Regularity for Fully Nonlinear Elliptic Equations with Oblique Boundary Conditions

NASA Astrophysics Data System (ADS)

Li, Dongsheng; Zhang, Kai

2018-06-01

In this paper, we obtain a series of regularity results for viscosity solutions of fully nonlinear elliptic equations with oblique derivative boundary conditions. In particular, we derive the pointwise C α, C 1,α and C 2,α regularity. As byproducts, we also prove the A-B-P maximum principle, Harnack inequality, uniqueness and solvability of the equations.

MC 2 -3: Multigroup Cross Section Generation Code for Fast Reactor Analysis

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

Lee, Changho; Yang, Won Sik

This paper presents the methods and performance of the MC2 -3 code, which is a multigroup cross-section generation code for fast reactor analysis, developed to improve the resonance self-shielding and spectrum calculation methods of MC2 -2 and to simplify the current multistep schemes generating region-dependent broad-group cross sections. Using the basic neutron data from ENDF/B data files, MC2 -3 solves the consistent P1 multigroup transport equation to determine the fundamental mode spectra for use in generating multigroup neutron cross sections. A homogeneous medium or a heterogeneous slab or cylindrical unit cell problem is solved in ultrafine (2082) or hyperfine (~400more » 000) group levels. In the resolved resonance range, pointwise cross sections are reconstructed with Doppler broadening at specified temperatures. The pointwise cross sections are directly used in the hyperfine group calculation, whereas for the ultrafine group calculation, self-shielded cross sections are prepared by numerical integration of the pointwise cross sections based upon the narrow resonance approximation. For both the hyperfine and ultrafine group calculations, unresolved resonances are self-shielded using the analytic resonance integral method. The ultrafine group calculation can also be performed for a two-dimensional whole-core problem to generate region-dependent broad-group cross sections. Verification tests have been performed using the benchmark problems for various fast critical experiments including Los Alamos National Laboratory critical assemblies; Zero-Power Reactor, Zero-Power Physics Reactor, and Bundesamt für Strahlenschutz experiments; Monju start-up core; and Advanced Burner Test Reactor. Verification and validation results with ENDF/B-VII.0 data indicated that eigenvalues from MC2 -3/DIF3D agreed well with Monte Carlo N-Particle5 MCNP5 or VIM Monte Carlo solutions within 200 pcm and regionwise one-group fluxes were in good agreement with Monte Carlo solutions.« less

Mixed mimetic spectral element method for Stokes flow: A pointwise divergence-free solution

NASA Astrophysics Data System (ADS)

Kreeft, Jasper; Gerritsma, Marc

2013-05-01

In this paper we apply the recently developed mimetic discretization method to the mixed formulation of the Stokes problem in terms of vorticity, velocity and pressure. The mimetic discretization presented in this paper and in Kreeft et al. [51] is a higher-order method for curvilinear quadrilaterals and hexahedrals. Fundamental is the underlying structure of oriented geometric objects, the relation between these objects through the boundary operator and how this defines the exterior derivative, representing the grad, curl and div, through the generalized Stokes theorem. The mimetic method presented here uses the language of differential k-forms with k-cochains as their discrete counterpart, and the relations between them in terms of the mimetic operators: reduction, reconstruction and projection. The reconstruction consists of the recently developed mimetic spectral interpolation functions. The most important result of the mimetic framework is the commutation between differentiation at the continuous level with that on the finite dimensional and discrete level. As a result operators like gradient, curl and divergence are discretized exactly. For Stokes flow, this implies a pointwise divergence-free solution. This is confirmed using a set of test cases on both Cartesian and curvilinear meshes. It will be shown that the method converges optimally for all admissible boundary conditions.

An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2007-01-01

In this work, we present a new set of basis functions, de ned over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also de ned over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present a new set of basis functions, defined over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also defined over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

An iterative solver for the 3D Helmholtz equation

NASA Astrophysics Data System (ADS)

Belonosov, Mikhail; Dmitriev, Maxim; Kostin, Victor; Neklyudov, Dmitry; Tcheverda, Vladimir

2017-09-01

We develop a frequency-domain iterative solver for numerical simulation of acoustic waves in 3D heterogeneous media. It is based on the application of a unique preconditioner to the Helmholtz equation that ensures convergence for Krylov subspace iteration methods. Effective inversion of the preconditioner involves the Fast Fourier Transform (FFT) and numerical solution of a series of boundary value problems for ordinary differential equations. Matrix-by-vector multiplication for iterative inversion of the preconditioned matrix involves inversion of the preconditioner and pointwise multiplication of grid functions. Our solver has been verified by benchmarking against exact solutions and a time-domain solver.

A note on the accuracy of spectral method applied to nonlinear conservation laws

NASA Technical Reports Server (NTRS)

Shu, Chi-Wang; Wong, Peter S.

1994-01-01

Fourier spectral method can achieve exponential accuracy both on the approximation level and for solving partial differential equations if the solutions are analytic. For a linear partial differential equation with a discontinuous solution, Fourier spectral method produces poor point-wise accuracy without post-processing, but still maintains exponential accuracy for all moments against analytic functions. In this note we assess the accuracy of Fourier spectral method applied to nonlinear conservation laws through a numerical case study. We find that the moments with respect to analytic functions are no longer very accurate. However the numerical solution does contain accurate information which can be extracted by a post-processing based on Gegenbauer polynomials.

Measurement of entropy generation within bypass transitional flow

NASA Astrophysics Data System (ADS)

Skifton, Richard; Budwig, Ralph; McEligot, Donald; Crepeau, John

2012-11-01

A flat plate made from quartz was submersed in the Idaho National Laboratory's Matched Index of Refraction (MIR) flow facility. PIV was utilized to capture spatial vectors maps at near wall locations with five to ten points within the viscous sublayer. Entropy generation was calculated directly from measured velocity fluctuation derivatives. Two flows were studied: a zero pressure gradient and an adverse pressure gradient (β = -0.039). The free stream turbulence intensity to drive bypass transition ranged between 3% (near trailing edge) and 8% (near leading edge). The pointwise entropy generation rate will be utilized as a design parameter to systematically reduce losses. As a second observation, the pointwise entropy can be shown to predict the onset of transitional flow. This research was partially supported by the DOE EPSCOR program, grant DE-SC0004751 and by the Idaho National Laboratory. Center for Advanced Energy Studies.

Pion distribution amplitude from lattice QCD.

PubMed

Cloët, I C; Chang, L; Roberts, C D; Schmidt, S M; Tandy, P C

2013-08-30

A method is explained through which a pointwise accurate approximation to the pion's valence-quark distribution amplitude (PDA) may be obtained from a limited number of moments. In connection with the single nontrivial moment accessible in contemporary simulations of lattice-regularized QCD, the method yields a PDA that is a broad concave function whose pointwise form agrees with that predicted by Dyson-Schwinger equation analyses of the pion. Under leading-order evolution, the PDA remains broad to energy scales in excess of 100 GeV, a feature which signals persistence of the influence of dynamical chiral symmetry breaking. Consequently, the asymptotic distribution φπ(asy)(x) is a poor approximation to the pion's PDA at all such scales that are either currently accessible or foreseeable in experiments on pion elastic and transition form factors. Thus, related expectations based on φ φπ(asy)(x) should be revised.

Rigorous Statistical Bounds in Uncertainty Quantification for One-Layer Turbulent Geophysical Flows

NASA Astrophysics Data System (ADS)

Qi, Di; Majda, Andrew J.

2018-04-01

Statistical bounds controlling the total fluctuations in mean and variance about a basic steady-state solution are developed for the truncated barotropic flow over topography. Statistical ensemble prediction is an important topic in weather and climate research. Here, the evolution of an ensemble of trajectories is considered using statistical instability analysis and is compared and contrasted with the classical deterministic instability for the growth of perturbations in one pointwise trajectory. The maximum growth of the total statistics in fluctuations is derived relying on the statistical conservation principle of the pseudo-energy. The saturation bound of the statistical mean fluctuation and variance in the unstable regimes with non-positive-definite pseudo-energy is achieved by linking with a class of stable reference states and minimizing the stable statistical energy. Two cases with dependence on initial statistical uncertainty and on external forcing and dissipation are compared and unified under a consistent statistical stability framework. The flow structures and statistical stability bounds are illustrated and verified by numerical simulations among a wide range of dynamical regimes, where subtle transient statistical instability exists in general with positive short-time exponential growth in the covariance even when the pseudo-energy is positive-definite. Among the various scenarios in this paper, there exist strong forward and backward energy exchanges between different scales which are estimated by the rigorous statistical bounds.

Detection of Functional Change Using Cluster Trend Analysis in Glaucoma.

PubMed

Gardiner, Stuart K; Mansberger, Steven L; Demirel, Shaban

2017-05-01

Global analyses using mean deviation (MD) assess visual field progression, but can miss localized changes. Pointwise analyses are more sensitive to localized progression, but more variable so require confirmation. This study assessed whether cluster trend analysis, averaging information across subsets of locations, could improve progression detection. A total of 133 test-retest eyes were tested 7 to 10 times. Rates of change and P values were calculated for possible re-orderings of these series to generate global analysis ("MD worsening faster than x dB/y with P < y"), pointwise and cluster analyses ("n locations [or clusters] worsening faster than x dB/y with P < y") with specificity exactly 95%. These criteria were applied to 505 eyes tested over a mean of 10.5 years, to find how soon each detected "deterioration," and compared using survival models. This was repeated including two subsequent visual fields to determine whether "deterioration" was confirmed. The best global criterion detected deterioration in 25% of eyes in 5.0 years (95% confidence interval [CI], 4.7-5.3 years), compared with 4.8 years (95% CI, 4.2-5.1) for the best cluster analysis criterion, and 4.1 years (95% CI, 4.0-4.5) for the best pointwise criterion. However, for pointwise analysis, only 38% of these changes were confirmed, compared with 61% for clusters and 76% for MD. The time until 25% of eyes showed subsequently confirmed deterioration was 6.3 years (95% CI, 6.0-7.2) for global, 6.3 years (95% CI, 6.0-7.0) for pointwise, and 6.0 years (95% CI, 5.3-6.6) for cluster analyses. Although the specificity is still suboptimal, cluster trend analysis detects subsequently confirmed deterioration sooner than either global or pointwise analyses.

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions.

PubMed

Chaudhari, Mangesh I; Rempe, Susan B; Asthagiri, D; Tan, L; Pratt, L R

2016-03-03

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar-Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar-Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2's also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. This is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.

Molecular theory and the effects of solute attractive forces on hydrophobic interactions

DOE PAGES

Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; ...

2015-12-22

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. In this paper, we present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numericalmore » results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B 2. Those B 2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B 2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B 2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B 2 becomes more attractive with increasing temperature.« less

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

Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. In this paper, we present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numericalmore » results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B 2. Those B 2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B 2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B 2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B 2 becomes more attractive with increasing temperature.« less

Pointwise influence matrices for functional-response regression.

PubMed

Reiss, Philip T; Huang, Lei; Wu, Pei-Shien; Chen, Huaihou; Colcombe, Stan

2017-12-01

We extend the notion of an influence or hat matrix to regression with functional responses and scalar predictors. For responses depending linearly on a set of predictors, our definition is shown to reduce to the conventional influence matrix for linear models. The pointwise degrees of freedom, the trace of the pointwise influence matrix, are shown to have an adaptivity property that motivates a two-step bivariate smoother for modeling nonlinear dependence on a single predictor. This procedure adapts to varying complexity of the nonlinear model at different locations along the function, and thereby achieves better performance than competing tensor product smoothers in an analysis of the development of white matter microstructure in the brain. © 2017, The International Biometric Society.

Finite-volume application of high order ENO schemes to multi-dimensional boundary-value problems

NASA Technical Reports Server (NTRS)

Casper, Jay; Dorrepaal, J. Mark

1990-01-01

The finite volume approach in developing multi-dimensional, high-order accurate essentially non-oscillatory (ENO) schemes is considered. In particular, a two dimensional extension is proposed for the Euler equation of gas dynamics. This requires a spatial reconstruction operator that attains formal high order of accuracy in two dimensions by taking account of cross gradients. Given a set of cell averages in two spatial variables, polynomial interpolation of a two dimensional primitive function is employed in order to extract high-order pointwise values on cell interfaces. These points are appropriately chosen so that correspondingly high-order flux integrals are obtained through each interface by quadrature, at each point having calculated a flux contribution in an upwind fashion. The solution-in-the-small of Riemann's initial value problem (IVP) that is required for this pointwise flux computation is achieved using Roe's approximate Riemann solver. Issues to be considered in this two dimensional extension include the implementation of boundary conditions and application to general curvilinear coordinates. Results of numerical experiments are presented for qualitative and quantitative examination. These results contain the first successful application of ENO schemes to boundary value problems with solid walls.

Necessary optimality conditions for infinite dimensional state constrained control problems

NASA Astrophysics Data System (ADS)

Frankowska, H.; Marchini, E. M.; Mazzola, M.

2018-06-01

This paper is concerned with first order necessary optimality conditions for state constrained control problems in separable Banach spaces. Assuming inward pointing conditions on the constraint, we give a simple proof of Pontryagin maximum principle, relying on infinite dimensional neighboring feasible trajectories theorems proved in [20]. Further, we provide sufficient conditions guaranteeing normality of the maximum principle. We work in the abstract semigroup setting, but nevertheless we apply our results to several concrete models involving controlled PDEs. Pointwise state constraints (as positivity of the solutions) are allowed.

Isogeometric Divergence-conforming B-splines for the Steady Navier-Stokes Equations

DTIC Science & Technology

2012-04-01

discretizations produce pointwise divergence-free velocity elds and hence exactly satisfy mass conservation. Consequently, discrete variational formulations...cretizations produce pointwise divergence-free velocity fields and hence exactly satisfy mass conservation. Consequently, discrete variational ... variational formulation. Using a combination of an advective for- mulation, SUPG, PSPG, and grad-div stabilization, provably convergent numerical methods

Structure-Preserving Variational Multiscale Modeling of Turbulent Incompressible Flow with Subgrid Vortices

NASA Astrophysics Data System (ADS)

Evans, John; Coley, Christopher; Aronson, Ryan; Nelson, Corey

2017-11-01

In this talk, a large eddy simulation methodology for turbulent incompressible flow will be presented which combines the best features of divergence-conforming discretizations and the residual-based variational multiscale approach to large eddy simulation. In this method, the resolved motion is represented using a divergence-conforming discretization, that is, a discretization that preserves the incompressibility constraint in a pointwise manner, and the unresolved fluid motion is explicitly modeled by subgrid vortices that lie within individual grid cells. The evolution of the subgrid vortices is governed by dynamical model equations driven by the residual of the resolved motion. Consequently, the subgrid vortices appropriately vanish for laminar flow and fully resolved turbulent flow. As the resolved velocity field and subgrid vortices are both divergence-free, the methodology conserves mass in a pointwise sense and admits discrete balance laws for energy, enstrophy, and helicity. Numerical results demonstrate the methodology yields improved results versus state-of-the-art eddy viscosity models in the context of transitional, wall-bounded, and rotational flow when a divergence-conforming B-spline discretization is utilized to represent the resolved motion.

