockholm

Theoretical studies of low-energy electron collisions with Cl{sub 2}{sup +} leading to direct dissociative recombination are presented. The relevant potential energy curves and autoionization widths are calculated by combining electron scattering calculations using the complex Kohn variational method with multireference configuration interaction structure calculations. The dynamics on the four lowest resonant states of all symmetries is studied by the solution of a driven Schroedinger equation. The thermal rate coefficient for dissociative recombination of Cl{sub 2}{sup +} is calculated and the influence on the thermal rate coefficient from vibrational excited target ions is investigated.
On the mound of Macrotermes michaelseni as an organ of respiratory gas exchange.

PubMed

Turner, J S

2001-01-01

Patterns and rates of air movements in the mounds and nests of Macrotermes michaelseni were studied using tracer methods. Wind is a significant source of energy for powering nest ventilation, despite the mound being a completely enclosed structure. Nests are ventilated by a tidal movement of air driven by temporal variation in wind speed and wind direction. Density gradients sufficiently steep to drive bulk flow by natural convection will be rare. However, metabolism-induced buoyant forces may interact with wind energy in a way that promotes homeostasis of the mound atmosphere.
Thomas-Fermi simulations of dense plasmas without pseudopotentials

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2017-07-01

The Thomas-Fermi model for warm and hot dense matter is widely used to predict material properties such as the equation of state. However, for practical reasons current implementations use pseudopotentials for the electron-nucleus interaction instead of the bare Coulomb potential. This complicates the calculation and quantities such as free energy cannot be converged with respect to the pseudopotential parameters. We present a method that retains the bare Coulomb potential for the electron-nucleus interaction and does not use pseudopotentials. We demonstrate that accurate free energies are obtained by checking variational consistency. Examples for aluminum and iron plasmas are presented.
Interaction effect in the Kondo energy of the periodic Anderson-Hubbard model

NASA Astrophysics Data System (ADS)

Itai, K.; Fazekas, P.

1996-07-01

We extend the periodic Anderson model by switching on a Hubbard U for the conduction band. The nearly integral valent limit of the Anderson-Hubbard model is studied with the Gutzwiller variational method. The lattice Kondo energy shows U dependence both in the prefactor and the exponent. Switching on U reduces the Kondo scale, which can be understood to result from the blocking of hybridization. At half filling, we find a Brinkman-Rice-type transition from a Kondo insulator to a Mott insulator. Our findings should be relevant for a number of correlated two-band models of recent interest.
Carbon and energy fluxes from China's largest freshwater lake

NASA Astrophysics Data System (ADS)

Gan, G.; LIU, Y.

2017-12-01

Carbon and energy fluxes between lakes and the atmosphere are important aspects of hydrology, limnology, and ecology studies. China's largest freshwater lake, the Poyang lake experiences tremendous water-land transitions periodically throughout the year, which provides natural experimental settings for the study of carbon and energy fluxes. In this study, we use the eddy covariance technique to explore the seasonal and diurnal variation patterns of sensible and latent heat fluxes of Poyang lake during its high-water and low-water periods, when the lake is covered by water and mudflat, respectively. We also determine the annual NEE of Poyang lake and the variations of NEE's components: Gross Primary Productivity (GPP) and Ecosystem Respiration (Re). Controlling factors of seasonal and diurnal variations of carbon and energy fluxes are analyzed, and land cover impacts on the variation patterns are also studied. Finally, the coupling between the carbon and energy fluxes are analyzed under different atmospheric, boundary stability and land cover conditions.
Variational energy principle for compressible, baroclinic flow. 1: First and second variations of total kinetic action

NASA Technical Reports Server (NTRS)

Schmid, L. A.

1977-01-01

The case of a cold gas in the absence of external force fields is considered. Since the only energy involved is kinetic energy, the total kinetic action (i.e., the space-time integral of the kinetic energy density) should serve as the total free-energy functional in this case, and as such should be a local minimum for all possible fluctuations about stable flow. This conjecture is tested by calculating explicit, manifestly covariant expressions for the first and second variations of the total kinetic action in the context of Lagrangian kinematics. The general question of the correlation between physical stability and the convexity of any action integral that can be interpreted as the total free-energy functional of the flow is discussed and illustrated for the cases of rectillinear and rotating shearing flows.
3D Topology Preserving Flows for Viewpoint-Based Cortical Unfolding

PubMed Central

Rocha, Kelvin R.; Sundaramoorthi, Ganesh; Yezzi, Anthony J.; Prince, Jerry L.

2009-01-01

We present a variational method for unfolding of the cortex based on a user-chosen point of view as an alternative to more traditional global flattening methods, which incur more distortion around the region of interest. Our approach involves three novel contributions. The first is an energy function and its corresponding gradient flow to measure the average visibility of a region of interest of a surface with respect to a given viewpoint. The second is an additional energy function and flow designed to preserve the 3D topology of the evolving surface. The third is a method that dramatically improves the computational speed of the 3D topology preservation approach by creating a tree structure of the 3D surface and using a recursion technique. Experiments results show that the proposed approach can successfully unfold highly convoluted surfaces such as the cortex while preserving their topology. PMID:19960105
Determination of residual stress in a microtextured α titanium component using high-energy synchrotron X-rays

DOE PAGES

Park, Jun -Sang; Ray, Atish K.; Dawson, Paul R.; ...

2016-05-02

A shrink-fit sample is manufactured with a Ti-8Al-1Mo-1V alloy to introduce a multiaxial residual stress field in the disk of the sample. A set of strain and orientation pole figures are measured at various locations across the disk using synchrotron high-energy X-ray diffraction. Two approaches—the traditional sin 2Ψ method and the bi-scale optimization method—are taken to determine the stresses in the disk based on the measured strain and orientation pole figures, to explore the range of solutions that are possible for the stress field within the disk. While the stress components computed using the sin 2Ψ method and the bi-scalemore » optimization method have similar trends, their magnitudes are significantly different. Lastly, it is suspected that the local texture variation in the material is the cause of this discrepancy.« less

A pressure consistent bridge correction of Kovalenko-Hirata closure in Ornstein-Zernike theory for Lennard-Jones fluids by apparently adjusting sigma parameter

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

Ebato, Yuki; Miyata, Tatsuhiko, E-mail: miyata.tatsuhiko.mf@ehime-u.ac.jp

Ornstein-Zernike (OZ) integral equation theory is known to overestimate the excess internal energy, U{sup ex}, pressure through the virial route, P{sub v}, and excess chemical potential, μ{sup ex}, for one-component Lennard-Jones (LJ) fluids under hypernetted chain (HNC) and Kovalenko-Hirata (KH) approximatons. As one of the bridge correction methods to improve the precision of these thermodynamic quantities, it was shown in our previous paper that the method to apparently adjust σ parameter in the LJ potential is effective [T. Miyata and Y. Ebato, J. Molec. Liquids. 217, 75 (2016)]. In our previous paper, we evaluated the actual variation in the σmore » parameter by using a fitting procedure to molecular dynamics (MD) results. In this article, we propose an alternative method to determine the actual variation in the σ parameter. The proposed method utilizes a condition that the virial and compressibility pressures coincide with each other. This method can correct OZ theory without a fitting procedure to MD results, and possesses characteristics of keeping a form of HNC and/or KH closure. We calculate the radial distribution function, pressure, excess internal energy, and excess chemical potential for one-component LJ fluids to check the performance of our proposed bridge function. We discuss the precision of these thermodynamic quantities by comparing with MD results. In addition, we also calculate a corrected gas-liquid coexistence curve based on a corrected KH-type closure and compare it with MD results.« less
Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule

NASA Astrophysics Data System (ADS)

Duchko, A. N.; Bykov, A. D.

2015-10-01

Large-order Rayleigh-Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H2CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ˜5000 cm-1), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.
Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule.

PubMed

Duchko, A N; Bykov, A D

2015-10-21

Large-order Rayleigh-Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H2CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm(-1)), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.
Variational calculation of ground-state energy of iron atoms and condensed matter in strong magnetic fields. [at neutron star surfaces

NASA Technical Reports Server (NTRS)

Flowers, E. G.; Ruderman, M. A.; Lee, J.-F.; Sutherland, P. G.; Hillebrandt, W.; Mueller, E.

1977-01-01

Variational calculations of the binding energies of iron atoms and condensed matter in strong magnetic fields (greater than 10 to the 12th gauss). These calculations include the electron exchange energy. The cohesive energy of the condensed matter, which is the difference between these two binding energies, is of interest in pulsar theories and in the description of the surfaces of neutron stars. It is found that the cohesive energy ranges from 2.6 keV to 8.0 keV.
Sensitivity analysis of a coupled hydrodynamic-vegetation model using the effectively subsampled quadratures method

USGS Publications Warehouse

Kalra, Tarandeep S.; Aretxabaleta, Alfredo; Seshadri, Pranay; Ganju, Neil K.; Beudin, Alexis

2017-01-01

Coastal hydrodynamics can be greatly affected by the presence of submerged aquatic vegetation. The effect of vegetation has been incorporated into the Coupled-Ocean-Atmosphere-Wave-Sediment Transport (COAWST) Modeling System. The vegetation implementation includes the plant-induced three-dimensional drag, in-canopy wave-induced streaming, and the production of turbulent kinetic energy by the presence of vegetation. In this study, we evaluate the sensitivity of the flow and wave dynamics to vegetation parameters using Sobol' indices and a least squares polynomial approach referred to as Effective Quadratures method. This method reduces the number of simulations needed for evaluating Sobol' indices and provides a robust, practical, and efficient approach for the parameter sensitivity analysis. The evaluation of Sobol' indices shows that kinetic energy, turbulent kinetic energy, and water level changes are affected by plant density, height, and to a certain degree, diameter. Wave dissipation is mostly dependent on the variation in plant density. Performing sensitivity analyses for the vegetation module in COAWST provides guidance for future observational and modeling work to optimize efforts and reduce exploration of parameter space.
Electronic excitation cross section in positron scattering by H2 molecules using distorted-wave method

NASA Astrophysics Data System (ADS)

Weiss, Luciara I.; Pinho, Adriane S. F.; Michelin, Sergio E.; Fujimoto, Milton M.

2018-02-01

In this work we have applied for the first time the distorted-wave approximation (DWA) combined with Schwinger Variational Iterative Method (SVIM) to describe electronic excitation of H2 molecules by positron collisions. The integral (ICS) and differential (DCS) excitation cross sections for X 1 Σ g + → B 1 Σ u + transition of H2 molecule, in the range from near threshold up to 45 eV of positron energies, were reported in static (ST) and static-correlation-polarization (STPOL) levels. Our two-state ICS in DWA-ST level have quantitative agreement with experimental measurement at energies from threshold up to 18 eV and the inclusion of polarization effects increases the cross sections. Comparison with 2-state close-coupling approximation (CCA), 2-state Schwinger Multichannel (SMC), 5-state SMC and 1013-state from Convergent Close-Coupling (CCC) methods are done and is encouraging. The relative steeper drop above 22 eV in experimental ICS was not observed by any theoretical calculations indicating that new measurements would be interesting for this transition in this energy range.
Choosing the best method to estimate the energy density of a population using food purchase data.

PubMed

Wrieden, W L; Armstrong, J; Anderson, A S; Sherriff, A; Barton, K L

2015-04-01

Energy density (ED) is a measure of the energy content of a food component or diet relative to a standard unit of weight. Widespread variation in ED assessment methodologies exist. The present study aimed to explore the feasibility of calculating the ED of the Scottish diet using UK food purchase survey data and to identify the most appropriate method for calculating ED for use in the development of a Scottish Dietary Goal that captures any socioeconomic differences. Energy density was calculated using five different methods [food; food and milk; food, milk and energy containing (non-alcoholic) beverages; food, milk and all non-alcoholic beverages; and all food and beverages]. ED of the Scottish diet was estimated for each of the ED methods and data were examined by deprivation category. Mean ED varied from 409 to 847 kJ 100 g(-1) depending on the method used. ED values calculated from food (847 kJ 100 g(-1) ) and food and milk (718 kJ 100 g(-1) ) were most comparable to other published data, with the latter being a more accurate reflection of all food consumed. For these two methods, there was a significant gradient between the most and least deprived quintiles (892-807 and 737-696 kJ 100 g(-1) for food and food and milk, respectively). Because the World Cancer Research Fund recommendations are based on ED from food and milk, it was considered prudent to use this method for policy purposes and for future monitoring work of the Scottish Diet to ensure consistency of reporting and comparability with other published studies. © 2014 The British Dietetic Association Ltd.
On searching applicants for mechanism of solar-lithosphere relations

NASA Astrophysics Data System (ADS)

Kairatkyzy, Dina; Andreyev, Alexey; Zhumabayeva, Saltanat; Seraliyev, Alibek

2016-04-01

It is actively discussed at present a question on possible influence of solar activity (high-speed solar wind streams bearing the "frozen" magnetic field lines of the Sun) on the stress status of the lithosphere and, consequently, on the Earth's seismic activity (e.g. Zhang, 1998, Acta Seismologica Sinica; Khachikyan et al., EGU2016-2754-1; IUGG2015-3132). There are at least two ideas on possible applicants for physical mechanism of solar-lithosphere relations: (i) - the muons of cosmic rays, which can penetrate the Earth's crust to a depth of at least the first ten kilometers and in tense seismic environment generate nuclear-electromagnetic cascade which energy can be a trigger of earthquake (Tsarev and Chechin, 1988, Preprint № 179, Physical Institute after Lebedev, Moscow); (ii) - the geomagnetic storms (Sobolev et al., 1998, Physics of the Earth #7) when the high-frequency oscillations of the geomagnetic field during the main phase of the storm generate significant induction currents which electric energy entering into the crust can be converted into mechanical energy increasing the stress status of the lithosphere (Sobolev and Demin, Mechano-electric phenomena into the Earth. M . Nauka. 1980). Besides this, among the possible cosmogenic factors changing the stress state of the lithosphere, could be the variation of the angular velocity of rotation of the Earth (e.g. Bostrom, 2000. Tectonic consequence of the Earth's Rotation), if it depends on solar activity variations. More of 50 years ago, Munk and Donald (The Rotation of the Earth, Cambrige University Press, 1960) suggested that the interaction between solar wind and geomagnetic field would probably influence the short period variation of angular velocity of the Earth. In this work, we check up this suggestion on the base of very precise data on the length of day (LOD) from 1986 to the present, which are presented by the International Earth Rotation and Reference Systems Service (IERS). Using the methods of spectral analysis, we studied the temporal variations in amplitudes of short period variation of the LOD and compared them with the temporal variations of the solar activity data. The obtained results are presented in this report.
Variational Calculations of Ro-Vibrational Energy Levels and Transition Intensities for Tetratomic Molecules