Visual Field Outcomes for the Idiopathic Intracranial Hypertension Treatment Trial (IIHTT).

PubMed

Wall, Michael; Johnson, Chris A; Cello, Kimberly E; Zamba, K D; McDermott, Michael P; Keltner, John L

2016-03-01

The Idiopathic Intracranial Hypertension Treatment Trial (IIHTT) showed that acetazolamide provided a modest, significant improvement in mean deviation (MD). Here, we further analyze visual field changes over the 6-month study period. Of 165 subjects with mild visual loss in the IIHTT, 125 had perimetry at baseline and 6 months. We evaluated pointwise linear regression of visual sensitivity versus time to classify test locations in the worst MD (study) eye as improving or not; pointwise changes from baseline to month 6 in decibels; and clinical consensus of change from baseline to 6 months. The average study eye had 36 of 52 test locations with improving sensitivity over 6 months using pointwise linear regression, but differences between the acetazolamide and placebo groups were not significant. Pointwise results mostly improved in both treatment groups with the magnitude of the mean change within groups greatest and statistically significant around the blind spot and the nasal area, especially in the acetazolamide group. The consensus classification of visual field change from baseline to 6 months in the study eye yielded percentages (acetazolamide, placebo) of 7.2% and 17.5% worse, 35.1% and 31.7% with no change, and 56.1% and 50.8% improved; group differences were not statistically significant. In the IIHTT, compared to the placebo group, the acetazolamide group had a significant pointwise improvement in visual field function, particularly in the nasal and pericecal areas; the latter is likely due to reduction in blind spot size related to improvement in papilledema. (ClinicalTrials.gov number, NCT01003639.).

Integrated Mueller-matrix near-infrared imaging and point-wise spectroscopy improves colonic cancer detection

PubMed Central

Wang, Jianfeng; Zheng, Wei; Lin, Kan; Huang, Zhiwei

2016-01-01

We report the development and implementation of a unique integrated Mueller-matrix (MM) near-infrared (NIR) imaging and Mueller-matrix point-wise diffuse reflectance (DR) spectroscopy technique for improving colonic cancer detection and diagnosis. Point-wise MM DR spectra can be acquired from any suspicious tissue areas indicated by MM imaging. A total of 30 paired colonic tissue specimens (normal vs. cancer) were measured using the integrated MM imaging and point-wise MM DR spectroscopy system. Polar decomposition algorithms are employed on the acquired images and spectra to derive three polarization metrics including depolarization, diattentuation and retardance for colonic tissue characterization. The decomposition results show that tissue depolarization and retardance are significantly decreased (p<0.001, paired 2-sided Student’s t-test, n = 30); while the tissue diattentuation is significantly increased (p<0.001, paired 2-sided Student’s t-test, n = 30) associated with colonic cancer. Further partial least squares discriminant analysis (PLS-DA) and leave-one tissue site-out, cross validation (LOSCV) show that the combination of the three polarization metrics provide the best diagnostic accuracy of 95.0% (sensitivity: 93.3%, and specificity: 96.7%) compared to either of the three polarization metrics (sensitivities of 93.3%, 83.3%, and 80.0%; and specificities of 90.0%, 96.7%, and 80.0%, respectively, for the depolarization, diattentuation and retardance metrics) for colonic cancer detection. This work suggests that the integrated MM NIR imaging and point-wise MM NIR diffuse reflectance spectroscopy has the potential to improve the early detection and diagnosis of malignant lesions in the colon. PMID:27446640

A precise and accurate acupoint location obtained on the face using consistency matrix pointwise fusion method.

PubMed

Yanq, Xuming; Ye, Yijun; Xia, Yong; Wei, Xuanzhong; Wang, Zheyu; Ni, Hongmei; Zhu, Ying; Xu, Lingyu

2015-02-01

To develop a more precise and accurate method, and identified a procedure to measure whether an acupoint had been correctly located. On the face, we used an acupoint location from different acupuncture experts and obtained the most precise and accurate values of acupoint location based on the consistency information fusion algorithm, through a virtual simulation of the facial orientation coordinate system. Because of inconsistencies in each acupuncture expert's original data, the system error the general weight calculation. First, we corrected each expert of acupoint location system error itself, to obtain a rational quantification for each expert of acupuncture and moxibustion acupoint location consistent support degree, to obtain pointwise variable precision fusion results, to put every expert's acupuncture acupoint location fusion error enhanced to pointwise variable precision. Then, we more effectively used the measured characteristics of different acupuncture expert's acupoint location, to improve the measurement information utilization efficiency and acupuncture acupoint location precision and accuracy. Based on using the consistency matrix pointwise fusion method on the acupuncture experts' acupoint location values, each expert's acupoint location information could be calculated, and the most precise and accurate values of each expert's acupoint location could be obtained.

Pointwise convergence of derivatives of Lagrange interpolation polynomials for exponential weights

NASA Astrophysics Data System (ADS)

Damelin, S. B.; Jung, H. S.

2005-01-01

For a general class of exponential weights on the line and on (-1,1), we study pointwise convergence of the derivatives of Lagrange interpolation. Our weights include even weights of smooth polynomial decay near +/-[infinity] (Freud weights), even weights of faster than smooth polynomial decay near +/-[infinity] (Erdos weights) and even weights which vanish strongly near +/-1, for example Pollaczek type weights.

Visual field progression in glaucoma: estimating the overall significance of deterioration with permutation analyses of pointwise linear regression (PoPLR).

PubMed

O'Leary, Neil; Chauhan, Balwantray C; Artes, Paul H

2012-10-01

To establish a method for estimating the overall statistical significance of visual field deterioration from an individual patient's data, and to compare its performance to pointwise linear regression. The Truncated Product Method was used to calculate a statistic S that combines evidence of deterioration from individual test locations in the visual field. The overall statistical significance (P value) of visual field deterioration was inferred by comparing S with its permutation distribution, derived from repeated reordering of the visual field series. Permutation of pointwise linear regression (PoPLR) and pointwise linear regression were evaluated in data from patients with glaucoma (944 eyes, median mean deviation -2.9 dB, interquartile range: -6.3, -1.2 dB) followed for more than 4 years (median 10 examinations over 8 years). False-positive rates were estimated from randomly reordered series of this dataset, and hit rates (proportion of eyes with significant deterioration) were estimated from the original series. The false-positive rates of PoPLR were indistinguishable from the corresponding nominal significance levels and were independent of baseline visual field damage and length of follow-up. At P < 0.05, the hit rates of PoPLR were 12, 29, and 42%, at the fifth, eighth, and final examinations, respectively, and at matching specificities they were consistently higher than those of pointwise linear regression. In contrast to population-based progression analyses, PoPLR provides a continuous estimate of statistical significance for visual field deterioration individualized to a particular patient's data. This allows close control over specificity, essential for monitoring patients in clinical practice and in clinical trials.

Low-drag events in transitional wall-bounded turbulence

NASA Astrophysics Data System (ADS)

Whalley, Richard D.; Park, Jae Sung; Kushwaha, Anubhav; Dennis, David J. C.; Graham, Michael D.; Poole, Robert J.

2017-03-01

Intermittency of low-drag pointwise wall shear stress measurements within Newtonian turbulent channel flow at transitional Reynolds numbers (friction Reynolds numbers 70 - 130) is characterized using experiments and simulations. Conditional mean velocity profiles during low-drag events closely approach that of a recently discovered nonlinear traveling wave solution; both profiles are near the so-called maximum drag reduction profile, a general feature of turbulent flow of liquids containing polymer additives (despite the fact that all results presented are for Newtonian fluids only). Similarities between temporal intermittency in small domains and spatiotemporal intermittency in large domains is thereby found.

Semismooth Newton method for gradient constrained minimization problem

NASA Astrophysics Data System (ADS)

Anyyeva, Serbiniyaz; Kunisch, Karl

2012-08-01

In this paper we treat a gradient constrained minimization problem, particular case of which is the elasto-plastic torsion problem. In order to get the numerical approximation to the solution we have developed an algorithm in an infinite dimensional space framework using the concept of the generalized (Newton) differentiation. Regularization was done in order to approximate the problem with the unconstrained minimization problem and to make the pointwise maximum function Newton differentiable. Using semismooth Newton method, continuation method was developed in function space. For the numerical implementation the variational equations at Newton steps are discretized using finite elements method.

A Hybrid Approach to Composite Damage and Failure Analysis Combining Synergistic Damage Mechanics and Peridynamics

DTIC Science & Technology

2017-06-30

along the intermetallic component or at the interface between the two components of the composite. The availability of rnicroscale experimental data in...obtained with the PD model; (c) map of strain energy density; (d) the new quasi -index damage is a predictor of fai lure. As in the case of FRCs, one...which points are most likely to fail, before actual failure happens. The " quasi -damage index", shown in the formula below, is a point-wise measure

The pointwise estimates of diffusion wave of the compressible micropolar fluids

NASA Astrophysics Data System (ADS)

Wu, Zhigang; Wang, Weike

2018-09-01

The pointwise estimates for the compressible micropolar fluids in dimension three are given, which exhibit generalized Huygens' principle for the fluid density and fluid momentum as the compressible Navier-Stokes equation, while the micro-rational momentum behaves like the fluid momentum of the Euler equation with damping. To circumvent the complexity from 7 × 7 Green's matrix, we use the decomposition of fluid part and electromagnetic part for the momentums to study three smaller Green's matrices. The following from this decomposition is that we have to deal with the new problem that the nonlinear terms contain nonlocal operators. We solve it by using the natural match of these new Green's functions and the nonlinear terms. Moreover, to derive the different pointwise estimates for different unknown variables such that the estimate of each unknown variable is in agreement with its Green's function, we develop some new estimates on the nonlinear interplay between different waves.

A weighted adjustment of a similarity transformation between two point sets containing errors

NASA Astrophysics Data System (ADS)

Marx, C.

2017-10-01

For an adjustment of a similarity transformation, it is often appropriate to consider that both the source and the target coordinates of the transformation are affected by errors. For the least squares adjustment of this problem, a direct solution is possible in the cases of specific-weighing schemas of the coordinates. Such a problem is considered in the present contribution and a direct solution is generally derived for the m-dimensional space. The applied weighing schema allows (fully populated) point-wise weight matrices for the source and target coordinates, both weight matrices have to be proportional to each other. Additionally, the solutions of two borderline cases of this weighting schema are derived, which only consider errors in the source or target coordinates. The investigated solution of the rotation matrix of the adjustment is independent of the scaling between the weight matrices of the source and the target coordinates. The mentioned borderline cases, therefore, have the same solution of the rotation matrix. The direct solution method is successfully tested on an example of a 3D similarity transformation using a comparison with an iterative solution based on the Gauß-Helmert model.

A-Posteriori Error Estimation for Hyperbolic Conservation Laws with Constraint

NASA Technical Reports Server (NTRS)

Barth, Timothy

2004-01-01

This lecture considers a-posteriori error estimates for the numerical solution of conservation laws with time invariant constraints such as those arising in magnetohydrodynamics (MHD) and gravitational physics. Using standard duality arguments, a-posteriori error estimates for the discontinuous Galerkin finite element method are then presented for MHD with solenoidal constraint. From these estimates, a procedure for adaptive discretization is outlined. A taxonomy of Green's functions for the linearized MHD operator is given which characterizes the domain of dependence for pointwise errors. The extension to other constrained systems such as the Einstein equations of gravitational physics are then considered. Finally, future directions and open problems are discussed.

Determination of unknown coefficient in a non-linear elliptic problem related to the elastoplastic torsion of a bar

NASA Astrophysics Data System (ADS)

Hasanov, Alemdar; Erdem, Arzu

2008-08-01

The inverse problem of determining the unknown coefficient of the non-linear differential equation of torsional creep is studied. The unknown coefficient g = g({xi}2) depends on the gradient{xi} : = |{nabla}u| of the solution u(x), x [isin] {Omega} [sub] Rn, of the direct problem. It is proved that this gradient is bounded in C-norm. This permits one to choose the natural class of admissible coefficients for the considered inverse problem. The continuity in the norm of the Sobolev space H1({Omega}) of the solution u(x;g) of the direct problem with respect to the unknown coefficient g = g({xi}2) is obtained in the following sense: ||u(x;g) - u(x;gm)||1 [->] 0 when gm({eta}) [->] g({eta}) point-wise as m [->] {infty}. Based on these results, the existence of a quasi-solution of the inverse problem in the considered class of admissible coefficients is obtained. Numerical examples related to determination of the unknown coefficient are presented.

Gaussian solitary waves and compactons in Fermi–Pasta–Ulam lattices with Hertzian potentials

PubMed Central

James, Guillaume; Pelinovsky, Dmitry

2014-01-01

We consider a class of fully nonlinear Fermi–Pasta–Ulam (FPU) lattices, consisting of a chain of particles coupled by fractional power nonlinearities of order α>1. This class of systems incorporates a classical Hertzian model describing acoustic wave propagation in chains of touching beads in the absence of precompression. We analyse the propagation of localized waves when α is close to unity. Solutions varying slowly in space and time are searched with an appropriate scaling, and two asymptotic models of the chain of particles are derived consistently. The first one is a logarithmic Korteweg–de Vries (KdV) equation and possesses linearly orbitally stable Gaussian solitary wave solutions. The second model consists of a generalized KdV equation with Hölder-continuous fractional power nonlinearity and admits compacton solutions, i.e. solitary waves with compact support. When , we numerically establish the asymptotically Gaussian shape of exact FPU solitary waves with near-sonic speed and analytically check the pointwise convergence of compactons towards the limiting Gaussian profile. PMID:24808748

Pointwise Partial Information Decomposition Using the Specificity and Ambiguity Lattices

NASA Astrophysics Data System (ADS)

Finn, Conor; Lizier, Joseph

2018-04-01

What are the distinct ways in which a set of predictor variables can provide information about a target variable? When does a variable provide unique information, when do variables share redundant information, and when do variables combine synergistically to provide complementary information? The redundancy lattice from the partial information decomposition of Williams and Beer provided a promising glimpse at the answer to these questions. However, this structure was constructed using a much criticised measure of redundant information, and despite sustained research, no completely satisfactory replacement measure has been proposed. In this paper, we take a different approach, applying the axiomatic derivation of the redundancy lattice to a single realisation from a set of discrete variables. To overcome the difficulty associated with signed pointwise mutual information, we apply this decomposition separately to the unsigned entropic components of pointwise mutual information which we refer to as the specificity and ambiguity. This yields a separate redundancy lattice for each component. Then based upon an operational interpretation of redundancy, we define measures of redundant specificity and ambiguity enabling us to evaluate the partial information atoms in each lattice. These atoms can be recombined to yield the sought-after multivariate information decomposition. We apply this framework to canonical examples from the literature and discuss the results and the various properties of the decomposition. In particular, the pointwise decomposition using specificity and ambiguity satisfies a chain rule over target variables, which provides new insights into the so-called two-bit-copy example.

Regularity results for the minimum time function with Hörmander vector fields

NASA Astrophysics Data System (ADS)

Albano, Paolo; Cannarsa, Piermarco; Scarinci, Teresa

2018-03-01

In a bounded domain of Rn with boundary given by a smooth (n - 1)-dimensional manifold, we consider the homogeneous Dirichlet problem for the eikonal equation associated with a family of smooth vector fields {X1 , … ,XN } subject to Hörmander's bracket generating condition. We investigate the regularity of the viscosity solution T of such problem. Due to the presence of characteristic boundary points, singular trajectories may occur. First, we characterize these trajectories as the closed set of all points at which the solution loses point-wise Lipschitz continuity. Then, we prove that the local Lipschitz continuity of T, the local semiconcavity of T, and the absence of singular trajectories are equivalent properties. Finally, we show that the last condition is satisfied whenever the characteristic set of {X1 , … ,XN } is a symplectic manifold. We apply our results to several examples.

Accretion of a relativistic, collisionless kinetic gas into a Schwarzschild black hole

NASA Astrophysics Data System (ADS)

Rioseco, Paola; Sarbach, Olivier

2017-05-01

We provide a systematic study for the accretion of a collisionless, relativistic kinetic gas into a nonrotating black hole. To this end, we first solve the relativistic Liouville equation on a Schwarzschild background spacetime. The most general solution for the distribution function is given in terms of appropriate symplectic coordinates on the cotangent bundle, and the associated observables, including the particle current density and stress energy-momentum tensor, are determined. Next, we explore the case where the flow is steady-state and spherically symmetric. Assuming that in the asymptotic region the gas is described by an equilibrium distribution function, we determine the relevant parameters of the accretion flow as a function of the particle density and the temperature of the gas at infinity. In particular, we find that in the low temperature limit the tangential pressure at the horizon is about an order of magnitude larger than the radial one, showing explicitly that a collisionless gas, despite exerting kinetic pressure, behaves very differently than an isotropic perfect fluid, and providing a partial explanation for the known fact that the accretion rate is much lower than in the hydrodynamic case of Bondi-Michel accretion. Finally, we establish the asymptotic stability of the steady-state spherical flows by proving pointwise convergence results which show that a large class of (possibly nonstationary and nonspherical) initial conditions for the distribution function lead to solutions of the Liouville equation which relax in time to a steady-state, spherically symmetric configuration.

Three-dimensional elliptic grid generation technique with application to turbomachinery cascades

NASA Technical Reports Server (NTRS)

Chen, S. C.; Schwab, J. R.

1988-01-01

Described is a numerical method for generating 3-D grids for turbomachinery computational fluid dynamic codes. The basic method is general and involves the solution of a quasi-linear elliptic partial differential equation via pointwise relaxation with a local relaxation factor. It allows specification of the grid point distribution on the boundary surfaces, the grid spacing off the boundary surfaces, and the grid orthogonality at the boundary surfaces. A geometry preprocessor constructs the grid point distributions on the boundary surfaces for general turbomachinery cascades. Representative results are shown for a C-grid and an H-grid for a turbine rotor. Two appendices serve as user's manuals for the basic solver and the geometry preprocessor.

Sensing Slow Mobility and Interesting Locations for Lombardy Region (italy): a Case Study Using Pointwise Geolocated Open Data

NASA Astrophysics Data System (ADS)

Brovelli, M. A.; Oxoli, D.; Zurbarán, M. A.

2016-06-01

During the past years Web 2.0 technologies have caused the emergence of platforms where users can share data related to their activities which in some cases are then publicly released with open licenses. Popular categories for this include community platforms where users can upload GPS tracks collected during slow travel activities (e.g. hiking, biking and horse riding) and platforms where users share their geolocated photos. However, due to the high heterogeneity of the information available on the Web, the sole use of these user-generated contents makes it an ambitious challenge to understand slow mobility flows as well as to detect the most visited locations in a region. Exploiting the available data on community sharing websites allows to collect near real-time open data streams and enables rigorous spatial-temporal analysis. This work presents an approach for collecting, unifying and analysing pointwise geolocated open data available from different sources with the aim of identifying the main locations and destinations of slow mobility activities. For this purpose, we collected pointwise open data from the Wikiloc platform, Twitter, Flickr and Foursquare. The analysis was confined to the data uploaded in Lombardy Region (Northern Italy) - corresponding to millions of pointwise data. Collected data was processed through the use of Free and Open Source Software (FOSS) in order to organize them into a suitable database. This allowed to run statistical analyses on data distribution in both time and space by enabling the detection of users' slow mobility preferences as well as places of interest at a regional scale.

Multi-scale kinetic description of granular clusters: invariance, balance, and temperature

NASA Astrophysics Data System (ADS)

Capriz, Gianfranco; Mariano, Paolo Maria

2017-12-01

We discuss a multi-scale continuum representation of bodies made of several mass particles flowing independently each other. From an invariance procedure and a nonstandard balance of inertial actions, we derive the balance equations introduced in earlier work directly in pointwise form, essentially on the basis of physical plausibility. In this way, we analyze their foundations. Then, we propose a Boltzmann-type equation for the distribution of kinetic energies within control volumes in space and indicate how such a distribution allows us to propose a definition of (granular) temperature along processes far from equilibrium.

Multifractal surrogate-data generation algorithm that preserves pointwise Hölder regularity structure, with initial applications to turbulence

NASA Astrophysics Data System (ADS)

Keylock, C. J.

2017-03-01

An algorithm is described that can generate random variants of a time series while preserving the probability distribution of original values and the pointwise Hölder regularity. Thus, it preserves the multifractal properties of the data. Our algorithm is similar in principle to well-known algorithms based on the preservation of the Fourier amplitude spectrum and original values of a time series. However, it is underpinned by a dual-tree complex wavelet transform rather than a Fourier transform. Our method, which we term the iterated amplitude adjusted wavelet transform can be used to generate bootstrapped versions of multifractal data, and because it preserves the pointwise Hölder regularity but not the local Hölder regularity, it can be used to test hypotheses concerning the presence of oscillating singularities in a time series, an important feature of turbulence and econophysics data. Because the locations of the data values are randomized with respect to the multifractal structure, hypotheses about their mutual coupling can be tested, which is important for the velocity-intermittency structure of turbulence and self-regulating processes.

Assessing NARCCAP climate model effects using spatial confidence regions.

PubMed

French, Joshua P; McGinnis, Seth; Schwartzman, Armin

2017-01-01

We assess similarities and differences between model effects for the North American Regional Climate Change Assessment Program (NARCCAP) climate models using varying classes of linear regression models. Specifically, we consider how the average temperature effect differs for the various global and regional climate model combinations, including assessment of possible interaction between the effects of global and regional climate models. We use both pointwise and simultaneous inference procedures to identify regions where global and regional climate model effects differ. We also show conclusively that results from pointwise inference are misleading, and that accounting for multiple comparisons is important for making proper inference.

Detection of longitudinal visual field progression in glaucoma using machine learning.

PubMed

Yousefi, Siamak; Kiwaki, Taichi; Zheng, Yuhui; Suigara, Hiroki; Asaoka, Ryo; Murata, Hiroshi; Lemij, Hans; Yamanishi, Kenji

2018-06-16

Global indices of standard automated perimerty are insensitive to localized losses, while point-wise indices are sensitive but highly variable. Region-wise indices sit in between. This study introduces a machine-learning-based index for glaucoma progression detection that outperforms global, region-wise, and point-wise indices. Development and comparison of a prognostic index. Visual fields from 2085 eyes of 1214 subjects were used to identify glaucoma progression patterns using machine learning. Visual fields from 133 eyes of 71 glaucoma patients were collected 10 times over 10 weeks to provide a no-change, test-retest dataset. The parameters of all methods were identified using visual field sequences in the test-retest dataset to meet fixed 95% specificity. An independent dataset of 270 eyes of 136 glaucoma patients and survival analysis were utilized to compare methods. The time to detect progression in 25% of the eyes in the longitudinal dataset using global mean deviation (MD) was 5.2 years (95% confidence interval, 4.1 - 6.5 years); 4.5 years (4.0 - 5.5) using region-wise, 3.9 years (3.5 - 4.6) using point-wise, and 3.5 years (3.1 - 4.0) using machine learning analysis. The time until 25% of eyes showed subsequently confirmed progression after two additional visits were included were 6.6 years (5.6 - 7.4 years), 5.7 years (4.8 - 6.7), 5.6 years (4.7 - 6.5), and 5.1 years (4.5 - 6.0) for global, region-wise, point-wise, and machine learning analyses, respectively. Machine learning analysis detects progressing eyes earlier than other methods consistently, with or without confirmation visits. In particular, machine learning detects more slowly progressing eyes than other methods. Copyright © 2018 Elsevier Inc. All rights reserved.

A Priori Bound on the Velocity in Axially Symmetric Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Lei, Zhen; Navas, Esteban A.; Zhang, Qi S.

2016-01-01

Let v be the velocity of Leray-Hopf solutions to the axially symmetric three-dimensional Navier-Stokes equations. Under suitable conditions for initial values, we prove the following a priori bound |v(x, t)| ≤ C |ln r|^{1/2}/r^2, qquad 0 < r ≤ 1/2, where r is the distance from x to the z axis, and C is a constant depending only on the initial value. This provides a pointwise upper bound (worst case scenario) for possible singularities, while the recent papers (Chiun-Chuan et al., Commun PDE 34(1-3):203-232, 2009; Koch et al., Acta Math 203(1):83-105, 2009) gave a lower bound. The gap is polynomial order 1 modulo a half log term.

Nonlocal elasticity tensors in dislocation and disclination cores

DOE PAGES

Taupin, V.; Gbemou, K.; Fressengeas, C.; ...

2017-01-07

We introduced nonlocal elastic constitutive laws for crystals containing defects such as dislocations and disclinations. Additionally, the pointwise elastic moduli tensors adequately reflect the elastic response of defect-free regions by relating stresses to strains and couple-stresses to curvatures, elastic cross-moduli tensors relating strains to couple-stresses and curvatures to stresses within convolution integrals are derived from a nonlocal analysis of strains and curvatures in the defects cores. Sufficient conditions are derived for positive-definiteness of the resulting free energy, and stability of elastic solutions is ensured. The elastic stress/couple stress fields associated with prescribed dislocation/disclination density distributions and solving the momentum andmore » moment of momentum balance equations in periodic media are determined by using a Fast Fourier Transform spectral method. Here, the convoluted cross-moduli bring the following results: (i) Nonlocal stresses and couple stresses oppose their local counterparts in the defects core regions, playing the role of restoring forces and possibly ensuring spatio-temporal stability of the simulated defects, (ii) The couple stress fields are strongly affected by nonlocality. Such effects favor the stability of the simulated grain boundaries and allow investigating their elastic interactions with extrinsic defects, (iii) Driving forces inducing grain growth or refinement derive from the self-stress and couple stress fields of grain boundaries in nanocrystalline configurations.« less

Fractal stock markets: International evidence of dynamical (in)efficiency.

PubMed

Bianchi, Sergio; Frezza, Massimiliano

2017-07-01

The last systemic financial crisis has reawakened the debate on the efficient nature of financial markets, traditionally described as semimartingales. The standard approaches to endow the general notion of efficiency of an empirical content turned out to be somewhat inconclusive and misleading. We propose a topological-based approach to quantify the informational efficiency of a financial time series. The idea is to measure the efficiency by means of the pointwise regularity of a (stochastic) function, given that the signature of a martingale is that its pointwise regularity equals 12. We provide estimates for real financial time series and investigate their (in)efficient behavior by comparing three main stock indexes.

Fractal stock markets: International evidence of dynamical (in)efficiency

NASA Astrophysics Data System (ADS)

Bianchi, Sergio; Frezza, Massimiliano

2017-07-01

The last systemic financial crisis has reawakened the debate on the efficient nature of financial markets, traditionally described as semimartingales. The standard approaches to endow the general notion of efficiency of an empirical content turned out to be somewhat inconclusive and misleading. We propose a topological-based approach to quantify the informational efficiency of a financial time series. The idea is to measure the efficiency by means of the pointwise regularity of a (stochastic) function, given that the signature of a martingale is that its pointwise regularity equals 1/2 . We provide estimates for real financial time series and investigate their (in)efficient behavior by comparing three main stock indexes.

Assessing NARCCAP climate model effects using spatial confidence regions

PubMed Central

French, Joshua P.; McGinnis, Seth; Schwartzman, Armin

2017-01-01

We assess similarities and differences between model effects for the North American Regional Climate Change Assessment Program (NARCCAP) climate models using varying classes of linear regression models. Specifically, we consider how the average temperature effect differs for the various global and regional climate model combinations, including assessment of possible interaction between the effects of global and regional climate models. We use both pointwise and simultaneous inference procedures to identify regions where global and regional climate model effects differ. We also show conclusively that results from pointwise inference are misleading, and that accounting for multiple comparisons is important for making proper inference. PMID:28936474

Joint classification and contour extraction of large 3D point clouds

NASA Astrophysics Data System (ADS)

Hackel, Timo; Wegner, Jan D.; Schindler, Konrad

2017-08-01

We present an effective and efficient method for point-wise semantic classification and extraction of object contours of large-scale 3D point clouds. What makes point cloud interpretation challenging is the sheer size of several millions of points per scan and the non-grid, sparse, and uneven distribution of points. Standard image processing tools like texture filters, for example, cannot handle such data efficiently, which calls for dedicated point cloud labeling methods. It turns out that one of the major drivers for efficient computation and handling of strong variations in point density, is a careful formulation of per-point neighborhoods at multiple scales. This allows, both, to define an expressive feature set and to extract topologically meaningful object contours. Semantic classification and contour extraction are interlaced problems. Point-wise semantic classification enables extracting a meaningful candidate set of contour points while contours help generating a rich feature representation that benefits point-wise classification. These methods are tailored to have fast run time and small memory footprint for processing large-scale, unstructured, and inhomogeneous point clouds, while still achieving high classification accuracy. We evaluate our methods on the semantic3d.net benchmark for terrestrial laser scans with >109 points.

Converting point-wise nuclear cross sections to pole representation using regularized vector fitting

NASA Astrophysics Data System (ADS)

Peng, Xingjie; Ducru, Pablo; Liu, Shichang; Forget, Benoit; Liang, Jingang; Smith, Kord

2018-03-01

Direct Doppler broadening of nuclear cross sections in Monte Carlo codes has been widely sought for coupled reactor simulations. One recent approach proposed analytical broadening using a pole representation of the commonly used resonance models and the introduction of a local windowing scheme to improve performance (Hwang, 1987; Forget et al., 2014; Josey et al., 2015, 2016). This pole representation has been achieved in the past by converting resonance parameters in the evaluation nuclear data library into poles and residues. However, cross sections of some isotopes are only provided as point-wise data in ENDF/B-VII.1 library. To convert these isotopes to pole representation, a recent approach has been proposed using the relaxed vector fitting (RVF) algorithm (Gustavsen and Semlyen, 1999; Gustavsen, 2006; Liu et al., 2018). This approach however needs to specify ahead of time the number of poles. This article addresses this issue by adding a poles and residues filtering step to the RVF procedure. This regularized VF (ReV-Fit) algorithm is shown to efficiently converge the poles close to the physical ones, eliminating most of the superfluous poles, and thus enabling the conversion of point-wise nuclear cross sections.