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.
Behavior and nutritional condition buffer a large-bodied endotherm against direct and indirect effects of climate

Treesearch

Ryan A. Long; R. Terry Bowyer; Warren P. Porter; Paul Mathewson; Kevin L. Monteith; John G. Kie

2014-01-01

Temporal changes in net energy balance of animals strongly influence fitness; consequently, natural selection should favor behaviors that increase net energy balance by buffering individuals against negative effects of environmental variation. The relative importance of behavioral responses to climate-induced variation in costs vs. supplies of energy, however, is...
Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations

PubMed Central

Zhou, Shenggao; Sun, Hui; Cheng, Li-Tien; Dzubiella, Joachim; McCammon, J. Andrew

2016-01-01

Recent years have seen the initial success of a variational implicit-solvent model (VISM), implemented with a robust level-set method, in capturing efficiently different hydration states and providing quantitatively good estimation of solvation free energies of biomolecules. The level-set minimization of the VISM solvation free-energy functional of all possible solute-solvent interfaces or dielectric boundaries predicts an equilibrium biomolecular conformation that is often close to an initial guess. In this work, we develop a theory in the form of Langevin geometrical flow to incorporate solute-solvent interfacial fluctuations into the VISM. Such fluctuations are crucial to biomolecular conformational changes and binding process. We also develop a stochastic level-set method to numerically implement such a theory. We describe the interfacial fluctuation through the “normal velocity” that is the solute-solvent interfacial force, derive the corresponding stochastic level-set equation in the sense of Stratonovich so that the surface representation is independent of the choice of implicit function, and develop numerical techniques for solving such an equation and processing the numerical data. We apply our computational method to study the dewetting transition in the system of two hydrophobic plates and a hydrophobic cavity of a synthetic host molecule cucurbit[7]uril. Numerical simulations demonstrate that our approach can describe an underlying system jumping out of a local minimum of the free-energy functional and can capture dewetting transitions of hydrophobic systems. In the case of two hydrophobic plates, we find that the wavelength of interfacial fluctuations has a strong influence to the dewetting transition. In addition, we find that the estimated energy barrier of the dewetting transition scales quadratically with the inter-plate distance, agreeing well with existing studies of molecular dynamics simulations. Our work is a first step toward the inclusion of fluctuations into the VISM and understanding the impact of interfacial fluctuations on biomolecular solvation with an implicit-solvent approach. PMID:27497546
Variation in Adherence to External Beam Radiotherapy Quality Measures Among Elderly Men With Localized Prostate Cancer

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

Bekelman, Justin E.; Zelefsky, Michael J.; Jang, Thomas L.

2007-12-01

Purpose: To characterize the variation in adherence to quality measures of external beam radiotherapy (EBRT) for localized prostate cancer and its relation to patient and provider characteristics in a population-based, representative sample of U.S. men. Methods and Materials: We evaluated EBRT quality measures proposed by a RAND expert panel of physicians among men aged {>=}65 years diagnosed between 2000 and 2002 with localized prostate cancer and treated with primary EBRT using data from the linked Surveillance, Epidemiology, and End Results (SEER)-Medicare program. We assessed the adherence to five EBRT quality measures that were amenable to analysis using SEER-Medicare data: (1)more » use of conformal RT planning; (2) use of high-energy (>10-MV) photons; (3) use of custom immobilization; (4) completion of two follow-up visits with a radiation oncologist in the year after therapy; and (5) radiation oncologist board certification. Results: Of the 11,674 patients, 85% had received conformal RT planning, 75% had received high-energy photons, and 97% had received custom immobilization. One-third of patients had completed two follow-up visits with a radiation oncologist, although 91% had at least one visit with a urologist or radiation oncologist. Most patients (85%) had been treated by a board-certified radiation oncologist. Conclusions: The overall high adherence to EBRT quality measures masked substantial variation in geography, socioeconomic status in the area of residence, and teaching affiliation of the RT facility. Future research should examine the reasons for the variations in these measures and whether the variation is associated with important clinical outcomes.« less
Variability of argon laser-induced sensory and pain thresholds on human oral mucosa and skin.

PubMed Central

Svensson, P.; Bjerring, P.; Arendt-Nielsen, L.; Kaaber, S.

1991-01-01

The variability of laser-induced pain perception on human oral mucosa and hairy skin was investigated in order to establish a new method for evaluation of pain in the orofacial region. A high-energy argon laser was used for experimental pain stimulation, and sensory and pain thresholds were determined. The intra-individual coefficients of variation for oral thresholds were comparable to cutaneous thresholds. However, inter-individual variation was smaller for oral thresholds, which could be due to larger variation in cutaneous optical properties. The short-term and 24-hr changes in thresholds on both surfaces were less than 9%. The results indicate that habituation to laser thresholds may account for part of the intra-individual variation observed. However, the subjective ratings of the intensity of the laser stimuli were constant. Thus, oral thresholds may, like cutaneous thresholds, be used for assessment and quantification of analgesic efficacies and to investigate various pain conditions. PMID:1814248
Photoelectron energy loss and spectral features deduced by the plasma line technique. [in topside F region

NASA Technical Reports Server (NTRS)

Abreu, V. J.; Carlson, H. C.

1977-01-01

Plasma line data gathered at the Arecibo Observatory are used to examine relative variations in topside F region differential photoelectron fluxes in the 5- to 20-eV range. A spectral feature not found in present theoretically calculated spectra is noted near 15 eV. A new approach to the interpretation of the measured spectra is taken, which allows a qualitative estimate of the relative importance of different energy loss mechanisms. The altitude variation of the observed photoelectron flux energy spectra at the higher altitudes (above 350 km) and the lower energies (less than 10 eV) agrees quantitatively with the expected variation of the spectrum.
Iteration of ultrasound aberration correction methods

NASA Astrophysics Data System (ADS)

Maasoey, Svein-Erik; Angelsen, Bjoern; Varslot, Trond

2004-05-01

Aberration in ultrasound medical imaging is usually modeled by time-delay and amplitude variations concentrated on the transmitting/receiving array. This filter process is here denoted a TDA filter. The TDA filter is an approximation to the physical aberration process, which occurs over an extended part of the human body wall. Estimation of the TDA filter, and performing correction on transmit and receive, has proven difficult. It has yet to be shown that this method works adequately for severe aberration. Estimation of the TDA filter can be iterated by retransmitting a corrected signal and re-estimate until a convergence criterion is fulfilled (adaptive imaging). Two methods for estimating time-delay and amplitude variations in receive signals from random scatterers have been developed. One method correlates each element signal with a reference signal. The other method use eigenvalue decomposition of the receive cross-spectrum matrix, based upon a receive energy-maximizing criterion. Simulations of iterating aberration correction with a TDA filter have been investigated to study its convergence properties. A weak and strong human-body wall model generated aberration. Both emulated the human abdominal wall. Results after iteration improve aberration correction substantially, and both estimation methods converge, even for the case of strong aberration.
A robust and accurate numerical method for transcritical turbulent flows at supercritical pressure with an arbitrary equation of state

NASA Astrophysics Data System (ADS)

Kawai, Soshi; Terashima, Hiroshi; Negishi, Hideyo

2015-11-01

This paper addresses issues in high-fidelity numerical simulations of transcritical turbulent flows at supercritical pressure. The proposed strategy builds on a tabulated look-up table method based on REFPROP database for an accurate estimation of non-linear behaviors of thermodynamic and fluid transport properties at the transcritical conditions. Based on the look-up table method we propose a numerical method that satisfies high-order spatial accuracy, spurious-oscillation-free property, and capability of capturing the abrupt variation in thermodynamic properties across the transcritical contact surface. The method introduces artificial mass diffusivity to the continuity and momentum equations in a physically-consistent manner in order to capture the steep transcritical thermodynamic variations robustly while maintaining spurious-oscillation-free property in the velocity field. The pressure evolution equation is derived from the full compressible Navier-Stokes equations and solved instead of solving the total energy equation to achieve the spurious pressure oscillation free property with an arbitrary equation of state including the present look-up table method. Flow problems with and without physical diffusion are employed for the numerical tests to validate the robustness, accuracy, and consistency of the proposed approach.
A robust and accurate numerical method for transcritical turbulent flows at supercritical pressure with an arbitrary equation of state

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

Kawai, Soshi, E-mail: kawai@cfd.mech.tohoku.ac.jp; Terashima, Hiroshi; Negishi, Hideyo

2015-11-01

This paper addresses issues in high-fidelity numerical simulations of transcritical turbulent flows at supercritical pressure. The proposed strategy builds on a tabulated look-up table method based on REFPROP database for an accurate estimation of non-linear behaviors of thermodynamic and fluid transport properties at the transcritical conditions. Based on the look-up table method we propose a numerical method that satisfies high-order spatial accuracy, spurious-oscillation-free property, and capability of capturing the abrupt variation in thermodynamic properties across the transcritical contact surface. The method introduces artificial mass diffusivity to the continuity and momentum equations in a physically-consistent manner in order to capture themore » steep transcritical thermodynamic variations robustly while maintaining spurious-oscillation-free property in the velocity field. The pressure evolution equation is derived from the full compressible Navier–Stokes equations and solved instead of solving the total energy equation to achieve the spurious pressure oscillation free property with an arbitrary equation of state including the present look-up table method. Flow problems with and without physical diffusion are employed for the numerical tests to validate the robustness, accuracy, and consistency of the proposed approach.« less
A New Variational Approach for Multiplicative Noise and Blur Removal

PubMed Central

Ullah, Asmat; Chen, Wen; Khan, Mushtaq Ahmad; Sun, HongGuang

2017-01-01

This paper proposes a new variational model for joint multiplicative denoising and deblurring. It combines a total generalized variation filter (which has been proved to be able to reduce the blocky-effects by being aware of high-order smoothness) and shearlet transform (that effectively preserves anisotropic image features such as sharp edges, curves and so on). The new model takes the advantage of both regularizers since it is able to minimize the staircase effects while preserving sharp edges, textures and other fine image details. The existence and uniqueness of a solution to the proposed variational model is also discussed. The resulting energy functional is then solved by using alternating direction method of multipliers. Numerical experiments showing that the proposed model achieves satisfactory restoration results, both visually and quantitatively in handling the blur (motion, Gaussian, disk, and Moffat) and multiplicative noise (Gaussian, Gamma, or Rayleigh) reduction. A comparison with other recent methods in this field is provided as well. The proposed model can also be applied for restoring both single and multi-channel images contaminated with multiplicative noise, and permit cross-channel blurs when the underlying image has more than one channel. Numerical tests on color images are conducted to demonstrate the effectiveness of the proposed model. PMID:28141802
Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods

NASA Astrophysics Data System (ADS)

Schröder, Markus; Meyer, Hans-Dieter

2017-08-01

We propose a Monte Carlo method, "Monte Carlo Potfit," for transforming high-dimensional potential energy surfaces evaluated on discrete grid points into a sum-of-products form, more precisely into a Tucker form. To this end we use a variational ansatz in which we replace numerically exact integrals with Monte Carlo integrals. This largely reduces the numerical cost by avoiding the evaluation of the potential on all grid points and allows a treatment of surfaces up to 15-18 degrees of freedom. We furthermore show that the error made with this ansatz can be controlled and vanishes in certain limits. We present calculations on the potential of HFCO to demonstrate the features of the algorithm. To demonstrate the power of the method, we transformed a 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form and calculated the ground and lowest 26 vibrationally excited states of the Zundel cation with the multi-configuration time-dependent Hartree method.
A Lagrangian discontinuous Galerkin hydrodynamic method

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

Liu, Xiaodong; Morgan, Nathaniel Ray; Burton, Donald E.

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for solving the two-dimensional gas dynamic equations on unstructured hybrid meshes. The physical conservation laws for the momentum and total energy are discretized using a DG method based on linear Taylor expansions. Three different approaches are investigated for calculating the density variation over the element. The first approach evolves a Taylor expansion of the specific volume field. The second approach follows certain finite element methods and uses the strong mass conservation to calculate the density field at a location inside the element or on the element surface. The thirdmore » approach evolves a Taylor expansion of the density field. The nodal velocity, and the corresponding forces, are explicitly calculated by solving a multidirectional approximate Riemann problem. An effective limiting strategy is presented that ensures monotonicity of the primitive variables. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. Results from a suite of test problems are presented to demonstrate the robustness and expected second-order accuracy of this new method.« less

A Lagrangian discontinuous Galerkin hydrodynamic method

DOE PAGES

Liu, Xiaodong; Morgan, Nathaniel Ray; Burton, Donald E.