New Ways of Treating Data for Diatomic Molecule 'shelf' and Double-Minimum States

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.; Tao, Jason; Khanna, Shirin; Pashov, Asen; Tellinghuisen, Joel

2017-06-01

Electronic states whose potential energy functions have 'shelf' or double-minimum shapes have always presented special challenges because, as functions of vibrational quantum number, the vibrational energies/spacings and inertial rotational constants either have an abrupt change of character with discontinuous slope, or past a given point, become completely chaotic. The present work shows that a `traditional' methodology developed for deep `regular' single-well potentials can also provide accurate `parameter-fit' descriptions of the v-dependence of the vibrational energies and rotational constants of shelf-state potentials that allow a conventional RKR calculation of their Potential energy functions. It is also shown that a merging of Pashov's uniquely flexible 'spline point-wise' potential function representation with Le Roy's `Morse/Long-Range' (MLR) analytic functional form which automatically incorporates the correct theoretically known long-range form, yields an analytic function that incorporates most of the advantages of both approaches. An illustrative application of this method to data to a double-minimum state of Na_2 will be described.

A Piecewise Deterministic Markov Toy Model for Traffic/Maintenance and Associated Hamilton–Jacobi Integrodifferential Systems on Networks

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

Goreac, Dan, E-mail: Dan.Goreac@u-pem.fr; Kobylanski, Magdalena, E-mail: Magdalena.Kobylanski@u-pem.fr; Martinez, Miguel, E-mail: Miguel.Martinez@u-pem.fr

2016-10-15

We study optimal control problems in infinite horizon whxen the dynamics belong to a specific class of piecewise deterministic Markov processes constrained to star-shaped networks (corresponding to a toy traffic model). We adapt the results in Soner (SIAM J Control Optim 24(6):1110–1122, 1986) to prove the regularity of the value function and the dynamic programming principle. Extending the networks and Krylov’s “shaking the coefficients” method, we prove that the value function can be seen as the solution to a linearized optimization problem set on a convenient set of probability measures. The approach relies entirely on viscosity arguments. As a by-product,more » the dual formulation guarantees that the value function is the pointwise supremum over regular subsolutions of the associated Hamilton–Jacobi integrodifferential system. This ensures that the value function satisfies Perron’s preconization for the (unique) candidate to viscosity solution.« less

Distributed mean curvature on a discrete manifold for Regge calculus

NASA Astrophysics Data System (ADS)

Conboye, Rory; Miller, Warner A.; Ray, Shannon

2015-09-01

The integrated mean curvature of a simplicial manifold is well understood in both Regge Calculus and Discrete Differential Geometry. However, a well motivated pointwise definition of curvature requires a careful choice of the volume over which to uniformly distribute the local integrated curvature. We show that hybrid cells formed using both the simplicial lattice and its circumcentric dual emerge as a remarkably natural structure for the distribution of this local integrated curvature. These hybrid cells form a complete tessellation of the simplicial manifold, contain a geometric orthonormal basis, and are also shown to give a pointwise mean curvature with a natural interpretation as the fractional rate of change of the normal vector.

Potential estimates for the p-Laplace system with data in divergence form

NASA Astrophysics Data System (ADS)

Cianchi, A.; Schwarzacher, S.

2018-07-01

A pointwise bound for local weak solutions to the p-Laplace system is established in terms of data on the right-hand side in divergence form. The relevant bound involves a Havin-Maz'ya-Wolff potential of the datum, and is a counterpart for data in divergence form of a classical result of [25], recently extended to systems in [28]. A local bound for oscillations is also provided. These results allow for a unified approach to regularity estimates for broad classes of norms, including Banach function norms (e.g. Lebesgue, Lorentz and Orlicz norms), and norms depending on the oscillation of functions (e.g. Hölder, BMO and, more generally, Campanato type norms). In particular, new regularity properties are exhibited, and well-known results are easily recovered.

Bulk hydrodynamic stability and turbulent saturation in compressing hot spots

NASA Astrophysics Data System (ADS)

Davidovits, Seth; Fisch, Nathaniel J.

2018-04-01

For hot spots compressed at constant velocity, we give a hydrodynamic stability criterion that describes the expected energy behavior of non-radial hydrodynamic motion for different classes of trajectories (in ρR — T space). For a given compression velocity, this criterion depends on ρR, T, and d T /d (ρR ) (the trajectory slope) and applies point-wise so that the expected behavior can be determined instantaneously along the trajectory. Among the classes of trajectories are those where the hydromotion is guaranteed to decrease and those where the hydromotion is bounded by a saturated value. We calculate this saturated value and find the compression velocities for which hydromotion may be a substantial fraction of hot-spot energy at burn time. The Lindl (Phys. Plasmas 2, 3933 (1995)] "attractor" trajectory is shown to experience non-radial hydrodynamic energy that grows towards this saturated state. Comparing the saturation value with the available detailed 3D simulation results, we find that the fluctuating velocities in these simulations reach substantial fractions of the saturated value.

The impact of domain aspect ratio on the inverse cascade in rotationally constrained convection.

NASA Astrophysics Data System (ADS)

Julien, K. A.; Plumley, M.; Knobloch, E.

2017-12-01

Rotationally constrained convective flows are characterized as buoyantly unstable flows with a primary geostrophic balance (i.e. a pointwise balance between the Coriolis and pressure gradient forces). Such flows are known to occur within planetary and stellar interiors and also within isolated regions of the worlds oceans. Rapidly rotating Rayleigh-B'enard convection represents the simplest paradigm for investigations. Recent numerical studies, performed in square domains, have discovered the existence of a strong non-local inverse energy cascade that results in a box filling dipole vortex upon which geostrophic turbulent convection resides. Utilizing the non-hydrostatic quasi-geostrophic equations, the effect of domain aspect ratio on the inverse energy cascade is explored. As the domain aspect ratio becomes anisotropy it is demonstrated that the large-scale states evolve from vortical dipoles to jets. Properties of these jets will be presented and discussed.

The impact of domain aspect ratio on the inverse cascade in rotationally constrained convection

NASA Astrophysics Data System (ADS)

Julien, Keith; Knobloch, Edgar; Plumley, Meredith

2017-11-01

Rotationally constrained convective flows are characterized as buoyantly unstable flows with a primary geostrophic balance (i.e. a pointwise balance between the Coriolis and pressure gradient forces). Such flows are known to occur within planetary and stellar interiors and also within isolated regions of the worlds oceans. Rapidly rotating Rayleigh-Benard convection represents the simplest paradigm for investigations. Recent numerical studies, performed in square domains, have discovered the existence of a strong non-local inverse energy cascade that results in a box filling dipole vortex upon which geostrophic turbulent convection resides. Utilizing the non-hydrostatic quasi-geostrophic equations, the effect of domain aspect ratio on the inverse energy cascade is explored. As the domain aspect ratio becomes anisotropy it is demonstrated that the large-scale states evolve from vortical dipoles to jets. Properties of these jets will be presented and discussed.

New approach to estimating variability in visual field data using an image processing technique.

PubMed Central

Crabb, D P; Edgar, D F; Fitzke, F W; McNaught, A I; Wynn, H P

1995-01-01

AIMS--A new framework for evaluating pointwise sensitivity variation in computerised visual field data is demonstrated. METHODS--A measure of local spatial variability (LSV) is generated using an image processing technique. Fifty five eyes from a sample of normal and glaucomatous subjects, examined on the Humphrey field analyser (HFA), were used to illustrate the method. RESULTS--Significant correlation between LSV and conventional estimates--namely, HFA pattern standard deviation and short term fluctuation, were found. CONCLUSION--LSV is not dependent on normals' reference data or repeated threshold determinations, thus potentially reducing test time. Also, the illustrated pointwise maps of LSV could provide a method for identifying areas of fluctuation commonly found in early glaucomatous field loss. PMID:7703196

Structural Properties and Estimation of Delay Systems. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Kwong, R. H. S.

1975-01-01

Two areas in the theory of delay systems were studied: structural properties and their applications to feedback control, and optimal linear and nonlinear estimation. The concepts of controllability, stabilizability, observability, and detectability were investigated. The property of pointwise degeneracy of linear time-invariant delay systems is considered. Necessary and sufficient conditions for three dimensional linear systems to be made pointwise degenerate by delay feedback were obtained, while sufficient conditions for this to be possible are given for higher dimensional linear systems. These results were applied to obtain solvability conditions for the minimum time output zeroing control problem by delay feedback. A representation theorem is given for conditional moment functionals of general nonlinear stochastic delay systems, and stochastic differential equations are derived for conditional moment functionals satisfying certain smoothness properties.

Verification test of the SURF and SURFplus models in xRage

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

Menikoff, Ralph

2016-05-18

As a verification test of the SURF and SURFplus models in the xRage code we use a propagating underdriven detonation wave in 1-D. This is about the only test cases for which an accurate solution can be determined based on the theoretical structure of the solution. The solution consists of a steady ZND reaction zone profile joined with a scale invariant rarefaction or Taylor wave and followed by a constant state. The end of the reaction profile and the head of the rarefaction coincide with the sonic CJ state of the detonation wave. The constant state is required to matchmore » a rigid wall boundary condition. For a test case, we use PBX 9502 with the same EOS and burn rate as previously used to test the shock detector algorithm utilized by the SURF model. The detonation wave is propagated for 10 μs (slightly under 80mm). As expected, the pointwise errors are largest in the neighborhood of discontinuities; pressure discontinuity at the lead shock front and pressure derivative discontinuities at the head and tail of the rarefaction. As a quantitative measure of the overall accuracy, the L2 norm of the difference of the numerical pressure and the exact solution is used. Results are presented for simulations using both a uniform grid and an adaptive grid that refines the reaction zone.« less

Magnetohydrodynamic cellular automata

NASA Technical Reports Server (NTRS)

Montgomery, David; Doolen, Gary D.

1987-01-01

A generalization of the hexagonal lattice gas model of Frisch, Hasslacher and Pomeau is shown to lead to two-dimensional magnetohydrodynamics. The method relies on the ideal point-wise conservation law for vector potential.

Testing the nonlocal kinetic energy functional of an inhomogeneous, two-dimensional degenerate Fermi gas within the average density approximation

NASA Astrophysics Data System (ADS)

Towers, J.; van Zyl, B. P.; Kirkby, W.

2015-08-01

In a recent paper [B. P. van Zyl et al., Phys. Rev. A 89, 022503 (2014), 10.1103/PhysRevA.89.022503], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density functional theory of an inhomogeneous, two-dimensional (2D) Fermi gas. In this work, we provide a detailed comparison of self-consistent calculations within the ADA with the exact results of the Kohn-Sham density functional theory and the elementary Thomas-Fermi (TF) approximation. We demonstrate that the ADA for the 2D kinetic energy functional works very well under a wide variety of confinement potentials, even for relatively small particle numbers. Remarkably, the TF approximation for the kinetic energy functional, without any gradient corrections, also yields good agreement with the exact kinetic energy for all confining potentials considered, although at the expense of the spatial and kinetic energy densities exhibiting poor pointwise agreement, particularly near the TF radius. Our findings illustrate that the ADA kinetic energy functional yields accurate results for both the local and global equilibrium properties of an inhomogeneous 2D Fermi gas, without the need for any fitting parameters.

WeightLifter: Visual Weight Space Exploration for Multi-Criteria Decision Making.

PubMed

Pajer, Stephan; Streit, Marc; Torsney-Weir, Thomas; Spechtenhauser, Florian; Muller, Torsten; Piringer, Harald

2017-01-01

A common strategy in Multi-Criteria Decision Making (MCDM) is to rank alternative solutions by weighted summary scores. Weights, however, are often abstract to the decision maker and can only be set by vague intuition. While previous work supports a point-wise exploration of weight spaces, we argue that MCDM can benefit from a regional and global visual analysis of weight spaces. Our main contribution is WeightLifter, a novel interactive visualization technique for weight-based MCDM that facilitates the exploration of weight spaces with up to ten criteria. Our technique enables users to better understand the sensitivity of a decision to changes of weights, to efficiently localize weight regions where a given solution ranks high, and to filter out solutions which do not rank high enough for any plausible combination of weights. We provide a comprehensive requirement analysis for weight-based MCDM and describe an interactive workflow that meets these requirements. For evaluation, we describe a usage scenario of WeightLifter in automotive engineering and report qualitative feedback from users of a deployed version as well as preliminary feedback from decision makers in multiple domains. This feedback confirms that WeightLifter increases both the efficiency of weight-based MCDM and the awareness of uncertainty in the ultimate decisions.

Approximation by the iterates of Bernstein operator

NASA Astrophysics Data System (ADS)

Zapryanova, Teodora; Tachev, Gancho

2012-11-01

We study the degree of pointwise approximation of the iterated Bernstein operators to its limiting operator. We obtain a quantitative estimates related to the conjecture of Gonska and Raşa from 2006.

Velocity-intermittency structure for wake flow of the pitched single wind turbine under different inflow conditions

NASA Astrophysics Data System (ADS)

Crist, Ryan; Cal, Raul Bayoan; Ali, Naseem; Rockel, Stanislav; Peinke, Joachim; Hoelling, Michael

2017-11-01

The velocity-intermittency quadrant method is used to characterize the flow structure of the wake flow in the boundary layer of a wind turbine array. Multifractal framework presents the intermittency as a pointwise Hölder exponent. A 3×3 wind turbine array tested experimentally provided a velocity signal at a 21×9 downstream location, measured via hot-wire anemometry. The results show a negative correlation between the velocity and the intermittency at the hub height and bottom tip, whereas the top tip regions show a positive correlation. Sweep and ejection based on the velocity and intermittency are dominant downstream from the rotor. The pointwise results reflect large-scale organization of the flow and velocity-intermittency events corresponding to a foreshortened recirculation region near the hub height and the bottom tip.

Soot Volume Fraction Imaging

NASA Technical Reports Server (NTRS)

Greenberg, Paul S.; Ku, Jerry C.

1994-01-01

A new technique is described for the full-field determination of soot volume fractions via laser extinction measurements. This technique differs from previously reported point-wise methods in that a two-dimensional array (i.e., image) of data is acquired simultaneously. In this fashion, the net data rate is increased, allowing the study of time-dependent phenomena and the investigation of spatial and temporal correlations. A telecentric imaging configuration is employed to provide depth-invariant magnification and to permit the specification of the collection angle for scattered light. To improve the threshold measurement sensitivity, a method is employed to suppress undesirable coherent imaging effects. A discussion of the tomographic inversion process is provided, including the results obtained from numerical simulation. Results obtained with this method from an ethylene diffusion flame are shown to be in close agreement with those previously obtained by sequential point-wise interrogation.

Pointwise nonparametric maximum likelihood estimator of stochastically ordered survivor functions

PubMed Central

Park, Yongseok; Taylor, Jeremy M. G.; Kalbfleisch, John D.

2012-01-01

In this paper, we consider estimation of survivor functions from groups of observations with right-censored data when the groups are subject to a stochastic ordering constraint. Many methods and algorithms have been proposed to estimate distribution functions under such restrictions, but none have completely satisfactory properties when the observations are censored. We propose a pointwise constrained nonparametric maximum likelihood estimator, which is defined at each time t by the estimates of the survivor functions subject to constraints applied at time t only. We also propose an efficient method to obtain the estimator. The estimator of each constrained survivor function is shown to be nonincreasing in t, and its consistency and asymptotic distribution are established. A simulation study suggests better small and large sample properties than for alternative estimators. An example using prostate cancer data illustrates the method. PMID:23843661

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

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.; Pashov, Asen

2017-01-01

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

$L^1$ penalization of volumetric dose objectives in optimal control of PDEs

DOE PAGES

Barnard, Richard C.; Clason, Christian

2017-02-11

This work is concerned with a class of PDE-constrained optimization problems that are motivated by an application in radiotherapy treatment planning. Here the primary design objective is to minimize the volume where a functional of the state violates a prescribed level, but prescribing these levels in the form of pointwise state constraints leads to infeasible problems. We therefore propose an alternative approach based on L 1 penalization of the violation that is also applicable when state constraints are infeasible. We establish well-posedness of the corresponding optimal control problem, derive first-order optimality conditions, discuss convergence of minimizers as the penalty parametermore » tends to infinity, and present a semismooth Newton method for their efficient numerical solution. Finally, the performance of this method for a model problem is illustrated and contrasted with an alternative approach based on (regularized) state constraints.« less

An efficient structural finite element for inextensible flexible risers

NASA Astrophysics Data System (ADS)

Papathanasiou, T. K.; Markolefas, S.; Khazaeinejad, P.; Bahai, H.

2017-12-01

A core part of all numerical models used for flexible riser analysis is the structural component representing the main body of the riser as a slender beam. Loads acting on this structural element are self-weight, buoyant and hydrodynamic forces, internal pressure and others. A structural finite element for an inextensible riser with a point-wise enforcement of the inextensibility constrain is presented. In particular, the inextensibility constraint is applied only at the nodes of the meshed arc length parameter. Among the virtues of the proposed approach is the flexibility in the application of boundary conditions and the easy incorporation of dissipative forces. Several attributes of the proposed finite element scheme are analysed and computation times for the solution of some simplified examples are discussed. Future developments aim at the appropriate implementation of material and geometric parameters for the beam model, i.e. flexural and torsional rigidity.

Feedback mechanism for smart nozzles and nebulizers

DOEpatents

Montaser, Akbar [Potomac, MD; Jorabchi, Kaveh [Arlington, VA; Kahen, Kaveh [Kleinburg, CA

2009-01-27

Nozzles and nebulizers able to produce aerosol with optimum and reproducible quality based on feedback information obtained using laser imaging techniques. Two laser-based imaging techniques based on particle image velocimetry (PTV) and optical patternation map and contrast size and velocity distributions for indirect and direct pneumatic nebulizations in plasma spectrometry. Two pulses from thin laser sheet with known time difference illuminate droplets flow field. Charge coupled device (CCL)) captures scattering of laser light from droplets, providing two instantaneous particle images. Pointwise cross-correlation of corresponding images yields two-dimensional velocity map of aerosol velocity field. For droplet size distribution studies, solution is doped with fluorescent dye and both laser induced florescence (LIF) and Mie scattering images are captured simultaneously by two CCDs with the same field of view. Ratio of LIF/Mie images provides relative droplet size information, then scaled by point calibration method via phase Doppler particle analyzer.

Wavelets and distributed approximating functionals

NASA Astrophysics Data System (ADS)

Wei, G. W.; Kouri, D. J.; Hoffman, D. K.

1998-07-01

A general procedure is proposed for constructing father and mother wavelets that have excellent time-frequency localization and can be used to generate entire wavelet families for use as wavelet transforms. One interesting feature of our father wavelets (scaling functions) is that they belong to a class of generalized delta sequences, which we refer to as distributed approximating functionals (DAFs). We indicate this by the notation wavelet-DAFs. Correspondingly, the mother wavelets generated from these wavelet-DAFs are appropriately called DAF-wavelets. Wavelet-DAFs can be regarded as providing a pointwise (localized) spectral method, which furnishes a bridge between the traditional global methods and local methods for solving partial differential equations. They are shown to provide extremely accurate numerical solutions for a number of nonlinear partial differential equations, including the Korteweg-de Vries (KdV) equation, for which a previous method has encountered difficulties (J. Comput. Phys. 132 (1997) 233).

Matrix metalloproteinases and educational attainment in refractive error: evidence of gene-environment interactions in the AREDS study

PubMed Central

Wojciechowski, Robert; Yee, Stephanie S.; Simpson, Claire L.; Bailey-Wilson, Joan E.; Stambolian, Dwight

2012-01-01

Purpose A previous study of Old Order Amish families has shown association of ocular refraction with markers proximal to matrix metalloproteinase (MMP) genes MMP1 and MMP10 and intragenic to MMP2. We conducted a candidate gene replication study of association between refraction and single nucleotide polymorphisms (SNPs) within these genomic regions. Design Candidate gene genetic association study. Participants 2,000 participants drawn from the Age Related Eye Disease Study (AREDS) were chosen for genotyping. After quality control filtering, 1912 individuals were available for analysis. Methods Microarray genotyping was performed using the HumanOmni 2.5 bead array. SNPs originally typed in the previous Amish association study were extracted for analysis. In addition, haplotype tagging SNPs were genotyped using TaqMan assays. Quantitative trait association analyses of mean spherical equivalent refraction (MSE) were performed on 30 markers using linear regression models and an additive genetic risk model, while adjusting for age, sex, education, and population substructure. Post-hoc analyses were performed after stratifying on a dichotomous education variable. Pointwise (P-emp) and multiple-test study-wise (P-multi) significance levels were calculated empirically through permutation. Main outcome measures MSE was used as a quantitative measure of ocular refraction. Results The mean age and ocular refraction were 68 years (SD=4.7) and +0.55 D (SD=2.14), respectively. Pointwise statistical significance was obtained for rs1939008 (P-emp=0.0326). No SNP attained statistical significance after correcting for multiple testing. In stratified analyses, multiple SNPs reached pointwise significance in the lower-education group: 2 of these were statistically significant after multiple testing correction. The two highest-ranking SNPs in Amish families (rs1939008 and rs9928731) showed pointwise P-emp<0.01 in the lower-education stratum of AREDS participants. Conclusions We show suggestive evidence of replication of an association signal for ocular refraction to a marker between MMP1 and MMP10. We also provide evidence of a gene-environment interaction between previously-reported markers and education on refractive error. Variants in MMP1- MMP10 and MMP2 regions appear to affect population variation in ocular refraction in environmental conditions less favorable for myopia development. PMID:23098370

Test–Retest Reproducibility of the Microperimeter MP3 With Fundus Image Tracking in Healthy Subjects and Patients With Macular Disease

PubMed Central

Palkovits, Stefan; Hirnschall, Nino; Georgiev, Stefan; Leisser, Christoph

2018-01-01

Purpose To evaluate the test–retest reproducibility of a novel microperimeter with fundus image tracking (MP3, Nidek Co, Japan) in healthy subjects and patients with macular disease. Methods Ten healthy subjects and 20 patients suffering from range of macular diseases were included. After training measurements, two additional microperimetry measurements were scheduled. Test–retest reproducibility was assessed for mean retinal sensitivity, pointwise sensitivity, and deep scotoma size using the coefficient of repeatability and Bland-Altman diagrams. In addition, in a subgroup of patients microperimetry was compared with conventional perimetry. Results Average differences in mean retinal sensitivity between the two study measurements were 0.26 ± 1.7 dB (median 0 dB; interquartile range [IQR] −1 to 1) for the healthy and 0.36 ± 2.5 dB (median 0 dB; IQR −1 to 2) for the macular patient group. Coefficients of repeatability for mean retinal sensitivity and pointwise retinal sensitivity were 1.2 and 3.3 dB for the healthy subjects and 1.6 and 5.0 dB for the macular disease patients, respectively. Absolute agreement in deep scotoma size between both study days was found in 79.9% of the test loci. Conclusion The microperimeter MP3 shows an adequate test–retest reproducibility for mean retinal sensitivity, pointwise retinal sensitivity, and deep scotoma size in healthy subjects and patients suffering from macular disease. Furthermore, reproducibility of microperimetry is higher than conventional perimetry. Translational Relevance Reproducibility is an important measure for each diagnostic device. Especially in a clinical setting high reproducibility set the basis to achieve reliable results using the specific device. Therefore, assessment of the reproducibility is of eminent importance to interpret the findings of future studies. PMID:29430338

Test-Retest Reproducibility of the Microperimeter MP3 With Fundus Image Tracking in Healthy Subjects and Patients With Macular Disease.

PubMed

Palkovits, Stefan; Hirnschall, Nino; Georgiev, Stefan; Leisser, Christoph; Findl, Oliver

2018-02-01

To evaluate the test-retest reproducibility of a novel microperimeter with fundus image tracking (MP3, Nidek Co, Japan) in healthy subjects and patients with macular disease. Ten healthy subjects and 20 patients suffering from range of macular diseases were included. After training measurements, two additional microperimetry measurements were scheduled. Test-retest reproducibility was assessed for mean retinal sensitivity, pointwise sensitivity, and deep scotoma size using the coefficient of repeatability and Bland-Altman diagrams. In addition, in a subgroup of patients microperimetry was compared with conventional perimetry. Average differences in mean retinal sensitivity between the two study measurements were 0.26 ± 1.7 dB (median 0 dB; interquartile range [IQR] -1 to 1) for the healthy and 0.36 ± 2.5 dB (median 0 dB; IQR -1 to 2) for the macular patient group. Coefficients of repeatability for mean retinal sensitivity and pointwise retinal sensitivity were 1.2 and 3.3 dB for the healthy subjects and 1.6 and 5.0 dB for the macular disease patients, respectively. Absolute agreement in deep scotoma size between both study days was found in 79.9% of the test loci. The microperimeter MP3 shows an adequate test-retest reproducibility for mean retinal sensitivity, pointwise retinal sensitivity, and deep scotoma size in healthy subjects and patients suffering from macular disease. Furthermore, reproducibility of microperimetry is higher than conventional perimetry. Reproducibility is an important measure for each diagnostic device. Especially in a clinical setting high reproducibility set the basis to achieve reliable results using the specific device. Therefore, assessment of the reproducibility is of eminent importance to interpret the findings of future studies.

Fast function-on-scalar regression with penalized basis expansions.

PubMed

Reiss, Philip T; Huang, Lei; Mennes, Maarten

2010-01-01

Regression models for functional responses and scalar predictors are often fitted by means of basis functions, with quadratic roughness penalties applied to avoid overfitting. The fitting approach described by Ramsay and Silverman in the 1990 s amounts to a penalized ordinary least squares (P-OLS) estimator of the coefficient functions. We recast this estimator as a generalized ridge regression estimator, and present a penalized generalized least squares (P-GLS) alternative. We describe algorithms by which both estimators can be implemented, with automatic selection of optimal smoothing parameters, in a more computationally efficient manner than has heretofore been available. We discuss pointwise confidence intervals for the coefficient functions, simultaneous inference by permutation tests, and model selection, including a novel notion of pointwise model selection. P-OLS and P-GLS are compared in a simulation study. Our methods are illustrated with an analysis of age effects in a functional magnetic resonance imaging data set, as well as a reanalysis of a now-classic Canadian weather data set. An R package implementing the methods is publicly available.

Generalized local emission tomography

DOEpatents

Katsevich, Alexander J.

1998-01-01

Emission tomography enables locations and values of internal isotope density distributions to be determined from radiation emitted from the whole object. In the method for locating the values of discontinuities, the intensities of radiation emitted from either the whole object or a region of the object containing the discontinuities are inputted to a local tomography function .function..sub..LAMBDA..sup.(.PHI.) to define the location S of the isotope density discontinuity. The asymptotic behavior of .function..sub..LAMBDA..sup.(.PHI.) is determined in a neighborhood of S, and the value for the discontinuity is estimated from the asymptotic behavior of .function..sub..LAMBDA..sup.(.PHI.) knowing pointwise values of the attenuation coefficient within the object. In the method for determining the location of the discontinuity, the intensities of radiation emitted from an object are inputted to a local tomography function .function..sub..LAMBDA..sup.(.PHI.) to define the location S of the density discontinuity and the location .GAMMA. of the attenuation coefficient discontinuity. Pointwise values of the attenuation coefficient within the object need not be known in this case.

Galerkin methods for Boltzmann-Poisson transport with reflection conditions on rough boundaries

NASA Astrophysics Data System (ADS)

Morales Escalante, José A.; Gamba, Irene M.

2018-06-01

We consider in this paper the mathematical and numerical modeling of reflective boundary conditions (BC) associated to Boltzmann-Poisson systems, including diffusive reflection in addition to specularity, in the context of electron transport in semiconductor device modeling at nano scales, and their implementation in Discontinuous Galerkin (DG) schemes. We study these BC on the physical boundaries of the device and develop a numerical approximation to model an insulating boundary condition, or equivalently, a pointwise zero flux mathematical condition for the electron transport equation. Such condition balances the incident and reflective momentum flux at the microscopic level, pointwise at the boundary, in the case of a more general mixed reflection with momentum dependant specularity probability p (k →). We compare the computational prediction of physical observables given by the numerical implementation of these different reflection conditions in our DG scheme for BP models, and observe that the diffusive condition influences the kinetic moments over the whole domain in position space.

Point-wise and whole-field laser speckle intensity fluctuation measurements applied to botanical specimens

NASA Astrophysics Data System (ADS)

Zhao, Yang; Wang, Junlan; Wu, Xiaoping; Williams, Fred W.; Schmidt, Richard J.

1997-12-01

Based on multi-scattering speckle theory, the speckle fields generated by plant specimens irradiated by laser light have been studied using a pointwise method. In addition, a whole-field method has been developed with which entire botanical specimens may be studied. Results are reported from measurements made on tomato and apple fruits, orange peel, leaves of tobacco seedlings, leaves of shihu seedlings (a Chinese medicinal herb), soy-bean sprouts, and leaves from an unidentified trailing houseplant. Although differences where observed in the temporal fluctuations of speckles that could be ascribed to differences in age and vitality, the growing tip of the bean sprout and the shihu seedling both generated virtually stationary speckles such as were observed from boiled orange peel and from localised heat-damaged regions on apple fruit. Our results suggest that both the identity of the botanical specimen and the site at which measurements are taken are likely to critically affect the observation or otherwise of temporal fluctuations of laser speckles.

Exact simulation of max-stable processes.

PubMed

Dombry, Clément; Engelke, Sebastian; Oesting, Marco

2016-06-01

Max-stable processes play an important role as models for spatial extreme events. Their complex structure as the pointwise maximum over an infinite number of random functions makes their simulation difficult. Algorithms based on finite approximations are often inexact and computationally inefficient. We present a new algorithm for exact simulation of a max-stable process at a finite number of locations. It relies on the idea of simulating only the extremal functions, that is, those functions in the construction of a max-stable process that effectively contribute to the pointwise maximum. We further generalize the algorithm by Dieker & Mikosch (2015) for Brown-Resnick processes and use it for exact simulation via the spectral measure. We study the complexity of both algorithms, prove that our new approach via extremal functions is always more efficient, and provide closed-form expressions for their implementation that cover most popular models for max-stable processes and multivariate extreme value distributions. For simulation on dense grids, an adaptive design of the extremal function algorithm is proposed.