2017-12-11

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for solving the two-dimensional gas dynamic equations on unstructured hybrid meshes. The physical conservation laws for the momentum and total energy are discretized using a DG method based on linear Taylor expansions. Three different approaches are investigated for calculating the density variation over the element. The first approach evolves a Taylor expansion of the specific volume field. The second approach follows certain finite element methods and uses the strong mass conservation to calculate the density field at a location inside the element or on the element surface. The thirdmore » approach evolves a Taylor expansion of the density field. The nodal velocity, and the corresponding forces, are explicitly calculated by solving a multidirectional approximate Riemann problem. An effective limiting strategy is presented that ensures monotonicity of the primitive variables. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. Results from a suite of test problems are presented to demonstrate the robustness and expected second-order accuracy of this new method.« less
Sensible Heat Flux Related to Variations in Atmospheric Turbulence Kinetic Energy on a Sandy Beach

DTIC Science & Technology

2017-06-01

FLUX RELATED TO VARIATIONS IN ATMOSPHERIC TURBULENCE KINETIC ENERGY ON A SANDY BEACH by Jessica S. Koscinski June 2017 Thesis Advisor...KINETIC ENERGY ON A SANDY BEACH 5. FUNDING NUMBERS 6. AUTHOR(S) Jessica S. Koscinski 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Naval...Sensible heat flux, turbulence kinetic energy , surf zone 15. NUMBER OF PAGES 57 16. PRICE CODE 17. SECURITY CLASSIFICATION OF REPORT
Highly accurate symplectic element based on two variational principles

NASA Astrophysics Data System (ADS)

Qing, Guanghui; Tian, Jia

2018-02-01

For the stability requirement of numerical resultants, the mathematical theory of classical mixed methods are relatively complex. However, generalized mixed methods are automatically stable, and their building process is simple and straightforward. In this paper, based on the seminal idea of the generalized mixed methods, a simple, stable, and highly accurate 8-node noncompatible symplectic element (NCSE8) was developed by the combination of the modified Hellinger-Reissner mixed variational principle and the minimum energy principle. To ensure the accuracy of in-plane stress results, a simultaneous equation approach was also suggested. Numerical experimentation shows that the accuracy of stress results of NCSE8 are nearly the same as that of displacement methods, and they are in good agreement with the exact solutions when the mesh is relatively fine. NCSE8 has advantages of the clearing concept, easy calculation by a finite element computer program, higher accuracy and wide applicability for various linear elasticity compressible and nearly incompressible material problems. It is possible that NCSE8 becomes even more advantageous for the fracture problems due to its better accuracy of stresses.
Entropy vs. energy waveform processing: A comparison based on the heat equation

DOE PAGES

Hughes, Michael S.; McCarthy, John E.; Bruillard, Paul J.; ...

2015-05-25

Virtually all modern imaging devices collect electromagnetic or acoustic waves and use the energy carried by these waves to determine pixel values to create what is basically an “energy” picture. However, waves also carry “information”, as quantified by some form of entropy, and this may also be used to produce an “information” image. Numerous published studies have demonstrated the advantages of entropy, or “information imaging”, over conventional methods. The most sensitive information measure appears to be the joint entropy of the collected wave and a reference signal. The sensitivity of repeated experimental observations of a slowly-changing quantity may be definedmore » as the mean variation (i.e., observed change) divided by mean variance (i.e., noise). Wiener integration permits computation of the required mean values and variances as solutions to the heat equation, permitting estimation of their relative magnitudes. There always exists a reference, such that joint entropy has larger variation and smaller variance than the corresponding quantities for signal energy, matching observations of several studies. Moreover, a general prescription for finding an “optimal” reference for the joint entropy emerges, which also has been validated in several studies.« less
A Variational Approach to Simultaneous Image Segmentation and Bias Correction.

PubMed

Zhang, Kaihua; Liu, Qingshan; Song, Huihui; Li, Xuelong

2015-08-01

This paper presents a novel variational approach for simultaneous estimation of bias field and segmentation of images with intensity inhomogeneity. We model intensity of inhomogeneous objects to be Gaussian distributed with different means and variances, and then introduce a sliding window to map the original image intensity onto another domain, where the intensity distribution of each object is still Gaussian but can be better separated. The means of the Gaussian distributions in the transformed domain can be adaptively estimated by multiplying the bias field with a piecewise constant signal within the sliding window. A maximum likelihood energy functional is then defined on each local region, which combines the bias field, the membership function of the object region, and the constant approximating the true signal from its corresponding object. The energy functional is then extended to the whole image domain by the Bayesian learning approach. An efficient iterative algorithm is proposed for energy minimization, via which the image segmentation and bias field correction are simultaneously achieved. Furthermore, the smoothness of the obtained optimal bias field is ensured by the normalized convolutions without extra cost. Experiments on real images demonstrated the superiority of the proposed algorithm to other state-of-the-art representative methods.
Energy barriers between metastable states in first-order quantum phase transitions

NASA Astrophysics Data System (ADS)

Wald, Sascha; Timpanaro, André M.; Cormick, Cecilia; Landi, Gabriel T.

2018-02-01

A system of neutral atoms trapped in an optical lattice and dispersively coupled to the field of an optical cavity can realize a variation of the Bose-Hubbard model with infinite-range interactions. This model exhibits a first-order quantum phase transition between a Mott insulator and a charge density wave, with spontaneous symmetry breaking between even and odd sites, as was recently observed experimentally [Landig et al., Nature (London) 532, 476 (2016), 10.1038/nature17409]. In the present paper, we approach the analysis of this transition using a variational model which allows us to establish the notion of an energy barrier separating the two phases. Using a discrete WKB method, we then show that the local tunneling of atoms between adjacent sites lowers this energy barrier and hence facilitates the transition. Within our simplified description, we are thus able to augment the phase diagram of the model with information concerning the height of the barrier separating the metastable minima from the global minimum in each phase, which is an essential aspect for the understanding of the reconfiguration dynamics induced by a quench across a quantum critical point.
Donor impurity-related linear and nonlinear intraband optical absorption coefficients in quantum ring: effects of applied electric field and hydrostatic pressure

PubMed Central

2012-01-01

The linear and nonlinear intraband optical absorption coefficients in GaAs three-dimensional single quantum rings are investigated. Taking into account the combined effects of hydrostatic pressure and electric field, applied along the growth direction of the heterostructure, the energies of the ground and first excited states of a donor impurity have been found using the effective mass approximation and a variational method. The energies of these states are examined as functions of the dimensions of the structure, electric field, and hydrostatic pressure. We have also investigated the dependencies of the linear, nonlinear, and total optical absorption coefficients as a function of incident photon energy for several configurations of the system. It is found that the variation of distinct sizes of the structure leads to either a redshift and/or a blueshift of the resonant peaks of the intraband optical spectrum. In addition, we have found that the application of an electric field leads to a redshift, whereas the influence of hydrostatic pressure leads to a blueshift (in the case of on-ring-center donor impurity position) of the resonant peaks of the intraband optical spectrum. PMID:23021497
Design study of piezoelectric energy-harvesting devices for generation of higher electrical power using a coupled piezoelectric-circuit finite element method.

PubMed

Zhu, Meiling; Worthington, Emma; Tiwari, Ashutosh

2010-01-01

This paper presents a design study on the geometric parameters of a cantilever-based piezoelectric energy-harvesting devices (EHD), which harvest energy from motion (vibration), for the purpose of scavenging more energy from ambient vibration energy sources. The design study is based on the coupled piezoelectric-circuit finite element method (CPCFEM), previously presented by Dr. Zhu. This model can calculate the power output of piezoelectric EHDS directly connected to a load resistor and is used in this paper to obtain the following simulation results for variations in geometric parameters such as the beam length, width and thickness, and the mass length, width, and height: 1) the current flowing through and the voltage developed across the load resistor, 2) the power dissipated by the resistor and the corresponding vibrational displacement amplitude, and 3) the resonant frequency. By studying these results, straightforward design strategies that enable the generation of more power are obtained for each geometric parameter, and a physical understanding of how each parameter affects the output power is given. It is suggested that, in designing with the aim of generating more power, the following strategies be used: 1) for the beam, a shorter length, larger width, and lower ratio of piezoelectric layer thickness to total beam thickness are preferred in the case of a fixed mass; 2) for the mass, a shortened mass length and a higher mass height are preferred in the case of variation in the mass length and the mass height with mass width and mass value remain fixed, and a wider width and small mass height are preferred in the case of variation in mass width and height (mass length and value remain fixed; and 3) for the case of a fixed total length, a shorter beam length and longer mass length are preferred. With the design strategies, output powers from the device can reach above 1 to 2 mW/cm(3), much higher than the 200 microW/cm(3) currently achieved in the published literature. This is an encouraging prospect for enabling a wider range of applications of the EHDs. In addition, physical insights into how each parameter influences output power are also discussed in detail.
Characterization of optically stimulated luminescence dosemeters to measure organ doses in diagnostic radiology

PubMed Central

Endo, A; Katoh, T; Kobayashi, I; Joshi, R; Sur, J; Okano, T

2012-01-01

Objective The aim of this study was to assess the characteristics of an optically stimulated luminescence dosemeter (OSLD) for use in diagnostic radiology and to apply the OSLD in measuring the organ doses by panoramic radiography. Methods The dose linearity, energy dependency and angular dependency of aluminium oxide-based OSLDs were examined using an X-ray generator to simulate various exposure settings in diagnostic radiology. The organ doses were then measured by inserting the dosemeters into an anthropomorphic phantom while using three panoramic machines. Results The dosemeters demonstrated consistent dose linearity (coefficient of variation<1.5%) and no significant energy dependency (coefficient of variation<1.5%) under the applied exposure conditions. They also exhibited negligible angular dependency (≤10%). The organ doses of the X-ray as a result of panoramic imaging by three machines were calculated using the dosemeters. Conclusion OSLDs can be utilized to measure the organ doses in diagnostic radiology. The availability of these dosemeters in strip form proves to be reliably advantageous. PMID:22116136
Utility Sector Impacts of Reduced Electricity Demand

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

Coughlin, Katie

2014-12-01

This report presents a new approach to estimating the marginal utility sector impacts associated with electricity demand reductions. The method uses publicly available data and provides results in the form of time series of impact factors. The input data are taken from the Energy Information Agency's Annual Energy Outlook (AEO) projections of how the electric system might evolve in the reference case, and in a number of side cases that incorporate different effciency and other policy assumptions. The data published with the AEO are used to define quantitative relationships between demand-side electricity reductions by end use and supply-side changes tomore » capacity by plant type, generation by fuel type and emissions of CO2, Hg, NOx and SO2. The impact factors define the change in each of these quantities per unit reduction in site electricity demand. We find that the relative variation in these impacts by end use is small, but the time variation can be significant.« less
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

PubMed Central

Bao, Junwei Lucas; Zhang, Xin

2016-01-01

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C2F4), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements. PMID:27834727
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory.

PubMed

Bao, Junwei Lucas; Zhang, Xin; Truhlar, Donald G

2016-11-29

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C 2 F 4 ), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice-Ramsperger-Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements.
Thermal properties of nuclear matter in a variational framework with relativistic corrections

NASA Astrophysics Data System (ADS)

Zaryouni, S.; Hassani, M.; Moshfegh, H. R.

2014-01-01

The properties of hot symmetric nuclear matter for a wide range of densities and temperatures are investigated by employing the AV14 potential within the lowest order constrained variational (LOCV) method with the inclusion of a phenomenological three-body force as well as relativistic corrections. The relativistic corrections of many-body kinetic energies as well as the boot interaction corrections are presented for a wide range of densities and temperatures. The free energy, pressure, incompressibility, and other thermodynamic quantities of symmetric nuclear matter are obtained and discussed. The critical temperature is found, and the liquid-gas phase transition is analyzed both with and without the inclusion of three-body forces and relativistic corrections in the LOCV approach. It is shown that the critical temperature is strongly affected by the three-body forces but does not depend on the relativistic corrections. Finally, the results obtained in the present study are compared with other many-body calculations and experimental predictions.
Influence of the variation potential on photosynthetic flows of light energy and electrons in pea.

PubMed

Sukhova, Ekaterina; Mudrilov, Maxim; Vodeneev, Vladimir; Sukhov, Vladimir

2018-05-01

Local damage (mainly burning, heating, and mechanical wounding) induces propagation of electrical signals, namely, variation potentials, which are important signals during the life of plants that regulate different physiological processes, including photosynthesis. It is known that the variation potential decreases the rate of CO 2 assimilation by the Calvin-Benson cycle; however, its influence on light reactions has been poorly investigated. The aim of our work was to investigate the influence of the variation potential on the light energy flow that is absorbed, trapped and dissipated per active reaction centre in photosystem II and on the flow of electrons through the chloroplast electron transport chain. We analysed chlorophyll fluorescence in pea leaves using JIP-test and PAM-fluorometry; we also investigated delayed fluorescence. The electrical signals were registered using extracellular electrodes. We showed that the burning-induced variation potential stimulated a nonphotochemical loss of energy in photosystem II under dark conditions. It was also shown that the variation potential gradually increased the flow of light energy absorbed, trapped and dissipated by photosystem II. These changes were likely caused by an increase in the fraction of absorbed light distributed to photosystem II. In addition, the variation potential induced a transient increase in electron flow through the photosynthetic electron transport chain. Some probable mechanisms for the influence of the variation potential on the light reactions of photosynthesis (including the potential role of intracellular pH decrease) are discussed in the work.
Energy cost of walking: solving the paradox of steady state in the presence of variable walking speed.

PubMed

Plasschaert, Frank; Jones, Kim; Forward, Malcolm

2009-02-01

Measurement of the energy cost of walking in children with cerebral palsy is used for baseline and outcome assessment. However, such testing relies on the establishment of steady state that is deemed present when oxygen consumption is stable. This is often assumed when walking speed is constant but in practice, speed can and does vary naturally. Whilst constant speed is achievable on a treadmill, this is often impractical clinically, thus rendering an energy cost test to an element of subjectivity. This paper attempts to address this issue by presenting a new method for calculating energy cost of walking that automatically applies a mathematically defined threshold for steady state within a (non-treadmill) walking trial and then strips out all of the non-steady state events within that trial. The method is compared with a generic approach that does not remove non-steady state data but rather uses an average value over a complete walking trial as is often used in the clinical environment. Both methods were applied to the calculation of several energy cost of walking parameters of self-selected walking speed in a cohort of unimpaired subjects and children with cerebral palsy. The results revealed that both methods were strongly correlated for each parameter but showed systematic significant differences. It is suggested that these differences are introduced by the rejection of non-steady state data that would otherwise have incorrectly been incorporated into the calculation of the energy cost of walking indices during self-selected walking with its inherent speed variation.
Bethe-Salpeter wave functions of ηc(1S, 2S) and ψ(1S, 2S) states: local-potential description of the charmonium system revisited

NASA Astrophysics Data System (ADS)

Nochi, Kazuki; Kawanai, Taichi; Sasaki, Shoichi

2018-03-01

The quark potential models with an energy-independent central potential have been successful for understanding the conventional charmonium states especially below the open charm threshold. As one might consider, however, the interquark potential is in general energy-dependent, and its tendency gets stronger in higher lying states. Confirmation of whether the interquark potential is energy-independent is also important to verify the validity of the quark potential models. In this talk, we examine the energy dependence of the charmonium potential, which can be determined from the Bethe-Salpeter (BS) amplitudes of cc̅ mesons in lattice QCD.We first calculate the BS amplitudes of radially excited charmonium states, the ηc(2S) and ψ(2S) states, using the variational method and then determine both the quark kinetic mass and the charmonium potential within the HAL QCD method. Through a direct comparison of charmonium potentials determined from both the 1S and 2S states, we confirm that neither the central nor spin-spin potential shows visible energy dependence at least up to 2S state.
Pressure-induced increase of exciton-LO-phonon coupling in a ZnCdSe/ZnSe quantum well

NASA Astrophysics Data System (ADS)

Guo, Z. Z.; Liang, X. X.; Ban, S. L.