Optimal bounds and extremal trajectories for time averages in dynamical systems

NASA Astrophysics Data System (ADS)

Tobasco, Ian; Goluskin, David; Doering, Charles

2017-11-01

For systems governed by differential equations it is natural to seek extremal solution trajectories, maximizing or minimizing the long-time average of a given quantity of interest. A priori bounds on optima can be proved by constructing auxiliary functions satisfying certain point-wise inequalities, the verification of which does not require solving the underlying equations. We prove that for any bounded autonomous ODE, the problems of finding extremal trajectories on the one hand and optimal auxiliary functions on the other are strongly dual in the sense of convex duality. As a result, auxiliary functions provide arbitrarily sharp bounds on optimal time averages. Furthermore, nearly optimal auxiliary functions provide volumes in phase space where maximal and nearly maximal trajectories must lie. For polynomial systems, such functions can be constructed by semidefinite programming. We illustrate these ideas using the Lorenz system, producing explicit volumes in phase space where extremal trajectories are guaranteed to reside. Supported by NSF Award DMS-1515161, Van Loo Postdoctoral Fellowships, and the John Simon Guggenheim Foundation.

One shot methods for optimal control of distributed parameter systems 1: Finite dimensional control

NASA Technical Reports Server (NTRS)

Taasan, Shlomo

1991-01-01

The efficient numerical treatment of optimal control problems governed by elliptic partial differential equations (PDEs) and systems of elliptic PDEs, where the control is finite dimensional is discussed. Distributed control as well as boundary control cases are discussed. The main characteristic of the new methods is that they are designed to solve the full optimization problem directly, rather than accelerating a descent method by an efficient multigrid solver for the equations involved. The methods use the adjoint state in order to achieve efficient smoother and a robust coarsening strategy. The main idea is the treatment of the control variables on appropriate scales, i.e., control variables that correspond to smooth functions are solved for on coarse grids depending on the smoothness of these functions. Solution of the control problems is achieved with the cost of solving the constraint equations about two to three times (by a multigrid solver). Numerical examples demonstrate the effectiveness of the method proposed in distributed control case, pointwise control and boundary control problems.

Energy balance and mass conservation in reduced order models of fluid flows

NASA Astrophysics Data System (ADS)

Mohebujjaman, Muhammad; Rebholz, Leo G.; Xie, Xuping; Iliescu, Traian

2017-10-01

In this paper, we investigate theoretically and computationally the conservation properties of reduced order models (ROMs) for fluid flows. Specifically, we investigate whether the ROMs satisfy the same (or similar) energy balance and mass conservation as those satisfied by the Navier-Stokes equations. All of our theoretical findings are illustrated and tested in numerical simulations of a 2D flow past a circular cylinder at a Reynolds number Re = 100. First, we investigate the ROM energy balance. We show that using the snapshot average for the centering trajectory (which is a popular treatment of nonhomogeneous boundary conditions in ROMs) yields an incorrect energy balance. Then, we propose a new approach, in which we replace the snapshot average with the Stokes extension. Theoretically, the Stokes extension produces an accurate energy balance. Numerically, the Stokes extension yields more accurate results than the standard snapshot average, especially for longer time intervals. Our second contribution centers around ROM mass conservation. We consider ROMs created using two types of finite elements: the standard Taylor-Hood (TH) element, which satisfies the mass conservation weakly, and the Scott-Vogelius (SV) element, which satisfies the mass conservation pointwise. Theoretically, the error estimates for the SV-ROM are sharper than those for the TH-ROM. Numerically, the SV-ROM yields significantly more accurate results, especially for coarser meshes and longer time intervals.

Effects of Time-Dependent Inflow Perturbations on Turbulent Flow in a Street Canyon

NASA Astrophysics Data System (ADS)

Duan, G.; Ngan, K.

2017-12-01

Urban flow and turbulence are driven by atmospheric flows with larger horizontal scales. Since building-resolving computational fluid dynamics models typically employ steady Dirichlet boundary conditions or forcing, the accuracy of numerical simulations may be limited by the neglect of perturbations. We investigate the sensitivity of flow within a unit-aspect-ratio street canyon to time-dependent perturbations near the inflow boundary. Using large-eddy simulation, time-periodic perturbations to the streamwise velocity component are incorporated via the nudging technique. Spatial averages of pointwise differences between unperturbed and perturbed velocity fields (i.e., the error kinetic energy) show a clear dependence on the perturbation period, though spatial structures are largely insensitive to the time-dependent forcing. The response of the error kinetic energy is maximized for perturbation periods comparable to the time scale of the mean canyon circulation. Frequency spectra indicate that this behaviour arises from a resonance between the inflow forcing and the mean motion around closed streamlines. The robustness of the results is confirmed using perturbations derived from measurements of roof-level wind speed.

Aeroacoustic Simulations of a Nose Landing Gear with FUN3D: A Grid Refinement Study

NASA Technical Reports Server (NTRS)

Vatsa, Veer N.; Khorrami, Mehdi R.; Lockard, David P.

2017-01-01

A systematic grid refinement study is presented for numerical simulations of a partially-dressed, cavity-closed (PDCC) nose landing gear configuration that was tested in the University of Florida's open-jet acoustic facility known as the UFAFF. The unstructured-grid flow solver FUN3D is used to compute the unsteady flow field for this configuration. Mixed-element grids generated using the Pointwise (Registered Trademark) grid generation software are used for numerical simulations. Particular care is taken to ensure quality cells and proper resolution in critical areas of interest in an effort to minimize errors introduced by numerical artifacts. A set of grids was generated in this manner to create a family of uniformly refined grids. The finest grid was then modified to coarsen the wall-normal spacing to create a grid suitable for the wall-function implementation in FUN3D code. A hybrid Reynolds-averaged Navier-Stokes/large eddy simulation (RANS/LES) turbulence modeling approach is used for these simulations. Time-averaged and instantaneous solutions obtained on these grids are compared with the measured data. These CFD solutions are used as input to a FfowcsWilliams-Hawkings (FW-H) noise propagation code to compute the farfield noise levels. The agreement of the computed results with the experimental data improves as the grid is refined.

THE ARS-MISSOURI SOIL STRENGTH PROFILE SENSOR: CURRENT STATUS AND FUTURE PROSPECTS

USDA-ARS?s Scientific Manuscript database

Soil compaction that is induced by tillage and traction is an ongoing concern in crop production, and also has environmental consequences. Although cone penetrometers provide standardized compaction measurements, the pointwise data collected makes it difficult to obtain enough data to represent with...

On-the-fly Doppler broadening of unresolved resonance region cross sections

DOE PAGES

Walsh, Jonathan A.; Forget, Benoit; Smith, Kord S.; ...

2017-07-29

In this paper, two methods for computing temperature-dependent unresolved resonance region cross sections on-the-fly within continuous-energy Monte Carlo neutron transport simulations are presented. The first method calculates Doppler broadened cross sections directly from zero-temperature average resonance parameters. In a simulation, at each event that requires cross section values, a realization of unresolved resonance parameters is generated about the desired energy and temperature-dependent single-level Breit-Wigner resonance cross sections are computed directly via the analytical Ψ-x Doppler integrals. The second method relies on the generation of equiprobable cross section magnitude bands on an energy-temperature mesh. Within a simulation, the bands are sampledmore » and interpolated in energy and temperature to obtain cross section values on-the-fly. Both of the methods, as well as their underlying calculation procedures, are verified numerically in extensive code-to-code comparisons. Energy-dependent pointwise cross sections calculated with the newly-implemented procedures are shown to be in excellent agreement with those calculated by a widely-used nuclear data processing code. Relative differences at or below 0.1% are observed. Integral criticality benchmark results computed with the proposed methods are shown to reproduce those computed with a state-of-the-art processed nuclear data library very well. In simulations of fast spectrum systems which are highly-sensitive to the representation of cross section data in the unresolved region, k-eigenvalue and neutron flux spectra differences of <10 pcm and <1.0% are observed, respectively. The direct method is demonstrated to be well-suited to the calculation of reference solutions — against which results obtained with a discretized representation may be assessed — as a result of its treatment of the energy, temperature, and cross section magnitude variables as continuous. Also, because there is no pre-processed data to store (only temperature-independent average resonance parameters) the direct method is very memory-efficient. Typically, only a few kB of memory are needed to store all required unresolved region data for a single nuclide. However, depending on the details of a particular simulation, performing URR cross section calculations on-the-fly can significantly increase simulation times. Alternatively, the method of interpolating equiprobable probability bands is demonstrated to produce results that are as accurate as the direct reference solutions, to within arbitrary precision, with high computational efficiency in terms of memory requirements and simulation time. Analyses of a fast spectrum system show that interpolation on a coarse energy-temperature mesh can be used to reproduce reference k-eigenvalue results obtained with cross sections calculated continuously in energy and directly at an exact temperature to within <10 pcm. Probability band data on a mesh encompassing the range of temperatures relevant to reactor analysis usually require around 100 kB of memory per nuclide. Finally, relative to the case in which probability table data generated at a single, desired temperature are used, minor increases in simulation times are observed when probability band interpolation is employed.« less

Modeling spanwise nonuniformity in the cross-sectional analysis of composite beams

NASA Astrophysics Data System (ADS)

Ho, Jimmy Cheng-Chung

Spanwise nonuniformity effects are modeled in the cross-sectional analysis of beam theory. This modeling adheres to an established numerical framework on cross-sectional analysis of uniform beams with arbitrary cross-sections. This framework is based on two concepts: decomposition of the rotation tensor and the variational-asymptotic method. Allowance of arbitrary materials and geometries in the cross-section is from discretization of the warping field by finite elements. By this approach, dimensional reduction from three-dimensional elasticity is performed rigorously and the sectional strain energy is derived to be asymptotically-correct. Elastic stiffness matrices are derived for inputs into the global beam analysis. Recovery relations for the displacement, stress, and strain fields are also derived with care to be consistent with the energy. Spanwise nonuniformity effects appear in the form of pointwise and sectionwise derivatives, which are approximated by finite differences. The formulation also accounts for the effects of spanwise variations in initial twist and/or curvature. A linearly tapered isotropic strip is analyzed to demonstrate spanwise nonuniformity effects on the cross-sectional analysis. The analysis is performed analytically by the variational-asymptotic method. Results from beam theory are validated against solutions from plane stress elasticity. These results demonstrate that spanwise nonuniformity effects become significant as the rate at which the cross-sections vary increases. The modeling of transverse shear modes of deformation is accomplished by transforming the strain energy into generalized Timoshenko form. Approximations in this transformation procedure from previous works, when applied to uniform beams, are identified. The approximations are not used in the present work so as to retain more accuracy. Comparison of present results with those previously published shows that these approximations sometimes change the results measurably and thus are inappropriate. Static and dynamic results, from the global beam analysis, are calculated to show the differences between using stiffness constants from previous works and the present work. As a form of validation of the transformation procedure, calculations from the global beam analysis of initially twisted isotropic beams from using curvilinear coordinate axes featuring twist are shown to be equivalent to calculations using Cartesian coordinates.

Incipient singularities in the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Siggia, E. D.; Pumir, A.

1985-01-01

Infinite pointwise stretching in a finite time for general initial conditions is found in a simulation of the Biot-Savart equation for a slender vortex tube in three dimensions. Viscosity is ineffective in limiting the divergence in the vorticity as long as it remains concentrated in tubes. Stability has not been shown.

Returns to Scale and Economies of Scale: Further Observations.

ERIC Educational Resources Information Center

Gelles, Gregory M.; Mitchell, Douglas W.

1996-01-01

Maintains that most economics textbooks continue to repeat past mistakes concerning returns to scale and economies of scale under assumptions of constant and nonconstant input prices. Provides an adaptation for a calculus-based intermediate microeconomics class that demonstrates the pointwise relationship between returns to scale and economies of…

Graphical Construction of a Local Perspective on Differentiation and Integration

ERIC Educational Resources Information Center

Hong, Ye Yoon; Thomas, Michael O. J.

2015-01-01

Recent studies of the transition from school to university mathematics have identified a number of epistemological gaps, including the need to change from an emphasis on equality to that of inequality. Another crucial epistemological change during this transition involves the movement from the pointwise and global perspectives of functions usually…

Stress-induced alterations of left-right electrodermal activity coupling indexed by pointwise transinformation.

PubMed

Světlák, M; Bob, P; Roman, R; Ježek, S; Damborská, A; Chládek, J; Shaw, D J; Kukleta, M

2013-01-01

In this study, we tested the hypothesis that experimental stress induces a specific change of left-right electrodermal activity (EDA) coupling pattern, as indexed by pointwise transinformation (PTI). Further, we hypothesized that this change is associated with scores on psychometric measures of the chronic stress-related psychopathology. Ninety-nine university students underwent bilateral measurement of EDA during rest and stress-inducing Stroop test and completed a battery of self-report measures of chronic stress-related psychopathology. A significant decrease in the mean PTI value was the prevalent response to the stress conditions. No association between chronic stress and PTI was found. Raw scores of psychometric measures of stress-related psychopathology had no effect on either the resting levels of PTI or the amount of stress-induced PTI change. In summary, acute stress alters the level of coupling pattern of cortico-autonomic influences on the left and right sympathetic pathways to the palmar sweat glands. Different results obtained using the PTI, EDA laterality coefficient, and skin conductance level also show that the PTI algorithm represents a new analytical approach to EDA asymmetry description.

Continuity properties of the semi-group and its integral kernel in non-relativistic QED

NASA Astrophysics Data System (ADS)

Matte, Oliver

2016-07-01

Employing recent results on stochastic differential equations associated with the standard model of non-relativistic quantum electrodynamics by B. Güneysu, J. S. Møller, and the present author, we study the continuity of the corresponding semi-group between weighted vector-valued Lp-spaces, continuity properties of elements in the range of the semi-group, and the pointwise continuity of an operator-valued semi-group kernel. We further discuss the continuous dependence of the semi-group and its integral kernel on model parameters. All these results are obtained for Kato decomposable electrostatic potentials and the actual assumptions on the model are general enough to cover the Nelson model as well. As a corollary, we obtain some new pointwise exponential decay and continuity results on elements of low-energetic spectral subspaces of atoms or molecules that also take spin into account. In a simpler situation where spin is neglected, we explain how to verify the joint continuity of positive ground state eigenvectors with respect to spatial coordinates and model parameters. There are no smallness assumptions imposed on any model parameter.