2003-07-01

The possibility of pressure-induced increase of exciton-LO-phonon coupling in ZnCdSe/ZnSe quantum wells is studied. The ground state binding energies of the heavy hole excitons are calculated using a variational method with consideration of the electron-phonon interaction and the pressure dependence of the parameters. The results show that for quantum wells with intermediate well width, the exciton binding energy and the LO-phonon energy may coincide in the course of pressure increasing, resulting in the increase of exciton-LO-phonon coupling. It is also found that among the pressure-dependent parameters, the influence of the lattice constant is the most important one. The changes of both the effective masses and the dielectric constants have obvious effects on the exciton binding energy, but their influences are counterbalanced.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Ding, H; Cho, H; Molloi, S

Purpose: To investigate the feasibility of energy response calibration of a Si strip photon-counting detector by using the x-ray fluorescence technique. Methods: X-ray fluorescence was generated by using a pencil beam from a tungsten anode x-ray tube with 2 mm Al filtration. Spectra were acquired at 90° from the primary beam direction with an energy-resolved photon-counting detector based on Si strips. The distances from the source to target and the target to detector were approximately 19 and 11 cm, respectively. Four different materials, containing Ag, I, Ba, and Gd, were placed in small plastic aliquots with a diameter of approximatelymore » 0.7 cm for x-ray fluorescence measurements. Linear regression analysis was performed to derive the gain and offset values for the correlation between the measured fluorescence peak center and the known energies for materials. The energy resolution was derived from the full width at half maximum (FWHM) of the fluorescence peaks. In addition, the angular dependence of the recorded fluorescence spectra was studied at 30°, 60°, and 120°. Results: Strong fluorescence signals of all four target materials were recorded with the investigated geometry for the Si strip detector. The recorded pulse height was calibrated with respect to photon energy and the gain and offset values were calculated to be 7.0 mV/keV and −69.3 mV, respectively. Negligible variation in energy calibration was observed among the four energy thresholds. The variation among different pixels was estimated to be approximately 1 keV. The energy resolution of the detector was estimated to be 7.9% within the investigated energy range. Conclusion: The performance of a spectral imaging system using energy-resolved photon-counting detectors is very dependent on the energy calibration of the detector. The proposed x-ray fluorescence technique provides an accurate and efficient way to calibrate the energy response of a photon-counting detector.« less
Characteristics of speaking style and implications for speech recognition.

PubMed

Shinozaki, Takahiro; Ostendorf, Mari; Atlas, Les

2009-09-01

Differences in speaking style are associated with more or less spectral variability, as well as different modulation characteristics. The greater variation in some styles (e.g., spontaneous speech and infant-directed speech) poses challenges for recognition but possibly also opportunities for learning more robust models, as evidenced by prior work and motivated by child language acquisition studies. In order to investigate this possibility, this work proposes a new method for characterizing speaking style (the modulation spectrum), examines spontaneous, read, adult-directed, and infant-directed styles in this space, and conducts pilot experiments in style detection and sampling for improved speech recognizer training. Speaking style classification is improved by using the modulation spectrum in combination with standard pitch and energy variation. Speech recognition experiments on a small vocabulary conversational speech recognition task show that sampling methods for training with a small amount of data benefit from the new features.
A variational approach to behavioral and neuroelectrical laws.

PubMed

Noventa, Stefano; Vidotto, Giulio

2012-09-01

Variational methods play a fundamental and unifying role in several fields of physics, chemistry, engineering, economics, and biology, as they allow one to derive the behavior of a system as a consequence of an optimality principle. A possible application of these methods to a model of perception is given by considering a psychophysical law as the solution of an Euler-Lagrange equation. A general class of Lagrangians is identified by requiring the measurability of prothetic continua on interval scales. The associated Hamiltonian (the energy of the process) is tentatively connected with neurophysiological aspects. As an example of the suggested approach a particular choice of the Lagrangian, that is a sufficient condition to obtain classical psychophysical laws, while accounting for psychophysical adaptation and the stationarity of neuronal activity, is used to explore a possible relation between a behavioral law and a neuroelectrical ,response based on the Naka-Rushton model.

Research on damping properties optimization of variable-stiffness plate

NASA Astrophysics Data System (ADS)

Wen-kai, QI; Xian-tao, YIN; Cheng, SHEN

2016-09-01

This paper investigates damping optimization design of variable-stiffness composite laminated plate, which means fibre paths can be continuously curved and fibre angles are distinct for different regions. First, damping prediction model is developed based on modal dissipative energy principle and verified by comparing with modal testing results. Then, instead of fibre angles, the element stiffness and damping matrixes are translated to be design variables on the basis of novel Discrete Material Optimization (DMO) formulation, thus reducing the computation time greatly. Finally, the modal damping capacity of arbitrary order is optimized using MMA (Method of Moving Asymptotes) method. Meanwhile, mode tracking technique is employed to investigate the variation of modal shape. The convergent performance of interpolation function, first order specific damping capacity (SDC) optimization results and variation of modal shape in different penalty factor are discussed. The results show that the damping properties of the variable-stiffness plate can be increased by 50%-70% after optimization.
Study on ion energy distribution in low-frequency oscillation time scale of Hall thrusters

NASA Astrophysics Data System (ADS)

Wei, Liqiu; Li, Wenbo; Ding, Yongjie; Han, Liang; Yu, Daren; Cao, Yong

2017-11-01

This paper reports on the dynamic characteristics of the distribution of ion energy during Hall thruster discharge in the low-frequency oscillation time scale through experimental studies, and a statistical analysis of the time-varying peak and width of ion energy and the ratio of high-energy ions during the low-frequency oscillation. The results show that the ion energy distribution exhibits a periodic change during the low-frequency oscillation. Moreover, the variation in the ion energy peak is opposite to that of the discharge current, and the variations in width of the ion energy distribution and the ratio of high-energy ions are consistent with that of the discharge current. The variation characteristics of the ion density and discharge potential were simulated by one-dimensional hybrid-direct kinetic simulations; the simulation results and analysis indicate that the periodic change in the distribution of ion energy during the low-frequency oscillation depends on the relationship between the ionization source term and discharge potential distribution during ionization in the discharge channel.
Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

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

Sorella, S., E-mail: sorella@sissa.it; Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr

2015-12-28

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wavemore » function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.« less
Analysis of variation in oil pressure in lubricating system

NASA Astrophysics Data System (ADS)

Sharma, Sumit; Upreti, Mritunjay; Sharma, Bharat; Poddar, Keshav

2018-05-01

Automotive Maintenance for an engine contributes to its reliability, energy efficiency and repair cost reduction. Modeling of engine performance and fault detection require large amount of data, which are usually obtained on test benches. This report presents a methodical study on analysis of variation in lubrication system of various medium speed engines. Further this study is limited to the influence of Engine Oil Pressure on frictional losses, Torque analysis for various Oil Pressures and an analytical analysis of engine Lubrication System. The data collected from various Engines under diagnostics is represented graphically. Finally the illustrated results were used as a viable source for detection and troubleshooting of faults in Lubrication System of regular passenger vehicle.
Remote modulation of singlet-triplet gaps in carbenes

NASA Astrophysics Data System (ADS)

Alkorta, Ibon; Montero-Campillo, M. Merced; Elguero, José

2018-02-01

The modulation of the singlet-triplet (S/T) gap of phenyl-carbene derivatives by hydrogen bond formation has been studied using the G4(MP2) computational method. The complexation of the aromatic ring substituents (-NH2, -OH, -PH2, -SH) in meta- and para-positions with water and the protonation or deprotonation of such groups have a remarkable influence on the S/T gaps, reaching S/T gap variations from 25.7 to 93.7 kJ mol-1. This variation is linearly related to the binding energy difference of the S/T configurations. Importantly, the triplet and singlet electronic configurations are systematically favored in the protonated and deprotonated forms, respectively, in all cases.
Lightweight filter architecture for energy efficient mobile vehicle localization based on a distributed acoustic sensor network.

PubMed

Kim, Keonwook

2013-08-23

The generic properties of an acoustic signal provide numerous benefits for localization by applying energy-based methods over a deployed wireless sensor network (WSN). However, the signal generated by a stationary target utilizes a significant amount of bandwidth and power in the system without providing further position information. For vehicle localization, this paper proposes a novel proximity velocity vector estimator (PVVE) node architecture in order to capture the energy from a moving vehicle and reject the signal from motionless automobiles around the WSN node. A cascade structure between analog envelope detector and digital exponential smoothing filter presents the velocity vector-sensitive output with low analog circuit and digital computation complexity. The optimal parameters in the exponential smoothing filter are obtained by analytical and mathematical methods for maximum variation over the vehicle speed. For stationary targets, the derived simulation based on the acoustic field parameters demonstrates that the system significantly reduces the communication requirements with low complexity and can be expected to extend the operation time considerably.
Electric-field-induced modification in Dzyaloshinskii-Moriya interaction of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Ono, Teruo; Weinert, Michael

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Dzyaloshinskii-Moriya interaction (DMI) for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. With inclusion of the spin-orbit coupling (SOC) by the second variational method for commensurate spin-spiral structures, the DMI constants were estimated from an asymmetric contribution in the total energy with respect to the spin-spiral wavevector. The results predicted that the DMI is modified by the E-field, but the change is found to be small compared to that in the exchange interaction (a symmetric contribution in the total energy) by a factor of ten.
Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations.

PubMed

Giese, Timothy J; York, Darrin M

2010-12-28

We extend the Kohn-Sham potential energy expansion (VE) to include variations of the kinetic energy density and use the VE formulation with a 6-31G* basis to perform a "Jacob's ladder" comparison of small molecule properties using density functionals classified as being either LDA, GGA, or meta-GGA. We show that the VE reproduces standard Kohn-Sham DFT results well if all integrals are performed without further approximation, and there is no substantial improvement in using meta-GGA functionals relative to GGA functionals. The advantages of using GGA versus LDA functionals becomes apparent when modeling hydrogen bonds. We furthermore examine the effect of using integral approximations to compute the zeroth-order energy and first-order matrix elements, and the results suggest that the origin of the short-range repulsive potential within self-consistent charge density-functional tight-binding methods mainly arises from the approximations made to the first-order matrix elements.
Current density characteristics in the studies of electromagnetically induced transparency in a GaAs/GaAlAs quantum well

NASA Astrophysics Data System (ADS)

Jayarubi, J.; Peter, A. John

2017-05-01

Confinement potential profiles due to conduction and valence bands are obtained in a Ga0.7Al0.3As/ GaAs/ Ga0.7Al0.3As using variation formulism. The free electron distribution is carried out. The confined energy eigenvalue and its corresponding wavefunctions of charge carriers are found using self-consistent method. The confined energies with the geometrical confinement are computed. The potentials due to charges are done by Poisson equation. The effects of dielectric mismatch between the GaAs and GaAlAs semiconductors are introduced in the effective potential expressions. Transfer matrix method is employed to obtain the respective energies. The transmission probability is obtained for a constant well size. The high current density characteristics as a function of applied voltage is investigated. This investigation on the electromagnetically induced transparency in the photonic material will exploit in fabricating novel nonlinear optical devices in future.
Advances in Energy Conservation of China Steel Industry

PubMed Central

Sun, Wenqiang; Cai, Jiuju; Ye, Zhu

2013-01-01

The course, technical progresses, and achievements of energy conservation of China steel industry (CSI) during 1980–2010 were summarized. Then, the paper adopted e-p method to analyze the variation law and influencing factors of energy consumptions of large- and medium-scale steel plants within different stages. It is pointed out that energy consumption per ton of crude steel has been almost one half lower in these thirty years, with 60% as direct energy conservation owing to the change of process energy consumption and 40% as indirect energy conservation attributed to the adjustment of production structure. Next, the latest research progress of some key common technologies in CSI was introduced. Also, the downtrend of energy consumption per ton of crude steel and the potential energy conservation for CSI during 2011–2025 were forecasted. Finally, it is indicated that the key topic of the next 15 years' research on the energy conservation of CSI is the synergistic operation of material flow and energy flow. It could be achieved by the comprehensive study on energy flow network optimization, such as production, allocation, utilization, recovery, reuse, and resource, according to the energy quantity, quality, and user demand following the first and second laws of thermodynamics. PMID:23533344
Advances in energy conservation of China steel industry.

PubMed

Sun, Wenqiang; Cai, Jiuju; Ye, Zhu

2013-01-01

The course, technical progresses, and achievements of energy conservation of China steel industry (CSI) during 1980-2010 were summarized. Then, the paper adopted e-p method to analyze the variation law and influencing factors of energy consumptions of large- and medium-scale steel plants within different stages. It is pointed out that energy consumption per ton of crude steel has been almost one half lower in these thirty years, with 60% as direct energy conservation owing to the change of process energy consumption and 40% as indirect energy conservation attributed to the adjustment of production structure. Next, the latest research progress of some key common technologies in CSI was introduced. Also, the downtrend of energy consumption per ton of crude steel and the potential energy conservation for CSI during 2011-2025 were forecasted. Finally, it is indicated that the key topic of the next 15 years' research on the energy conservation of CSI is the synergistic operation of material flow and energy flow. It could be achieved by the comprehensive study on energy flow network optimization, such as production, allocation, utilization, recovery, reuse, and resource, according to the energy quantity, quality, and user demand following the first and second laws of thermodynamics.
Genomic variation and DNA repair associated with soybean transgenesis: a comparison to cultivars and mutagenized plants.