A Genomewide Linkage Scan of Cocaine Dependence and Major Depressive Episode in Two Populations

PubMed Central

Yang, Bao-Zhu; Han, Shizhong; Kranzler, Henry R; Farrer, Lindsay A; Gelernter, Joel

2011-01-01

Cocaine dependence (CD) and major depressive episode (MDE) frequently co-occur with poorer treatment outcome and higher relapse risk. Shared genetic risk was affirmed; to date, there have been no reports of genomewide linkage scans (GWLSs) surveying the susceptibility regions for comorbid CD and MDE (CD–MDE). We aimed to identify chromosomal regions and candidate genes susceptible to CD, MDE, and CD–MDE in African Americans (AAs) and European Americans (EAs). A total of 1896 individuals were recruited from 384 AA and 355 EA families, each with at least a sibling-pair with CD and/or opioid dependence. Array-based genotyping of about 6000 single-nucleotide polymorphisms was completed for all individuals. Parametric and non-parametric genomewide linkage analyses were performed. We found a genomewide-significant linkage peak on chromosome 7 at 183.4 cM for non-parametric analysis of CD–MDE in AAs (lod=3.8, genomewide empirical p=0.016; point-wise p=0.00001). A nearly genomewide significant linkage was identified for CD–MDE in EAs on chromosome 5 at 14.3 cM (logarithm of odds (lod)=2.95, genomewide empirical p=0.055; point-wise p=0.00012). Parametric analysis corroborated the findings in these two regions and improved the support for the peak on chromosome 5 so that it reached genomewide significance (heterogeneity lod=3.28, genomewide empirical p=0.046; point-wise p=0.00053). This is the first GWLS for CD–MDE. The genomewide significant linkage regions on chromosomes 5 and 7 harbor four particularly promising candidate genes: SRD5A1, UBE3C, PTPRN2, and VIPR2. Replication of the linkage findings in other populations is warranted, as is a focused analysis of the genes located in the linkage regions implicated here. PMID:21849985

Characterizing heterogeneous properties of cerebral aneurysms with unknown stress-free geometry: a precursor to in vivo identification.

PubMed

Zhao, Xuefeng; Raghavan, Madhavan L; Lu, Jia

2011-05-01

Knowledge of elastic properties of cerebral aneurysms is crucial for understanding the biomechanical behavior of the lesion. However, characterizing tissue properties using in vivo motion data presents a tremendous challenge. Aside from the limitation of data accuracy, a pressing issue is that the in vivo motion does not expose the stress-free geometry. This is compounded by the nonlinearity, anisotropy, and heterogeneity of the tissue behavior. This article introduces a method for identifying the heterogeneous properties of aneurysm wall tissue under unknown stress-free configuration. In the proposed approach, an accessible configuration is taken as the reference; the unknown stress-free configuration is represented locally by a metric tensor describing the prestrain from the stress-free configuration to the reference configuration. Material parameters are identified together with the metric tensor pointwisely. The paradigm is tested numerically using a forward-inverse analysis loop. An image-derived sac is considered. The aneurysm tissue is modeled as an eightply laminate whose constitutive behavior is described by an anisotropic hyperelastic strain-energy function containing four material parameters. The parameters are assumed to vary continuously in two assigned patterns to represent two types of material heterogeneity. Nine configurations between the diastolic and systolic pressures are generated by forward quasi-static finite element analyses. These configurations are fed to the inverse analysis to delineate the material parameters and the metric tensor. The recovered and the assigned distributions are in good agreement. A forward verification is conducted by comparing the displacement solutions obtained from the recovered and the assigned material parameters at a different pressure. The nodal displacements are found in excellent agreement.

Space-time mesh adaptation for solute transport in randomly heterogeneous porous media.

PubMed

Dell'Oca, Aronne; Porta, Giovanni Michele; Guadagnini, Alberto; Riva, Monica

2018-05-01

We assess the impact of an anisotropic space and time grid adaptation technique on our ability to solve numerically solute transport in heterogeneous porous media. Heterogeneity is characterized in terms of the spatial distribution of hydraulic conductivity, whose natural logarithm, Y, is treated as a second-order stationary random process. We consider nonreactive transport of dissolved chemicals to be governed by an Advection Dispersion Equation at the continuum scale. The flow field, which provides the advective component of transport, is obtained through the numerical solution of Darcy's law. A suitable recovery-based error estimator is analyzed to guide the adaptive discretization. We investigate two diverse strategies guiding the (space-time) anisotropic mesh adaptation. These are respectively grounded on the definition of the guiding error estimator through the spatial gradients of: (i) the concentration field only; (ii) both concentration and velocity components. We test the approach for two-dimensional computational scenarios with moderate and high levels of heterogeneity, the latter being expressed in terms of the variance of Y. As quantities of interest, we key our analysis towards the time evolution of section-averaged and point-wise solute breakthrough curves, second centered spatial moment of concentration, and scalar dissipation rate. As a reference against which we test our results, we consider corresponding solutions associated with uniform space-time grids whose level of refinement is established through a detailed convergence study. We find a satisfactory comparison between results for the adaptive methodologies and such reference solutions, our adaptive technique being associated with a markedly reduced computational cost. Comparison of the two adaptive strategies tested suggests that: (i) defining the error estimator relying solely on concentration fields yields some advantages in grasping the key features of solute transport taking place within low velocity regions, where diffusion-dispersion mechanisms are dominant; and (ii) embedding the velocity field in the error estimator guiding strategy yields an improved characterization of the forward fringe of solute fronts which propagate through high velocity regions. Copyright © 2017 Elsevier B.V. All rights reserved.

Photovoltaic frequency–watt curve design for frequency regulation and fast contingency reserves

DOE PAGES

Johnson, Jay; Neely, Jason C.; Delhotal, Jarod J.; ...

2016-09-02

When renewable energy resources are installed in electricity grids, they typically increase generation variability and displace thermal generator control action and inertia. Grid operators combat these emerging challenges with advanced distributed energy resource (DER) functions to support frequency and provide voltage regulation and protection mechanisms. This paper focuses on providing frequency reserves using autonomous IEC TR 61850-90-7 pointwise frequency-watt (FW) functions that adjust DER active power as a function of measured grid frequency. The importance of incorporating FW functions into a fleet of photovoltaic (PV) systems is demonstrated in simulation. Effects of FW curve design, including curtailment, deadband, and droop,more » were analyzed against performance metrics using Latin hypercube sampling for 20%, 70%, and 120% PV penetration scenarios on the Hawaiian island of Lanai. Finally, to understand the financial implications of FW functions to utilities, a performance function was defined based on monetary costs attributable to curtailed PV production, load shedding, and generator wear. An optimization wrapper was then created to find the best FW function curve for each penetration level. Lastly, it was found that in all cases, the utility would save money by implementing appropriate FW functions.« less

RNAmutants: a web server to explore the mutational landscape of RNA secondary structures

PubMed Central

Waldispühl, Jerome; Devadas, Srinivas; Berger, Bonnie; Clote, Peter

2009-01-01

The history and mechanism of molecular evolution in DNA have been greatly elucidated by contributions from genetics, probability theory and bioinformatics—indeed, mathematical developments such as Kimura's neutral theory, Kingman's coalescent theory and efficient software such as BLAST, ClustalW, Phylip, etc., provide the foundation for modern population genetics. In contrast to DNA, the function of most noncoding RNA depends on tertiary structure, experimentally known to be largely determined by secondary structure, for which dynamic programming can efficiently compute the minimum free energy secondary structure. For this reason, understanding the effect of pointwise mutations in RNA secondary structure could reveal fundamental properties of structural RNA molecules and improve our understanding of molecular evolution of RNA. The web server RNAmutants provides several efficient tools to compute the ensemble of low-energy secondary structures for all k-mutants of a given RNA sequence, where k is bounded by a user-specified upper bound. As we have previously shown, these tools can be used to predict putative deleterious mutations and to analyze regulatory sequences from the hepatitis C and human immunodeficiency genomes. Web server is available at http://bioinformatics.bc.edu/clotelab/RNAmutants/, and downloadable binaries at http://rnamutants.csail.mit.edu/. PMID:19531740

Rational trigonometric approximations using Fourier series partial sums

NASA Technical Reports Server (NTRS)

Geer, James F.

1993-01-01

A class of approximations (S(sub N,M)) to a periodic function f which uses the ideas of Pade, or rational function, approximations based on the Fourier series representation of f, rather than on the Taylor series representation of f, is introduced and studied. Each approximation S(sub N,M) is the quotient of a trigonometric polynomial of degree N and a trigonometric polynomial of degree M. The coefficients in these polynomials are determined by requiring that an appropriate number of the Fourier coefficients of S(sub N,M) agree with those of f. Explicit expressions are derived for these coefficients in terms of the Fourier coefficients of f. It is proven that these 'Fourier-Pade' approximations converge point-wise to (f(x(exp +))+f(x(exp -)))/2 more rapidly (in some cases by a factor of 1/k(exp 2M)) than the Fourier series partial sums on which they are based. The approximations are illustrated by several examples and an application to the solution of an initial, boundary value problem for the simple heat equation is presented.

Electromagnetic scattering of large structures in layered earths using integral equations

NASA Astrophysics Data System (ADS)

Xiong, Zonghou; Tripp, Alan C.

1995-07-01

An electromagnetic scattering algorithm for large conductivity structures in stratified media has been developed and is based on the method of system iteration and spatial symmetry reduction using volume electric integral equations. The method of system iteration divides a structure into many substructures and solves the resulting matrix equation using a block iterative method. The block submatrices usually need to be stored on disk in order to save computer core memory. However, this requires a large disk for large structures. If the body is discretized into equal-size cells it is possible to use the spatial symmetry relations of the Green's functions to regenerate the scattering impedance matrix in each iteration, thus avoiding expensive disk storage. Numerical tests show that the system iteration converges much faster than the conventional point-wise Gauss-Seidel iterative method. The numbers of cells do not significantly affect the rate of convergency. Thus the algorithm effectively reduces the solution of the scattering problem to an order of O(N2), instead of O(N3) as with direct solvers.

Spurious Behavior of Shock-Capturing Methods: Problems Containing Stiff Source Terms and Discontinuities

NASA Technical Reports Server (NTRS)

Yee, Helen M. C.; Kotov, D. V.; Wang, Wei; Shu, Chi-Wang

2013-01-01

The goal of this paper is to relate numerical dissipations that are inherited in high order shock-capturing schemes with the onset of wrong propagation speed of discontinuities. For pointwise evaluation of the source term, previous studies indicated that the phenomenon of wrong propagation speed of discontinuities is connected with the smearing of the discontinuity caused by the discretization of the advection term. The smearing introduces a nonequilibrium state into the calculation. Thus as soon as a nonequilibrium value is introduced in this manner, the source term turns on and immediately restores equilibrium, while at the same time shifting the discontinuity to a cell boundary. The present study is to show that the degree of wrong propagation speed of discontinuities is highly dependent on the accuracy of the numerical method. The manner in which the smearing of discontinuities is contained by the numerical method and the overall amount of numerical dissipation being employed play major roles. Moreover, employing finite time steps and grid spacings that are below the standard Courant-Friedrich-Levy (CFL) limit on shockcapturing methods for compressible Euler and Navier-Stokes equations containing stiff reacting source terms and discontinuities reveals surprising counter-intuitive results. Unlike non-reacting flows, for stiff reactions with discontinuities, employing a time step and grid spacing that are below the CFL limit (based on the homogeneous part or non-reacting part of the governing equations) does not guarantee a correct solution of the chosen governing equations. Instead, depending on the numerical method, time step and grid spacing, the numerical simulation may lead to (a) the correct solution (within the truncation error of the scheme), (b) a divergent solution, (c) a wrong propagation speed of discontinuities solution or (d) other spurious solutions that are solutions of the discretized counterparts but are not solutions of the governing equations. The present investigation for three very different stiff system cases confirms some of the findings of Lafon & Yee (1996) and LeVeque & Yee (1990) for a model scalar PDE. The findings might shed some light on the reported difficulties in numerical combustion and problems with stiff nonlinear (homogeneous) source terms and discontinuities in general.

Diagnostic Imaging in Flames with Instantaneous Planar Coherent Raman Spectroscopy.

PubMed

Bohlin, A; Kliewer, C J

2014-04-03

Spatial mapping of temperature and molecular species concentrations is vitally important in studies of gaseous chemically reacting flows. Temperature marks the evolution of heat release and energy transfer, while species concentration gradients provide critical information on mixing and chemical reaction. Coherent anti-Stokes Raman spectroscopy (CARS) was pioneered in measurements of such processes almost 40 years ago and is authoritative in terms of the accuracy and precision it may provide. While a reacting flow is fully characterized in three-dimensional space, a limitation of CARS has been its applicability as a point-wise measurement technique, motivating advancement toward CARS imaging, and attempts have been made considering one-dimensional probing. Here, we report development of two-dimensional CARS, with the first diagnostics of a planar field in a combusting flow within a single laser pulse, resulting in measured isotherms ranging from 450 K up to typical hydrocarbon flame temperatures of about 2000 K with chemical mapping of O2 and N2.

Receiver Operating Characteristic Analysis for Classification Based on Various Prior Probabilities of Groups with an Application to Breath Analysis

NASA Astrophysics Data System (ADS)

Cimermanová, K.

2009-01-01

In this paper we illustrate the influence of prior probabilities of diseases on diagnostic reasoning. For various prior probabilities of classified groups characterized by volatile organic compounds of breath profile, smokers and non-smokers, we constructed the ROC curve and the Youden index with related asymptotic pointwise confidence intervals.

Grid Work

NASA Technical Reports Server (NTRS)

1998-01-01

Pointwise Inc.'s, Gridgen Software is a system for the generation of 3D (three dimensional) multiple block, structured grids. Gridgen is a visually-oriented, graphics-based interactive code used to decompose a 3D domain into blocks, distribute grid points on curves, initialize and refine grid points on surfaces and initialize volume grid points. Gridgen is available to U.S. citizens and American-owned companies by license.

Testing of the ABBN-RF multigroup data library in photon transport calculations

NASA Astrophysics Data System (ADS)

Koscheev, Vladimir; Lomakov, Gleb; Manturov, Gennady; Tsiboulia, Anatoly

2017-09-01

Gamma radiation is produced via both of nuclear fuel and shield materials. Photon interaction is known with appropriate accuracy, but secondary gamma ray production known much less. The purpose of this work is studying secondary gamma ray production data from neutron induced reactions in iron and lead by using MCNP code and modern nuclear data as ROSFOND, ENDF/B-7.1, JEFF-3.2 and JENDL-4.0. Results of calculations show that all of these nuclear data have different photon production data from neutron induced reactions and have poor agreement with evaluated benchmark experiment. The ABBN-RF multigroup cross-section library is based on the ROSFOND data. It presented in two forms of micro cross sections: ABBN and MATXS formats. Comparison of group-wise calculations using both ABBN and MATXS data to point-wise calculations with the ROSFOND library shows a good agreement. The discrepancies between calculation and experimental C/E results in neutron spectra are in the limit of experimental errors. For the photon spectrum they are out of experimental errors. Results of calculations using group-wise and point-wise representation of cross sections show a good agreement both for photon and neutron spectra.