PubMed

Anderson, Justin E; Michno, Jean-Michel; Kono, Thomas J Y; Stec, Adrian O; Campbell, Benjamin W; Curtin, Shaun J; Stupar, Robert M

2016-05-12

The safety of mutagenized and genetically transformed plants remains a subject of scrutiny. Data gathered and communicated on the phenotypic and molecular variation induced by gene transfer technologies will provide a scientific-based means to rationally address such concerns. In this study, genomic structural variation (e.g. large deletions and duplications) and single nucleotide polymorphism rates were assessed among a sample of soybean cultivars, fast neutron-derived mutants, and five genetically transformed plants developed through Agrobacterium based transformation methods. On average, the number of genes affected by structural variations in transgenic plants was one order of magnitude less than that of fast neutron mutants and two orders of magnitude less than the rates observed between cultivars. Structural variants in transgenic plants, while rare, occurred adjacent to the transgenes, and at unlinked loci on different chromosomes. DNA repair junctions at both transgenic and unlinked sites were consistent with sequence microhomology across breakpoints. The single nucleotide substitution rates were modest in both fast neutron and transformed plants, exhibiting fewer than 100 substitutions genome-wide, while inter-cultivar comparisons identified over one-million single nucleotide polymorphisms. Overall, these patterns provide a fresh perspective on the genomic variation associated with high-energy induced mutagenesis and genetically transformed plants. The genetic transformation process infrequently results in novel genetic variation and these rare events are analogous to genetic variants occurring spontaneously, already present in the existing germplasm, or induced through other types of mutagenesis. It remains unclear how broadly these results can be applied to other crops or transformation methods.
Solar electricity and solar fuels

NASA Astrophysics Data System (ADS)

Spiers, David J.

1989-04-01

The nature of solar radiation and its variation with location is described. The distribution of energy in the solar spectrum places immediate limits on the theoretical efficiency of conversion processes, since practical absorbers cannot convert all wavelengths received to useful energy. The principles of solar energy conversion methods are described. Absorption of solar energy can give rise to direct electrical generation, heating, or chemical change. Electrical generation from sunlight can be achieved by photovoltaic systems directly or by thermal systems which use solar heat to drive a heat engine and generator. The technology used and under research for promising ways of producing electricity or fuel from solar energy is described. Photovoltaic technology is established today for remote area, small power applications, and photovoltaic module sales alone are over 100 million dollars per year at present. The photovoltaic market has grown steadily since the mid-1970's, as prices have fallen continuously. Future energy options are briefly described. The merits of a sustainable energy economy, based on renewable energy resources, including solar energy, are emphasized, as this seems to provide the only hope of eliminating the problems caused by the build-up of atmospheric carbon dioxide, acid rain pollution and nuclear waste disposal. There is no doubt that clean fuels which were derived from solar energy and either did not involve carbon dioxide and used atmospheric carbon dioxide as the source dioxide as the source of carbon would be a worthy ideal. Methods described could one day achieve this.
Hydropeaking in Nordic rivers - combined analysis from effects of changing climate conditions and energy demands to river regimes

NASA Astrophysics Data System (ADS)

Ashraf, Faisal Bin; Marttila, Hannu; Torabi Haghighi, Ali; Alfredsen, Knut; Riml, Joakim; Kløve, Bjørn

2017-04-01

Increasing national and international demands for more flexible management of the energy resources with more non-storable renewables being used in adapting to the ongoing climate change will influence hydropower operations. Damming and regulation practices of river systems causes homogenization of long term river dynamics but also higher temporal sub-daily flow variations i.e. hydropeaking. In Nordic countries, many major rivers and lakes are regulated for hydropower purposes, which have caused considerable changes in river biotic, hydrologic and morphologic structures. Due to rapidly changing energy markets in the Nordic countries (deregulation of the power market and adding of renewable but intermittent sources of energy like, wind, solar, etc.) sub-daily flow conditions are under change within regulated river systems due to the increased demand on hydropower for providing balancing power. However, holistic analysis from changes in energy markets and its effect on sub-daily river regimes is lacking. This study analyzes the effects of hydropeaking on river regime in Finland, Sweden and Norway using long term high resolution data (15 minutes to hourly time interval) from 72 pristine and 136 regulated rivers with large spatial coverage across Fennoscandia. Since the sub-daily discharge variation is masked through the monthly or daily analyzes, in order to quantify these changes high resolution data is needed. In our study we will document, characterize and classify the impacts of sub-daily flow variation due to regulation and climatic variation on various river systems in Fennoscandia. Further, with increasing social demands for ecosystem services in regulated rivers, it is important to evaluate the new demand and update hydropower operation plan accordingly. We will analyse ecological response relationships along gradients of hydrological alteration for the biological communities, processes of river ecosystems and climate boundaries together with considering the new energy demands and consumptions in the Nordic energy market. For assessing sub-daily flow data various already available indices will be used which measure the magnitude of hydropeaking and temporal rate of discharge changes. For the impact quantification, the hydropeaking pressure will be calculated and set for each of the impact class. Also work will be done to formulate some new indices which will specifically quantify sub-daily change in the boreal rivers. We select representative case-studies, future scenarios and develop optimization methods to reduce impacts on aquatic ecosystems and maximizing the economic benefits from hydropower generation for stakeholders.
Diurnal variations of the energy intensity and associated greenhouse gas emissions for activated sludge processes.

PubMed

Emami, Nasir; Sobhani, Reza; Rosso, Diego

2018-04-01

A model was developed for a water resources recovery facility (WRRF) activated sludge process (ASP) in Modified Ludzack-Ettinger (MLE) configuration. Amplification of air requirements and its associated energy consumptions were observed as a result of concurrent circadian variations in ASP influent flow and carbonaceous/nitrogenous constituent concentrations. The indirect carbon emissions associated with the ASP aeration were further amplified due to the simultaneous variations in carbon emissions intensity (kgCO 2,eq (kWh) -1 ) and electricity consumption (kWh). The ratio of peak to minimum increased to 3.4 (for flow), 4.2 (for air flow and energy consumption), and 5.2 (for indirect CO 2,eq emission), which is indicative of strong amplification. Similarly, the energy costs for ASP aeration were further increased due to the concurrency of peak energy consumptions and power demands with time of use peak electricity rates. A comparison between the results of the equilibrium model and observed data from the benchmark WRRF demonstrated under- and over-aeration attributed to the circadian variation in air requirements and limitations associated with the aeration system specification and design.
SU-E-T-285: Dose Variation at Bone in Small-Animal Irradiation: A Monte Carlo Study Using Monoenergetic Photon Beams

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

Vuong, A; Chow, J

Purpose: The aim of this study is to investigate the variation of bone dose on photon beam energy (keV – MeV) in small-animal irradiation. Dosimetry of homogeneous and inhomogeneous phantoms as per the same mouse computed tomography image set were calculated using the DOSCTP and DOSXYZnrc based on the EGSnrc Monte Carlo code. Methods: Monte Carlo simulations for the homogeneous and inhomogeneous mouse phantom irradiated by a 360 degree photon arc were carried out. Mean doses of the bone tissue in the irradiated volumes were calculated at various photon beam energies, ranging from 50 keV to 1.25 MeV. The effectmore » of bone inhomogeneity was examined through the Inhomogeneous Correction Factor (ICF), a dose ratio of the inhomogeneous to the homogeneous medium. Results: From our Monte Carlo results, higher mean bone dose and ICF were found when using kilovoltage photon beams compared to megavoltage. In beam energies ranging from 50 keV to 200 keV, the bone dose was found maximum at 50 keV, and decreased significantly from 2.6 Gy to 0.55 Gy, when 2 Gy was delivered at the center of the phantom (isocenter). Similarly, the ICF were found decreasing from 4.5 to 1 when the photon beam energy was increased from 50 keV to 200 keV. Both mean bone dose and ICF remained at about 0.5 Gy and 1 from 200 keV to 1.25 MeV with insignificant variation, respectively. Conclusion: It is concluded that to avoid high bone dose in the small-animal irradiation, photon beam energy higher than 200 keV should be used with the ICF close to one, and bone dose comparable to the megavoltage beam where photoelectric effect is not dominant.« less
Quadratic Zeeman effect in hydrogen Rydberg states: Rigorous error estimates for energy eigenvalues, energy eigenfunctions, and oscillator strengths

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

Falsaperla, P.; Fonte, G.

1994-10-01

A variational method, based on some results due to T. Kato [Proc. Phys. Soc. Jpn. 4, 334 (1949)], and previously discussed is here applied to the hydrogen atom in uniform magnetic fields of tesla in order to calculate, with a rigorous error estimate, energy eigenvalues, energy eigenfunctions, and oscillator strengths relative to Rydberg states up to just below the field-free ionization threshold. Making use of a basis (parabolic Sturmian basis) with a size varying from 990 up to 5050, we obtain, over the energy range of [minus]190 to [minus]24 cm[sup [minus]1], all of the eigenvalues and a good part ofmore » the oscillator strengths with a remarkable accuracy. This, however, decreases with increasing excitation energy and, thus, above [similar to][minus]24 cm[sup [minus]1], we obtain results of good accuracy only for eigenvalues ranging up to [similar to][minus]12 cm[sup [minus]1].« less
Terahertz wave electro-optic measurements with optical spectral filtering

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

Ilyakov, I. E., E-mail: igor-ilyakov@mail.ru; Shishkin, B. V.; Kitaeva, G. Kh.

We propose electro-optic detection techniques based on variations of the laser pulse spectrum induced during pulse co-propagation with terahertz wave radiation in a nonlinear crystal. Quantitative comparison with two other detection methods is made. Substantial improvement of the sensitivity compared to the standard electro-optic detection technique (at high frequencies) and to the previously shown technique based on laser pulse energy changes is demonstrated in experiment.
The Geomorphology of Puget Sound Beaches

DTIC Science & Technology

2006-10-01

of longer-term climate variations it is referred to as a meteorological residual. An analysis of regional air pressure and water level observations...wave and tidal climate . For further details on the analy- sis rational and methods, see Finlayson (2006) The clustering analysis resulted in four profile...energy compared with incident waves on the Pacific Coast, and (2) the wave climate is tightly coupled with local wind patterns. The direction of
“Martinizing” the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins

PubMed Central

2017-01-01

Solvation is a fundamental driving force in many biological processes including biomolecular recognition and self-assembly, not to mention protein folding, dynamics, and function. The variational implicit solvent method (VISM) is a theoretical tool currently developed and optimized to estimate solvation free energies for systems of very complex topology, such as biomolecules. VISM’s theoretical framework makes it unique because it couples hydrophobic, van der Waals, and electrostatic interactions as a functional of the solvation interface. By minimizing this functional, VISM produces the solvation interface as an output of the theory. In this work, we push VISM to larger scale applications by combining it with coarse-grained solute Hamiltonians adapted from the MARTINI framework, a well-established mesoscale force field for modeling large-scale biomolecule assemblies. We show how MARTINI-VISM (MVISM) compares with atomistic VISM (AVISM) for a small set of proteins differing in size, shape, and charge distribution. We also demonstrate MVISM’s suitability to study the solvation properties of an interesting encounter complex, barnase–barstar. The promising results suggest that coarse-graining the protein with the MARTINI force field is indeed a valuable step to broaden VISM’s and MARTINI’s applications in the near future. PMID:28613904

Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations.

PubMed

Dudding, Travis; Houk, Kendall N

2004-04-20

The catalytic asymmetric thiazolium- and triazolium-catalyzed benzoin condensations of aldehydes and ketones were studied with computational methods. Transition-state geometries were optimized by using Morokuma's IMOMO [integrated MO (molecular orbital) + MO method] variation of ONIOM (n-layered integrated molecular orbital method) with a combination of B3LYP/6-31G(d) and AM1 levels of theory, and final transition-state energies were computed with single-point B3LYP/6-31G(d) calculations. Correlations between experiment and theory were found, and the origins of stereoselection were identified. Thiazolium catalysts were predicted to be less selective then triazolium catalysts, a trend also found experimentally.
Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

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

Shu, Yinan; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu; Hohenstein, Edward G.

2015-01-14

Multireference quantum chemical methods, such as the complete active space self-consistent field (CASSCF) method, have long been the state of the art for computing regions of potential energy surfaces (PESs) where complex, multiconfigurational wavefunctions are required, such as near conical intersections. Herein, we present a computationally efficient alternative to the widely used CASSCF method based on a complete active space configuration interaction (CASCI) expansion built from the state-averaged natural orbitals of configuration interaction singles calculations (CISNOs). This CISNO-CASCI approach is shown to predict vertical excitation energies of molecules with closed-shell ground states similar to those predicted by state averaged (SA)-CASSCFmore » in many cases and to provide an excellent reference for a perturbative treatment of dynamic electron correlation. Absolute energies computed at the CISNO-CASCI level are found to be variationally superior, on average, to other CASCI methods. Unlike SA-CASSCF, CISNO-CASCI provides vertical excitation energies which are both size intensive and size consistent, thus suggesting that CISNO-CASCI would be preferable to SA-CASSCF for the study of systems with multiple excitable centers. The fact that SA-CASSCF and some other CASCI methods do not provide a size intensive/consistent description of excited states is attributed to changes in the orbitals that occur upon introduction of non-interacting subsystems. Finally, CISNO-CASCI is found to provide a suitable description of the PES surrounding a biradicaloid conical intersection in ethylene.« less
An analytic method to account for drag in the Vinti Satellite theory

NASA Technical Reports Server (NTRS)

Watson, J. S.; Mistretta, G. D.; Bonavito, N. L.

1974-01-01

To retain separability in the Vinti theory of earth satellite motion when a nonconservative force such as air drag is considered, a set of variational equations for the orbital elements are introduced, and expressed as functions of the transverse, radial, and normal components of the nonconservative forces acting on the system. In this approach, the Hamiltonian is preserved in form, and remains the total energy, but the initial or boundary conditions and hence the Jacobi constants of the motion advance with time through the variational equations. In particular, the atmospheric density profile is written as a fitted exponential function of the eccentric anomaly, which adheres to tabular data at all altitudes and simultaneously reduced the variational equations to indefinite integrals with closed form evaluations. The values of the limits for any arbitrary time interval are obtained from the Vinti program.
Diagnosis of middle atmosphere chemistry-dynamics interactions

NASA Astrophysics Data System (ADS)

Zhu, X.; Swartz, W. H.; Garcia, R. R.; Chartier, A.; Yee, J. H.; Yue, J.

2017-12-01

We apply the recently developed middle atmosphere climate feedback-response analysis method (MCFRAM) to diagnosing the temperature variations associated with chemistry-dynamics interactions in the middle atmosphere. By using output fields from the Whole Atmosphere Community Climate Model (WACCM) coupled with the measurements, we identify and isolate the distinctive characteristics of different components in the observed temperature variations. Both the temperature trends associated with the anthropogenic forcing and temperature changes associated with natural and internal feedback processes are quantified based on MCFRAM defined partial temperature changes corresponding to localized radiative heating, non-localized chemical heating, eddy transport, and transport by the mean meridional circulation of energy and chemical species. In addition, the temperature responses to variations of CO2, O3, and solar flux have distinctly different spatial structures that can be systematically categorized by the eigenmodes of the generalized damping matrix derived from MCFRAM.
Impact of fission neutron energies on reactor antineutrino spectra

NASA Astrophysics Data System (ADS)

Littlejohn, B. R.; Conant, A.; Dwyer, D. A.; Erickson, A.; Gustafson, I.; Hermanek, K.

2018-04-01

Recent measurements of reactor-produced antineutrino fluxes and energy spectra are inconsistent with models based on measured thermal fission beta spectra. In this paper, we examine the dependence of antineutrino production on fission neutron energy. In particular, the variation of fission product yields with neutron energy has been considered as a possible source of the discrepancies between antineutrino observations and models. In simulations of low-enriched and highly-enriched reactor core designs, we find a substantial fraction of fissions (from 5% to more than 40%) are caused by nonthermal neutrons. Using tabulated evaluations of nuclear fission and decay, we estimate the variation in antineutrino emission by the prominent fission parents U 235 , Pu 239 , and Pu 241 versus neutron energy. The differences in fission neutron energy are found to produce less than 1% variation in detected antineutrino rate per fission of U 235 , Pu 239 , and Pu 241 . Corresponding variations in the antineutrino spectrum are found to be less than 10% below 7 MeV antineutrino energy, smaller than current model uncertainties. We conclude that insufficient modeling of fission neutron energy is unlikely to be the cause of the various reactor anomalies. Our results also suggest that comparisons of antineutrino measurements at low-enriched and highly-enriched reactors can safely neglect the differences in the distributions of their fission neutron energies.
Differences between sliding semi-landmark methods in geometric morphometrics, with an application to human craniofacial and dental variation

PubMed Central

Ivan Perez, S; Bernal, Valeria; Gonzalez, Paula N

2006-01-01

Over the last decade, geometric morphometric methods have been applied increasingly to the study of human form. When too few landmarks are available, outlines can be digitized as series of discrete points. The individual points must be slid along a tangential direction so as to remove tangential variation, because contours should be homologous from subject to subject whereas their individual points need not. This variation can be removed by minimizing either bending energy (BE) or Procrustes distance (D) with respect to a mean reference form. Because these two criteria make different assumptions, it becomes necessary to study how these differences modify the results obtained. We performed bootstrapped-based Goodall's F-test, Foote's measurement, principal component (PC) and discriminant function analyses on human molars and craniometric data to compare the results obtained by the two criteria. Results show that: (1) F-scores and P-values were similar for both criteria; (2) results of Foote's measurement show that both criteria yield different estimates of within- and between-sample variation; (3) there is low correlation between the first PC axes obtained by D and BE; (4) the percentage of correct classification is similar for BE and D, but the ordination of groups along discriminant scores differs between them. The differences between criteria can alter the results when morphological variation in the sample is small, as in the analysis of modern human populations. PMID:16761977
Evolution of sperm structure and energetics in passerine birds

PubMed Central

Rowe, Melissah; Laskemoen, Terje; Johnsen, Arild; Lifjeld, Jan T.

2013-01-01

Spermatozoa exhibit considerable interspecific variability in size and shape. Our understanding of the adaptive significance of this diversity, however, remains limited. Determining how variation in sperm structure translates into variation in sperm performance will contribute to our understanding of the evolutionary diversification of sperm form. Here, using data from passerine birds, we test the hypothesis that longer sperm swim faster because they have more available energy. We found that sperm with longer midpieces have higher levels of intracellular adenosine triphosphate (ATP), but that greater energy reserves do not translate into faster-swimming sperm. Additionally, we found that interspecific variation in sperm ATP concentration is not associated with the level of sperm competition faced by males. Finally, using Bayesian methods, we compared the evolutionary trajectories of sperm morphology and ATP content, and show that both traits have undergone directional evolutionary change. However, in contrast to recent suggestions in other taxa, we show that changes in ATP are unlikely to have preceded changes in morphology in passerine sperm. These results suggest that variable selective pressures are likely to have driven the evolution of sperm traits in different taxa, and highlight fundamental biological differences between taxa with internal and external fertilization, as well as those with and without sperm storage. PMID:23282997
Experimental demonstration of efficient and robust second harmonic generation using the adiabatic temperature gradient method

NASA Astrophysics Data System (ADS)

Dimova, E.; Steflekova, V.; Karatodorov, S.; Kyoseva, E.

2018-03-01

We propose a way of achieving efficient and robust second-harmonic generation. The technique proposed is similar to the adiabatic population transfer in a two-state quantum system with crossing energies. If the phase mismatching changes slowly, e.g., due to a temperature gradient along the crystal, and makes the phase match for second-harmonic generation to occur, then the energy would be converted adiabatically to the second harmonic. As an adiabatic technique, the second-harmonic generation scheme presented is stable to variations in the crystal parameters, as well as in the input light, crystal length, input intensity, wavelength and angle of incidence.
Thermodynamics properties of lanthanide series near melting point-A pseudopotential approach

NASA Astrophysics Data System (ADS)

Suthar, P. H.; Gajjar, P. N.

2018-04-01

The present paper deals with computational study of thermodynamics properties for fifteen elements of lanthanide series. The Helmholtz free energy (F), Internal energy (E) and Entropy (S)have been computed using variational method based on the Gibbs-Bogoliubov (GB) along with Percus-Yevick hard sphere reference system and Gajjar's model potential. The local field correction function proposed by Taylor is applied to introduce the exchange and correlation effects in the study of thermodynamics of these metals. The present results in comparison with available theoretical and experimental are found to be in good agreement and confirm the ability of the model potential.
Hydrophile-lipophile balance of alkyl ethoxylated surfactants as a function of intermolecular energies.

PubMed

Urbina-Villalba, G; Rogel, E; Márquez, M L; Reif, I

1994-06-01

The semiempirical MNDO method has been used in order to examine the variation of the molecular properties of hydrocarbons CnH2n + 2 (with 1 < or = n < or = 19) and ethylene oxide chains CH3(CH2CH2O)mCH3 (with 1 < or = m < or = 19) as a function of their molecular length. Least-square fits of those properties have been calculated, along with two mathematical relations between the hydrophile-lipophile balance of alkyl-phenol ethoxylated surfactants and (1) the ratio of molecular lengths between their lipophilic and hydrophilic branches; (2) the intermolecular energies between the molecules of surfactant, water and hexane.
Lithium Battery Transient Response as a Diagnostic Tool

NASA Astrophysics Data System (ADS)

Denisov, E.; Nigmatullin, R.; Evdokimov, Y.; Timergalina, G.

2018-05-01

Lithium batteries are currently used as the main energy storage for electronic devices. Progress in the field of portable electronic devices is significantly determined by the improvement of their weight/dimensional characteristics and specific capacity. In addition to the high reliability required of lithium batteries, in some critical applications proper diagnostics are required. Corresponding techniques allow prediction and prevention of operation interruption and avoidance of expensive battery replacement, and also provide additional benefits. Many effective diagnostic methods have been suggested; however, most of them require expensive experimental equipment, as well as interruption or strong perturbation of the operating mode. In the framework of this investigation, a simple diagnostic method based on analysis of transient processes is proposed. The transient response is considered as a reaction to an applied load variation that typically corresponds to normal operating conditions for most real applications. The transient response contains the same information as the impedance characteristic for the system operating in linear mode. Taking into account the large number of publications describing the impedance response associated with diagnostic methods, it can be assumed that the transient response contains a sufficient amount of information for creation of effective diagnostic systems. The proposed experimental installation is based on a controlled load, providing current variation, measuring equipment, and data processing electronics. It is proposed to use the second exponent parameters U 2 and β to estimate the state of charge for secondary lithium batteries. The proposed method improves the accuracy and reliability of a set of quantitative parameters associated with electrochemical energy sources.
External electric field effect on the binding energy of a hydrogenic donor impurity in InGaAsP/InP concentric double quantum rings

NASA Astrophysics Data System (ADS)

Hu, Min; Wang, Hailong; Gong, Qian; Wang, Shumin

2018-04-01

Within the framework of effective-mass envelope-function theory, the ground state binding energy of a hydrogenic donor impurity is calculated in the InGaAsP/InP concentric double quantum rings (CDQRs) using the plane wave method. The effects of geometry, impurity position, external electric field and alloy composition on binding energy are considered. It is shown that the peak value of the binding energy appears in two rings with large gap as the donor impurity moves along the radial direction. The binding energy reaches the peak value at the center of ring height when the donor impurity moves along the axial direction. The binding energy shows nonlinear variation with the increase of ring height. With the external electric field applied along the z-axis, the binding energy of the donor impurity located at zi ≥ 0 decreases while that located at zi < 0 increases. In addition, the binding energy decreases with increasing Ga composition, but increases with the increasing As composition.
Variational energy principle for compressible, baroclinic flow. 2: Free-energy form of Hamilton's principle

NASA Technical Reports Server (NTRS)

Schmid, L. A.

1977-01-01

The first and second variations are calculated for the irreducible form of Hamilton's Principle that involves the minimum number of dependent variables necessary to describe the kinetmatics and thermodynamics of inviscid, compressible, baroclinic flow in a specified gravitational field. The form of the second variation shows that, in the neighborhood of a stationary point that corresponds to physically stable flow, the action integral is a complex saddle surface in parameter space. There exists a form of Hamilton's Principle for which a direct solution of a flow problem is possible. This second form is related to the first by a Friedrichs transformation of the thermodynamic variables. This introduces an extra dependent variable, but the first and second variations are shown to have direct physical significance, namely they are equal to the free energy of fluctuations about the equilibrium flow that satisfies the equations of motion. If this equilibrium flow is physically stable, and if a very weak second order integral constraint on the correlation between the fluctuations of otherwise independent variables is satisfied, then the second variation of the action integral for this free energy form of Hamilton's Principle is positive-definite, so the action integral is a minimum, and can serve as the basis for a direct trail and error solution. The second order integral constraint states that the unavailable energy must be maximum at equilibrium, i.e. the fluctuations must be so correlated as to produce a second order decrease in the total unavailable energy.
Evaluation of a Stirling Solar Dynamic System for Lunar Oxygen Production

NASA Technical Reports Server (NTRS)

Colozza, Anthony J.; Wong, Wayne A.

2006-01-01

An evaluation of a solar concentrator-based system for producing oxygen from the lunar regolith was performed. The system utilizes a solar concentrator mirror to provide thermal energy for the oxygen production process as well as thermal energy to power a Stirling heat engine for the production of electricity. The electricity produced is utilized to operate the equipment needed in the oxygen production process. The oxygen production method utilized in the analysis was the hydrogen reduction of ilmenite. Utilizing this method of oxygen production a baseline system design was produced. This baseline system had an oxygen production rate of 0.6 kg/hr with a concentrator mirror size of 5 m. Variations were performed on the baseline design to show how changes in the system size and process rate effected the oxygen production rate.
Electron transport in high aspect ratio semiconductor nanowires and metal-semiconductor interfaces

NASA Astrophysics Data System (ADS)

Sun, Zhuting

We are facing variability problems for modern semiconductor transistors due to the fact that the performances of nominally identical devices in the scale of 10 100 nm could be dramatically different attributed to the small manufacturing variations. Different doping strategies give statistical variations in the number of dopant atom density ND in the channel. The material size gives variations in wire diameter dW. And the immediate environment of the material leads to an additional level of variability. E.g. vacuum-semiconductor interface causes variations in surface state density Ds, metal-semiconductor interface causes variations in Schottky barrier and dielectric semiconductor interface induces dielectric confinement at small scales. To approach these variability problems, I choose Si-doped GaAs nanowires as an example. I investigate transport in Si-doped GaAs nanowire (NW) samples contacted by lithographically patterned Gold-Titanium films as function of temperature T. I find a drastically different temperature dependence between the wire resistance RW, which is relatively weak, and the zero bias resistance RC, which is strong. I show that the data are consistent with a model based on a sharp donor energy level slightly above the bottom of the semiconductor conduction band and develop a simple method for using transport measurements for estimates of the doping density after nanowire growth. I discuss the predictions of effective free carrier density n eff as function of the surface state density Ds and wire size dW. I also describe a correction to the widely used model of Schottky contacts that improves thermodynamic consistency of the Schottky tunnel barrier profile and show that the original theory may underestimate the barrier conductance under certain conditions. I also provide analytical calculations for shallow silicon dopant energy in GaAs crystals, and find the presence of dielectrics (dielectric screening) and free carriers (Coulomb screening) cause a reduction of ionization energy and shift the donor energy level ED upward, accompanying conduction band EC shift downward due to band gap narrowing for doped semiconductor material. The theoretical results are in a reasonable agreement with previous experimental data. I also find that when the material reduces to nanoscale, dielectric confinement and surface depletion compete with both Coulomb screening and dielectric screening that shift the donor level ED down towards the band gap. The calculation should be appropriate for all types of semiconductors and dopant species.
Direct discontinuous Galerkin method and its variations for second order elliptic equations

DOE PAGES

Huang, Hongying; Chen, Zheng; Li, Jin; ...

2016-08-23

In this study, we study direct discontinuous Galerkin method (Liu and Yan in SIAM J Numer Anal 47(1):475–698, 2009) and its variations (Liu and Yan in Commun Comput Phys 8(3):541–564, 2010; Vidden and Yan in J Comput Math 31(6):638–662, 2013; Yan in J Sci Comput 54(2–3):663–683, 2013) for 2nd order elliptic problems. A priori error estimate under energy norm is established for all four methods. Optimal error estimate under L 2 norm is obtained for DDG method with interface correction (Liu and Yan in Commun Comput Phys 8(3):541–564, 2010) and symmetric DDG method (Vidden and Yan in J Comput Mathmore » 31(6):638–662, 2013). A series of numerical examples are carried out to illustrate the accuracy and capability of the schemes. Numerically we obtain optimal (k+1)th order convergence for DDG method with interface correction and symmetric DDG method on nonuniform and unstructured triangular meshes. An interface problem with discontinuous diffusion coefficients is investigated and optimal (k+1)th order accuracy is obtained. Peak solutions with sharp transitions are captured well. Highly oscillatory wave solutions of Helmholz equation are well resolved.« less
Direct discontinuous Galerkin method and its variations for second order elliptic equations

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

Huang, Hongying; Chen, Zheng; Li, Jin

In this study, we study direct discontinuous Galerkin method (Liu and Yan in SIAM J Numer Anal 47(1):475–698, 2009) and its variations (Liu and Yan in Commun Comput Phys 8(3):541–564, 2010; Vidden and Yan in J Comput Math 31(6):638–662, 2013; Yan in J Sci Comput 54(2–3):663–683, 2013) for 2nd order elliptic problems. A priori error estimate under energy norm is established for all four methods. Optimal error estimate under L 2 norm is obtained for DDG method with interface correction (Liu and Yan in Commun Comput Phys 8(3):541–564, 2010) and symmetric DDG method (Vidden and Yan in J Comput Mathmore » 31(6):638–662, 2013). A series of numerical examples are carried out to illustrate the accuracy and capability of the schemes. Numerically we obtain optimal (k+1)th order convergence for DDG method with interface correction and symmetric DDG method on nonuniform and unstructured triangular meshes. An interface problem with discontinuous diffusion coefficients is investigated and optimal (k+1)th order accuracy is obtained. Peak solutions with sharp transitions are captured well. Highly oscillatory wave solutions of Helmholz equation are well resolved.« less
Characterization of a gated fiber-optic-coupled detector for application in clinical electron beam dosimetry

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

Tanyi, James A.; Nitzling, Kevin D.; Lodwick, Camille J.

2011-02-15

Purpose: Assessment of the fundamental dosimetric characteristics of a novel gated fiber-optic-coupled dosimetry system for clinical electron beam irradiation. Methods: The response of fiber-optic-coupled dosimetry system to clinical electron beam, with nominal energy range of 6-20 MeV, was evaluated for reproducibility, linearity, and output dependence on dose rate, dose per pulse, energy, and field size. The validity of the detector system's response was assessed in correspondence with a reference ionization chamber. Results: The fiber-optic-coupled dosimetry system showed little dependence to dose rate variations (coefficient of variation {+-}0.37%) and dose per pulse changes (with 0.54% of reference chamber measurements). The reproducibilitymore » of the system was {+-}0.55% for dose fractions of {approx}100 cGy. Energy dependence was within {+-}1.67% relative to the reference ionization chamber for the 6-20 MeV nominal electron beam energy range. The system exhibited excellent linear response (R{sup 2}=1.000) compared to reference ionization chamber in the dose range of 1-1000 cGy. The output factors were within {+-}0.54% of the corresponding reference ionization chamber measurements. Conclusions: The dosimetric properties of the gated fiber-optic-coupled dosimetry system compare favorably to the corresponding reference ionization chamber measurements and show considerable potential for applications in clinical electron beam radiotherapy.« less
Energy-dependent intensity variation of the persistent X-ray emission of magnetars observed with Suzaku

NASA Astrophysics Data System (ADS)

Nakagawa, Yujin; Ebisawa, Ken; Enoto, Teruaki

2018-03-01

The emission mechanism of magnetars is still controversial even though various observational and theoretical studies have been made. In order to investigate mechanisms of both the persistent X-ray emission and the burst emission of the magnetars, we propose a model in which the persistent X-ray emission consists of numerous micro-bursts of various sizes. If this model is correct, root mean square (rms) intensity variations of the persistent emission would exceed the values expected from the Poisson distribution. Using Suzaku archive data of 11 magnetars (22 observations), the rms intensity variations were calculated from 0.2 keV to 70 keV. As a result, we found significant excess rms intensity variations from all 11 magnetars. We suppose that numerous micro-bursts constituting the persistent X-ray emission cause the observed variations, suggesting that the persistent X-ray emission and the burst emission have identical emission mechanisms. In addition, we found that the rms intensity variations clearly increase toward higher energy bands for four magnetars (six observations). The energy-dependent rms intensity variations imply that the soft thermal component and the hard X-ray component are emitted from different regions far apart from each other.
Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

NASA Astrophysics Data System (ADS)

DePrince, A. Eugene; Mazziotti, David A.

2010-01-01

The parametric variational two-electron reduced-density-matrix (2-RDM) method is applied to computing electronic correlation energies of medium-to-large molecular systems by exploiting the spatial locality of electron correlation within the framework of the cluster-in-molecule (CIM) approximation [S. Li et al., J. Comput. Chem. 23, 238 (2002); J. Chem. Phys. 125, 074109 (2006)]. The 2-RDMs of individual molecular fragments within a molecule are determined, and selected portions of these 2-RDMs are recombined to yield an accurate approximation to the correlation energy of the entire molecule. In addition to extending CIM to the parametric 2-RDM method, we (i) suggest a more systematic selection of atomic-orbital domains than that presented in previous CIM studies and (ii) generalize the CIM method for open-shell quantum systems. The resulting method is tested with a series of polyacetylene molecules, water clusters, and diazobenzene derivatives in minimal and nonminimal basis sets. Calculations show that the computational cost of the method scales linearly with system size. We also compute hydrogen-abstraction energies for a series of hydroxyurea derivatives. Abstraction of hydrogen from hydroxyurea is thought to be a key step in its treatment of sickle cell anemia; the design of hydroxyurea derivatives that oxidize more rapidly is one approach to devising more effective treatments.

Resummation of divergent perturbation series: Application to the vibrational states of H{sub 2}CO molecule

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

Duchko, A. N.; V.E. Zuev Institute of Atmospheric Optics, Tomsk; Bykov, A. D., E-mail: adbykov@rambler.ru

2015-10-21

Large-order Rayleigh–Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H{sub 2}CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonancemore » mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm{sup −1}), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.« less
A Variational Monte Carlo Approach to Atomic Structure

ERIC Educational Resources Information Center

Davis, Stephen L.

2007-01-01

The practicality and usefulness of variational Monte Carlo calculations to atomic structure are demonstrated. It is found to succeed in quantitatively illustrating electron shielding, effective nuclear charge, l-dependence of the orbital energies, and singlet-tripetenergy splitting and ionization energy trends in atomic structure theory.
Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

PubMed

Maradzike, Elvis; Gidofalvi, Gergely; Turney, Justin M; Schaefer, Henry F; DePrince, A Eugene

2017-09-12

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix (2-RDM)-driven complete active space self-consistent field (CASSCF) method. The active-space 2-RDM is determined using a semidefinite programing (SDP) algorithm built upon an augmented Lagrangian formalism. Expressions for analytic gradients are simplified by the fact that the Lagrangian is stationary with respect to variations in both the primal and the dual solutions to the SDP problem. Orbital response contributions to the gradient are identical to those that arise in conventional CASSCF methods in which the electronic structure of the active space is described by a full configuration interaction (CI) wave function. We explore the relative performance of variational 2-RDM (v2RDM)- and CI-driven CASSCF for the equilibrium geometries of 20 small molecules. When enforcing two-particle N-representability conditions, full-valence v2RDM-CASSCF-optimized bond lengths display a mean unsigned error of 0.0060 Å and a maximum unsigned error of 0.0265 Å, relative to those obtained from full-valence CI-CASSCF. When enforcing partial three-particle N-representability conditions, the mean and maximum unsigned errors are reduced to only 0.0006 and 0.0054 Å, respectively. For these same molecules, full-valence v2RDM-CASSCF bond lengths computed in the cc-pVQZ basis set deviate from experimentally determined ones on average by 0.017 and 0.011 Å when enforcing two- and three-particle conditions, respectively, whereas CI-CASSCF displays an average deviation of 0.010 Å. The v2RDM-CASSCF approach with two-particle conditions is also applied to the equilibrium geometry of pentacene; optimized bond lengths deviate from those derived from experiment, on average, by 0.015 Å when using a cc-pVDZ basis set and a (22e,22o) active space.
Optimal energy-splitting method for an open-loop liquid crystal adaptive optics system.

PubMed

Cao, Zhaoliang; Mu, Quanquan; Hu, Lifa; Liu, Yonggang; Peng, Zenghui; Yang, Qingyun; Meng, Haoran; Yao, Lishuang; Xuan, Li

2012-08-13

A waveband-splitting method is proposed for open-loop liquid crystal adaptive optics systems (LC AOSs). The proposed method extends the working waveband, splits energy flexibly, and improves detection capability. Simulated analysis is performed for a waveband in the range of 350 nm to 950 nm. The results show that the optimal energy split is 7:3 for the wavefront sensor (WFS) and for the imaging camera with the waveband split into 350 nm to 700 nm and 700 nm to 950 nm, respectively. A validation experiment is conducted by measuring the signal-to-noise ratio (SNR) of the WFS and the imaging camera. The results indicate that for the waveband-splitting method, the SNR of WFS is approximately equal to that of the imaging camera with a variation in the intensity. On the other hand, the SNR of the WFS is significantly different from that of the imaging camera for the polarized beam splitter energy splitting scheme. Therefore, the waveband-splitting method is more suitable for an open-loop LC AOS. An adaptive correction experiment is also performed on a 1.2-meter telescope. A star with a visual magnitude of 4.45 is observed and corrected and an angular resolution ability of 0.31″ is achieved. A double star with a combined visual magnitude of 4.3 is observed as well, and its two components are resolved after correction. The results indicate that the proposed method can significantly improve the detection capability of an open-loop LC AOS.
Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

PubMed

Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

2008-01-01

A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.
Is flat fielding safe for precision CCD astronomy?

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

Baumer, Michael; Davis, Christopher P.; Roodman, Aaron

The ambitious goals of precision cosmology with wide-field optical surveys such as the Dark Energy Survey (DES) and the Large Synoptic Survey Telescope (LSST) demand precision CCD astronomy as their foundation. This in turn requires an understanding of previously uncharacterized sources of systematic error in CCD sensors, many of which manifest themselves as static effective variations in pixel area. Such variation renders a critical assumption behind the traditional procedure of flat fielding—that a sensor's pixels comprise a uniform grid—invalid. In this work, we present a method to infer a curl-free model of a sensor's underlying pixel grid from flat-field images,more » incorporating the superposition of all electrostatic sensor effects—both known and unknown—present in flat-field data. We use these pixel grid models to estimate the overall impact of sensor systematics on photometry, astrometry, and PSF shape measurements in a representative sensor from the Dark Energy Camera (DECam) and a prototype LSST sensor. Applying the method to DECam data recovers known significant sensor effects for which corrections are currently being developed within DES. For an LSST prototype CCD with pixel-response non-uniformity (PRNU) of 0.4%, we find the impact of "improper" flat fielding on these observables is negligible in nominal .7'' seeing conditions. Furthermore, these errors scale linearly with the PRNU, so for future LSST production sensors, which may have larger PRNU, our method provides a way to assess whether pixel-level calibration beyond flat fielding will be required.« less
Is flat fielding safe for precision CCD astronomy?

DOE PAGES

Baumer, Michael; Davis, Christopher P.; Roodman, Aaron

2017-07-06

The ambitious goals of precision cosmology with wide-field optical surveys such as the Dark Energy Survey (DES) and the Large Synoptic Survey Telescope (LSST) demand precision CCD astronomy as their foundation. This in turn requires an understanding of previously uncharacterized sources of systematic error in CCD sensors, many of which manifest themselves as static effective variations in pixel area. Such variation renders a critical assumption behind the traditional procedure of flat fielding—that a sensor's pixels comprise a uniform grid—invalid. In this work, we present a method to infer a curl-free model of a sensor's underlying pixel grid from flat-field images,more » incorporating the superposition of all electrostatic sensor effects—both known and unknown—present in flat-field data. We use these pixel grid models to estimate the overall impact of sensor systematics on photometry, astrometry, and PSF shape measurements in a representative sensor from the Dark Energy Camera (DECam) and a prototype LSST sensor. Applying the method to DECam data recovers known significant sensor effects for which corrections are currently being developed within DES. For an LSST prototype CCD with pixel-response non-uniformity (PRNU) of 0.4%, we find the impact of "improper" flat fielding on these observables is negligible in nominal .7'' seeing conditions. Furthermore, these errors scale linearly with the PRNU, so for future LSST production sensors, which may have larger PRNU, our method provides a way to assess whether pixel-level calibration beyond flat fielding will be required.« less
Mirror symmetry of ions and electron temperature variations within the dusty dynamo layer of the auroral ionosphere

NASA Astrophysics Data System (ADS)

Timofeev, Evgeny; Kangas, Jorma; Vallinkoski, Matti

Quasi-periodic (consisting of a dozen electro-thermal structures, ETS) variations of ionospheric parameters during April, 10 and March, 23 1988 substorms were investigated using the data of EISCAT radars in Tromso. These variations were measured at the lower edge of dynamo-layer 106 km and include the ion and electron temperature, electron density and ionospheric electric field; all data were smoothed out using moving average with optimal lag window. It was shown that: 1) ETS clusters are observed when value of the electric field is < 10 mV/m and average electron density is about (5-10)*10 (4) /sm (3) , 2) For each ETS the envelop demonstrate the so called mirror symmetry, that is antiphased variations of the ion and electron temperature (when Ti increases and Te decreases), 3) The symmetry breaks when the electric field is larger than FB instability threshold (15-20 mVm), 4) The periods of these variations is in the range of 3-10 min, 5) The self-similarity of the scales is observed: smaller scales are included into the larger scales, 6) Temperature variations were accompanied by the electric field variations with amplitude of 4-7 mV/m, 7) Large scale structures (and sometimes dyads formed by two subsequent structures) were accompanied by the electric field rotation up to the whole circle. Specific ETS and plasma parameters variations can be interpreted as a result of Ekman-type instability in the dusty plasma of the dynamo layer. The mirror symmetry of plasma temperature variations is an evidence of a partial blocking of energy transfer between the ions and electrons at low values of the external electric field (below FB instability threshold) because the main energy in such a kind of plasma is attributed to dusty macro-particles (Fortov et al., 2010). Under these conditions the time scale of the dust particle energy variations are considerably larger than the corresponding scales of the temperature variations. According to our previous results (Timofeev et al, 2009-2013) the coherent increase of correlation coefficient (CC) of plasma temperature time variations and smoothed value of the electric field means that the CC can be used as an indicator of the ETS "rigidity" (hence the energy and charge of macro-particles). We used this coherence to estimate the time scale of the macro-particles energy growth (during preliminary phase of March 23, 1988 substorm) and get values of 12-19 min. In the present study we used the same event to estimate the time scale of the plasma temperatures mirror variations and obtained that they are at least 2-3 times shorter. Such a difference in the time scale determines the ETS formation. Finally, after FB instability excitation the electrons can quickly exchange their energy with plasmons, so that the mirror symmetry in temperature variations breaks down.
Absorption effects in electron-sulfur-dioxide collisions

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

Machado, L. E.; Sugohara, R. T.; Santos, A. S. dos

2011-09-15

A joint experimental-theoretical study on electron-SO{sub 2} collisions in the low and intermediate energy range is reported. More specifically, experimental elastic differential, integral, and momentum transfer cross sections in absolute scale are measured in the 100-1000 eV energy range using the relative-flow technique. Calculated elastic differential, integral, and momentum transfer cross sections as well as grand-total and total absorption cross sections are also presented in the 1-1000 eV energy range. A complex optical potential is used to represent the electron-molecule interaction dynamics, whereas the Schwinger variational iterative method combined with the distorted-wave approximation is used to solve the scattering equations.more » Comparison of the present results is made with the theoretical and experimental results available in the literature.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)

Dernotte, Jeremie; Dec, John E.; Ji, Chunsheng

A detailed understanding of the various factors affecting the trends in gross-indicated thermal efficiency with changes in key operating parameters has been carried out, applied to a one-liter displacement single-cylinder boosted Low-Temperature Gasoline Combustion (LTGC) engine. This work systematically investigates how the supplied fuel energy splits into the following four energy pathways: gross-indicated thermal efficiency, combustion inefficiency, heat transfer and exhaust losses, and how this split changes with operating conditions. Additional analysis is performed to determine the influence of variations in the ratio of specific heat capacities (γ) and the effective expansion ratio, related to the combustion-phasing retard (CA50), onmore » the energy split. Heat transfer and exhaust losses are computed using multiple standard cycle analysis techniques. Furthermore, the various methods are evaluated in order to validate the trends.« less
Modelisation temporelle de la consommation electrique en analyse du cycle de vie appliquee au contexte des TIC

NASA Astrophysics Data System (ADS)

Maurice, Elsa

Fossil fuels are a scarce energy resource. Since the industrial revolution, mankind uses and abuses of non-renewable energies. They are responsible for many environmental damages. The production of energy is one of the main challenges for a global sustainable development. In our society, we can witness an exponential increase of the usage of the systems of Information and Communication Technologies (ICT) such as Internet, phone calls, etc. The ICT development allows the creation and optimization of many smart systems, the pooling of services, and it also helps damping the climate change. However, because of their electric consumption, the ICT are also responsible for some green house gases (GHG) emissions: 3% in total. This fact gives them the willingness to change in order to limit their GHG emissions. In order to properly evaluate and optimize the ICT services, it is necessary to use some methods of evaluation that comply with the specificity of these systems. Currently, the methods used to evaluate the GHG emissions are not adapted to dynamic systems, which include the ICT systems. The variations of the production of electricity in a day or even a month are not yet taken into account. This problem is far from being restricted to the modelling of GHG emissions, it widens to the global variation in production and consumption of electricity. The Life Cycle Assessment (LCA) method grants useful and complete tools to analyse their environmental impacts, but, as with the GHG computation methods, it should be dynamically adapted. In the ICT framework, the first step to solve this LCA problem is to be able to model the variations in time of the electricity production. This master thesis introduces a new way to include the variation in time of the consumption and production of electricity in LCA methods. First, it generates an historical hourly database of the electricity production and import-export of three Canadian states: Alberta, Ontario and Quebec. Then it develops a model in function of time to predict their electricity consumption. This study is done for a project implementing a " cloud computing " service in between these states. The consumption model then provides information to optimize the best place and time to make use of ICT services such as Internet messaging or server maintenance. This first-ever implementation of time parameter allows more precision and vision in LCA data. The disintegration of electrical inventory flows in LCA refines the effects of the electricity production both historically and in real time. Some short-term predictions for the state of Quebec electrical exportations and importations were also computed in this thesis. The goal is to foresee and optimize in real time the ICT services use. The origin of a kilowatt-hour consumed in Quebec depends on the import-export variable with its surrounding states. This parameter relies mainly on the price of the electricity, the weather and the need for the state of Quebec in energy. This allows to plot a time-varying estimate of the environmental consequences for the consumption of a kilowatt-hour in Quebec. This can then be used to limit the GHG emission of ICT services like " cloud-computing " or " smart-grids ". A smart trade-off between electricity consumption and environmental issues will lead to a more efficient sustainable development.
Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

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

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G.

Here, pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition statemore » theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional–potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.« less
Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

DOE PAGES

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G.

2016-02-03

Here, pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition statemore » theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional–potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.« less
Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

PubMed

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

2016-03-02

Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.
Simultaneous Tumor Segmentation, Image Restoration, and Blur Kernel Estimation in PET Using Multiple Regularizations

PubMed Central

Li, Laquan; Wang, Jian; Lu, Wei; Tan, Shan

2016-01-01

Accurate tumor segmentation from PET images is crucial in many radiation oncology applications. Among others, partial volume effect (PVE) is recognized as one of the most important factors degrading imaging quality and segmentation accuracy in PET. Taking into account that image restoration and tumor segmentation are tightly coupled and can promote each other, we proposed a variational method to solve both problems simultaneously in this study. The proposed method integrated total variation (TV) semi-blind de-convolution and Mumford-Shah segmentation with multiple regularizations. Unlike many existing energy minimization methods using either TV or L2 regularization, the proposed method employed TV regularization over tumor edges to preserve edge information, and L2 regularization inside tumor regions to preserve the smooth change of the metabolic uptake in a PET image. The blur kernel was modeled as anisotropic Gaussian to address the resolution difference in transverse and axial directions commonly seen in a clinic PET scanner. The energy functional was rephrased using the Γ-convergence approximation and was iteratively optimized using the alternating minimization (AM) algorithm. The performance of the proposed method was validated on a physical phantom and two clinic datasets with non-Hodgkin’s lymphoma and esophageal cancer, respectively. Experimental results demonstrated that the proposed method had high performance for simultaneous image restoration, tumor segmentation and scanner blur kernel estimation. Particularly, the recovery coefficients (RC) of the restored images of the proposed method in the phantom study were close to 1, indicating an efficient recovery of the original blurred images; for segmentation the proposed method achieved average dice similarity indexes (DSIs) of 0.79 and 0.80 for two clinic datasets, respectively; and the relative errors of the estimated blur kernel widths were less than 19% in the transversal direction and 7% in the axial direction. PMID:28603407
Evidence for Interannual to Decadal Variations in Hadley and Walker Circulations and Links to Water and Energy Fluxes

NASA Technical Reports Server (NTRS)

Robertson, Franklin; Bosilovich, Michael; Miller, Timothy

2007-01-01

Mass and energy transports associated with the Hadley and Walker circulations are important components of the earth s climate system and are strongly linked to hydrologic processes. Interannual to decadal variation in these flows likely signify a combination of natural climate noise as well as a response to anthropgenic forcing. There remains considerable uncertainty in quantifying variations in these flows. Evidence in the surface pressure record supports a weakening of the Walker circulation over the Pacific in recent decades. Conversely the NCEP / NCAR and ERA 40 reanalyses indicate that the Hadley circulation has increased in strength over the last two decades, though these analyses depict significantly different mass circulation changes. Interestingly, the NCEP - II / DOE reanalysis contains essentially no Hadley circulation changes. Most climate model integrations anticipate a weakening of both tropical circulations associated with stronger static stability. Clearly there is much uncertainty not only with the mass transports, but also how they are linked to water and energy balance of the planet through variations in turbulent heat and radiative fluxes and horizontal exports / imports of energy. Here we examine heat and water budget variations from a number of reanalysis products and focus on the linear and nonlinear response of ENSO warm and cold events as opportunities to study budget variations over the past 15-20 years. Our analysis addresses such questions as To what extent do Hadley and Walker Cell variations compensate each other on mass and energy transport? Do static stability adjustments appear to constrain fractional precipitation response vs. fractional water vapor response? We appeal to constraints offered by GPCP precipitation, SSWI ocean evaporation estimates, and ISCCP-FD radiative fluxes, and other satellite data sets to interpret and confirm reanalysis-based diagnostics. Using our findings we also attempt to place in context the recent findings that tropical ocean evaporation increased by order 5% or more during the 1990s, reconciling this with GPCP precipitation variations.
Research on the Energy Characteristics of Battlefield Blasting Noise Based on Wavelet Packet

NASA Astrophysics Data System (ADS)

Ding, Kai; Yan, Shoucheng; Zhu, Yichao; Zhao, Ming; Mei, Bi

2017-12-01

When the acoustic fuse of smart landmines tries to detect and recognize a ground vehicle target, it is usually affected by gun shooting, explosive blasting or other similar noises on the actual battlefield. To improve the target recognition of smart landmines, it would be necessary to study the characteristics of these acoustic signals. Using sample data of the shooting noise of a certain type of rifle, the blasting noise of TNT, and the acoustic signals of a certain type of WAV, the energy characteristics of these noise signals are compared and analyzed. The result shows that the wavelet-packet energy method is effective in describing the characteristics of these acoustic signals with distinct intertype variations, and the frequency at the peak energy value can serve as a signature parameter for recognizing battlefield blasting noise signals from vehicle target signals.
Binding energy and photoionization cross-section of hydrogen-like donor impurity in strongly oblate ellipsoidal quantum dot

NASA Astrophysics Data System (ADS)

Hayrapetyan, D. B.; Ohanyan, G. L.; Baghdasaryan, D. A.; Sarkisyan, H. A.; Baskoutas, S.; Kazaryan, E. M.

2018-01-01

Hydrogen-like donor impurity states in strongly oblate ellipsoidal quantum dot have been studied. The hydrogen-like donor impurity states are investigated within the framework of variational method. The trial wave function constructed on the base of wave functions of the system without impurity. The dependence of the energy and binding energy for the ground and first excited states on the geometrical parameters of the ellipsoidal quantum dot and on the impurity position have been calculated. The behavior of the oscillator strength for different angles of incident light and geometrical parameters have been revealed. Photoionization cross-section of the electron transitions from the impurity ground state to the size-quantized ground and first excited states have been studied. The effects of impurity position and the geometrical parameters of the ellipsoidal quantum dot on the photoionization cross section dependence on the photon energy have been considered.
In operando quantitation of Li concentration for a commercial Li-ion rechargeable battery using high-energy X-ray Compton scattering.

PubMed

Suzuki, Kosuke; Suzuki, Ayahito; Ishikawa, Taiki; Itou, Masayoshi; Yamashige, Hisao; Orikasa, Yuki; Uchimoto, Yoshiharu; Sakurai, Yoshiharu; Sakurai, Hiroshi

2017-09-01

Compton scattering is one of the most promising probes for quantitating Li under in operando conditions, since high-energy X-rays, which have high penetration power, are used as the incident beam and the Compton-scattered energy spectrum has specific line-shapes for each element. An in operando quantitation method to determine the Li composition in electrodes has been developed by using line-shape (S-parameter) analysis of the Compton-scattered energy spectrum. In this study, S-parameter analysis has been applied to a commercial coin cell Li-ion rechargeable battery and the variation of the S-parameters during the charge/discharge cycle at the positive and negative electrodes has been obtained. By using calibration curves for Li composition in the electrodes, the change in Li composition of the positive and negative electrodes has been determined using the S-parameters simultaneously.
Energy distribution analysis in boosted HCCI-like / LTGC engines – Understanding the trade-offs to maximize the thermal efficiency

DOE PAGES

Dernotte, Jeremie; Dec, John E.; Ji, Chunsheng

2015-04-14

A detailed understanding of the various factors affecting the trends in gross-indicated thermal efficiency with changes in key operating parameters has been carried out, applied to a one-liter displacement single-cylinder boosted Low-Temperature Gasoline Combustion (LTGC) engine. This work systematically investigates how the supplied fuel energy splits into the following four energy pathways: gross-indicated thermal efficiency, combustion inefficiency, heat transfer and exhaust losses, and how this split changes with operating conditions. Additional analysis is performed to determine the influence of variations in the ratio of specific heat capacities (γ) and the effective expansion ratio, related to the combustion-phasing retard (CA50), onmore » the energy split. Heat transfer and exhaust losses are computed using multiple standard cycle analysis techniques. Furthermore, the various methods are evaluated in order to validate the trends.« less

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