Cauchy horizon stability in a collapsing spherical dust cloud: II. Energy bounds for test fields and odd-parity gravitational perturbations

NASA Astrophysics Data System (ADS)

Ortiz, Néstor; Sarbach, Olivier

2018-01-01

We analyze the stability of the Cauchy horizon associated with a globally naked, shell-focussing singularity arising from the complete gravitational collapse of a spherical dust cloud. In a previous work, we have studied the dynamics of spherical test scalar fields on such a background. In particular, we proved that such fields cannot develop any divergences which propagate along the Cauchy horizon. In the present work, we extend our analysis to the more general case of test fields without symmetries and to linearized gravitational perturbations with odd parity. To this purpose, we first consider test fields possessing a divergence-free stress-energy tensor satisfying the dominant energy condition, and we prove that a suitable energy norm is uniformly bounded in the domain of dependence of the initial slice. In particular, this result implies that free-falling observers co-moving with the dust particles measure a finite energy of the field, even as they cross the Cauchy horizon at points lying arbitrarily close to the central singularity. Next, for the case of Klein–Gordon fields, we derive point-wise bounds from our energy estimates which imply that the scalar field cannot diverge at the Cauchy horizon, except possibly at the central singular point. Finally, we analyze the behaviour of odd-parity, linear gravitational and dust perturbations of the collapsing spacetime. Similarly to the scalar field case, we prove that the relevant gauge-invariant combinations of the metric perturbations stay bounded away from the central singularity, implying that no divergences can propagate in the vacuum region. Our results are in accordance with previous numerical studies and analytic work in the self-similar case.

Pseudo-point transport technique: a new method for solving the Boltzmann transport equation in media with highly fluctuating cross sections

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

Nakhai, B.

A new method for solving radiation transport problems is presented. The heart of the technique is a new cross section processing procedure for the calculation of group-to-point and point-to-group cross sections sets. The method is ideally suited for problems which involve media with highly fluctuating cross sections, where the results of the traditional multigroup calculations are beclouded by the group averaging procedures employed. Extensive computational efforts, which would be required to evaluate double integrals in the multigroup treatment numerically, prohibit iteration to optimize the energy boundaries. On the other hand, use of point-to-point techniques (as in the stochastic technique) ismore » often prohibitively expensive due to the large computer storage requirement. The pseudo-point code is a hybrid of the two aforementioned methods (group-to-group and point-to-point) - hence the name pseudo-point - that reduces the computational efforts of the former and the large core requirements of the latter. The pseudo-point code generates the group-to-point or the point-to-group transfer matrices, and can be coupled with the existing transport codes to calculate pointwise energy-dependent fluxes. This approach yields much more detail than is available from the conventional energy-group treatments. Due to the speed of this code, several iterations could be performed (in affordable computing efforts) to optimize the energy boundaries and the weighting functions. The pseudo-point technique is demonstrated by solving six problems, each depicting a certain aspect of the technique. The results are presented as flux vs energy at various spatial intervals. The sensitivity of the technique to the energy grid and the savings in computational effort are clearly demonstrated.« less

The NJOY Nuclear Data Processing System, Version 2016

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

Macfarlane, Robert; Muir, Douglas W.; Boicourt, R. M.

The NJOY Nuclear Data Processing System, version 2016, is a comprehensive computer code package for producing pointwise and multigroup cross sections and related quantities from evaluated nuclear data in the ENDF-4 through ENDF-6 legacy card-image formats. NJOY works with evaluated files for incident neutrons, photons, and charged particles, producing libraries for a wide variety of particle transport and reactor analysis codes.

A Radial Basis Function Approach to Financial Time Series Analysis

DTIC Science & Technology

1993-12-01

including efficient methods for parameter estimation and pruning, a pointwise prediction error estimator, and a methodology for controlling the "data...collection of practical techniques to address these issues for a modeling methodology . Radial Basis Function networks. These techniques in- clude efficient... methodology often then amounts to a careful consideration of the interplay between model complexity and reliability. These will be recurrent themes

Measurement and Analysis of Neutron Leakage Spectra from Pb and LBE Cylinders with D-T Neutrons

NASA Astrophysics Data System (ADS)

Chen, Size; Gan, Leting; Li, Taosheng; Han, Yuncheng; Liu, Chao; Jiang, Jieqiong; Wu, Yican

2017-09-01

For validating the current evaluated neutron data libraries, neutron leakage spectra from lead and lead bismuth eutectic (LBE) cylinders have been measured using an intense D-T pulsed neutron source with time-of-flight (TOF) method by Institute of Nuclear Energy Safety Technology (INEST), Chinese Academy of Sciences (CAS). The measured leakage spectra have been compared with the calculated ones using Super Monte Carlo Simulation Program for Nuclear and Radiation Process (SuperMC) with the evaluated pointwise data of lead and bismuth processed from ENDF/B-VII.1, JEFF-3.1 and JENDL-4.0 libraries. This work shows that calculations of the three libraries are all generally consistent with the lead experimental result. For LBE experiment, the JEFF-3.1 and JENDL-4.0 calculations both agree well with the measurement. However, the result of ENDF/B-VII.1 fails to fit with the measured data, especially in the energy range of 5.5 and 7 MeV with difference more than 80%. Through sensitivity analysis with partial cross sections of 209Bi in ENDF/B-VII.1 and JEFF, the difference between the measurement and the ENDF/B-VII.1 calculation in LBE experiment is found due to the neutron data of 209Bi.

Diffusion-limited mixing by incompressible flows

NASA Astrophysics Data System (ADS)

Miles, Christopher J.; Doering, Charles R.

2018-05-01

Incompressible flows can be effective mixers by appropriately advecting a passive tracer to produce small filamentation length scales. In addition, diffusion is generally perceived as beneficial to mixing due to its ability to homogenize a passive tracer. However we provide numerical evidence that, in cases where advection and diffusion are both actively present, diffusion may produce negative effects by limiting the mixing effectiveness of incompressible optimal flows. This limitation appears to be due to the presence of a limiting length scale given by a generalised Batchelor length (Batchelor 1959 J. Fluid Mech. 5 113–33). This length scale limitation may in turn affect long-term mixing rates. More specifically, we consider local-in-time flow optimisation under energy and enstrophy flow constraints with the objective of maximising the mixing rate. We observe that, for enstrophy-bounded optimal flows, the strength of diffusion may not impact the long-term mixing rate. For energy-constrained optimal flows, however, an increase in the strength of diffusion can decrease the mixing rate. We provide analytical lower bounds on mixing rates and length scales achievable under related constraints (point-wise bounded speed and rate-of-strain) by extending the work of Lin et al (2011 J. Fluid Mech. 675 465–76) and Poon (1996 Commun. PDE 21 521–39).

Udzawa-type iterative method with parareal preconditioner for a parabolic optimal control problem

NASA Astrophysics Data System (ADS)

Lapin, A.; Romanenko, A.

2016-11-01

The article deals with the optimal control problem with the parabolic equation as state problem. There are point-wise constraints on the state and control functions. The objective functional involves the observation given in the domain at each moment. The conditions for convergence Udzawa's type iterative method are given. The parareal method to inverse preconditioner is given. The results of calculations are presented.

High order cell-centered scheme totally based on cell average

NASA Astrophysics Data System (ADS)

Liu, Ze-Yu; Cai, Qing-Dong

2018-05-01

This work clarifies the concept of cell average by pointing out the differences between cell average and cell centroid value, which are averaged cell-centered value and pointwise cell-centered value, respectively. Interpolation based on cell averages is constructed and high order QUICK-like numerical scheme is designed for such interpolation. A new approach of error analysis is introduced in this work, which is similar to Taylor’s expansion.

Chaos in the brain: imaging via chaoticity of EEG/MEG signals

NASA Astrophysics Data System (ADS)

Kowalik, Zbigniew J.; Elbert, Thomas; Rockstroh, Brigitte; Hoke, Manfried

1995-03-01

Brain electro- (EEG) or magnetoencephalogram (MEG) can be analyzed by using methods of the nonlinear system theory. We show that even for very short and nonstationary time series it is possible to functionally differentiate various brain activities. Usually the analysis assumes that the analyzed signals are both long and stationary, so that the classic spectral methods can be used. Even more convincing results can be obtained under these circumstances when the dimensional analysis or estimation of the Kolmogorov entropy or the Lyapunov exponent are performed. When measuring the spontaneous activity of a human brain the assumption of stationarity is questionable and `static' methods (correlation dimension, entropy, etc.) are then not adequate. In this case `dynamic' methods like pointwise-D2 dimension or chaoticity measures should be applied. Predictability measures in the form of local Lyapunov exponents are capable of revealing directly the chaoticity of a given process, and can practically be applied for functional differentiation of brain activity. We exemplify these in cases of apallic syndrome, tinnitus and schizophrenia. We show that: the average chaoticity in apallic syndrome differentiates brain states both in space and time, chaoticity changes temporally in case of schizophrenia (critical jumps of chaoticity), chaoticity changes locally in space, i.e., in the cortex plane in case of tinnitus.

Linkage Analysis of a Model Quantitative Trait in Humans: Finger Ridge Count Shows Significant Multivariate Linkage to 5q14.1

PubMed Central

Medland, Sarah E; Loesch, Danuta Z; Mdzewski, Bogdan; Zhu, Gu; Montgomery, Grant W; Martin, Nicholas G

2007-01-01

The finger ridge count (a measure of pattern size) is one of the most heritable complex traits studied in humans and has been considered a model human polygenic trait in quantitative genetic analysis. Here, we report the results of the first genome-wide linkage scan for finger ridge count in a sample of 2,114 offspring from 922 nuclear families. Both univariate linkage to the absolute ridge count (a sum of all the ridge counts on all ten fingers), and multivariate linkage analyses of the counts on individual fingers, were conducted. The multivariate analyses yielded significant linkage to 5q14.1 (Logarithm of odds [LOD] = 3.34, pointwise-empirical p-value = 0.00025) that was predominantly driven by linkage to the ring, index, and middle fingers. The strongest univariate linkage was to 1q42.2 (LOD = 2.04, point-wise p-value = 0.002, genome-wide p-value = 0.29). In summary, the combination of univariate and multivariate results was more informative than simple univariate analyses alone. Patterns of quantitative trait loci factor loadings consistent with developmental fields were observed, and the simple pleiotropic model underlying the absolute ridge count was not sufficient to characterize the interrelationships between the ridge counts of individual fingers. PMID:17907812

Pointwise approximation of modified conjugate functions by matrix operators of conjugate Fourier series of [Formula: see text]-periodic functions.

PubMed

Kubiak, Mateusz; Łenski, Włodzimierz; Szal, Bogdan

2018-01-01

We extend the results of Xh. Z. Krasniqi (Acta Comment. Univ. Tartu Math. 17:89-101, 2013) and the authors (Acta Comment. Univ. Tartu Math. 13:11-24, 2009; Proc. Est. Acad. Sci. 67:50-60, 2018) to the case when considered function is [Formula: see text]-periodic and the measure of approximation depends on r -differences of the entries of the considered matrices.

Ultrafast exciton migration in an HJ-aggregate: Potential surfaces and quantum dynamics

NASA Astrophysics Data System (ADS)

Binder, Robert; Polkehn, Matthias; Ma, Tianji; Burghardt, Irene

2017-01-01

Quantum dynamical and electronic structure calculations are combined to investigate the mechanism of exciton migration in an oligothiophene HJ aggregate, i.e., a combination of oligomer chains (J-type aggregates) and stacked aggregates of such chains (H-type aggregates). To this end, a Frenkel exciton model is parametrized by a recently introduced procedure [Binder et al., J. Chem. Phys. 141, 014101 (2014)] which uses oligomer excited-state calculations to perform an exact, point-wise mapping of coupled potential energy surfaces to an effective Frenkel model. Based upon this parametrization, the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method is employed to investigate ultrafast dynamics of exciton transfer in a small, asymmetric HJ aggregate model composed of 30 sites and 30 active modes. For a partially delocalized initial condition, it is shown that a torsional defect confines the trapped initial exciton, and planarization induces an ultrafast resonant transition between an HJ-aggregated segment and a covalently bound "dangling chain" end. This model is a minimal realization of experimentally investigated mixed systems exhibiting ultrafast exciton transfer between aggregated, highly planarized chains and neighboring disordered segments.

Visual field progression with frequency-doubling matrix perimetry and standard automated perimetry in patients with glaucoma and in healthy controls.

PubMed

Redmond, Tony; O'Leary, Neil; Hutchison, Donna M; Nicolela, Marcelo T; Artes, Paul H; Chauhan, Balwantray C

2013-12-01

A new analysis method called permutation of pointwise linear regression measures the significance of deterioration over time at each visual field location, combines the significance values into an overall statistic, and then determines the likelihood of change in the visual field. Because the outcome is a single P value, individualized to that specific visual field and independent of the scale of the original measurement, the method is well suited for comparing techniques with different stimuli and scales. To test the hypothesis that frequency-doubling matrix perimetry (FDT2) is more sensitive than standard automated perimetry (SAP) in identifying visual field progression in glaucoma. Patients with open-angle glaucoma and healthy controls were examined by FDT2 and SAP, both with the 24-2 test pattern, on the same day at 6-month intervals in a longitudinal prospective study conducted in a hospital-based setting. Only participants with at least 5 examinations were included. Data were analyzed with permutation of pointwise linear regression. Permutation of pointwise linear regression is individualized to each participant, in contrast to current analyses in which the statistical significance is inferred from population-based approaches. Analyses were performed with both total deviation and pattern deviation. Sixty-four patients and 36 controls were included in the study. The median age, SAP mean deviation, and follow-up period were 65 years, -2.6 dB, and 5.4 years, respectively, in patients and 62 years, +0.4 dB, and 5.2 years, respectively, in controls. Using total deviation analyses, statistically significant deterioration was identified in 17% of patients with FDT2, in 34% of patients with SAP, and in 14% of patients with both techniques; in controls these percentages were 8% with FDT2, 31% with SAP, and 8% with both. Using pattern deviation analyses, statistically significant deterioration was identified in 16% of patients with FDT2, in 17% of patients with SAP, and in 3% of patients with both techniques; in controls these values were 3% with FDT2 and none with SAP. No evidence was found that FDT2 is more sensitive than SAP in identifying visual field deterioration. In about one-third of healthy controls, age-related deterioration with SAP reached statistical significance.

The output least-squares approach to estimating Lamé moduli

NASA Astrophysics Data System (ADS)

Gockenbach, Mark S.

2007-12-01

The Lamé moduli of a heterogeneous, isotropic, planar membrane can be estimated by observing the displacement of the membrane under a known edge traction, and choosing estimates of the moduli that best predict the observed displacement under a finite-element simulation. This algorithm converges to the exact moduli given pointwise measurements of the displacement on an increasingly fine mesh. The error estimates that prove this convergence also show the instability of the inverse problem.

Deformation quantizations with separation of variables on a Kähler manifold

NASA Astrophysics Data System (ADS)

Karabegov, Alexander V.

1996-10-01

We give a simple geometric description of all formal differentiable deformation quantizations on a Kähler manifold M such that for each open subset U⊂ M ⋆-multiplication from the left by a holomorphic function and from the right by an antiholomorphic function on U coincides with the pointwise multiplication by these functions. We show that these quantizations are in 1-1 correspondence with the formal deformations of the original Kähler metrics on M.

Fourier-transform spectroscopy and potential construction of the (2){sup 1}Π state in KCs

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

Birzniece, I.; Nikolayeva, O.; Tamanis, M.

The paper presents an empirical pointwise potential energy curve (PEC) of the (2){sup 1}Π state of the KCs molecule constructed by applying the Inverted Perturbation Approach routine. The experimental term values in the energy range E(v′, J′) ∈ [15 407; 16 579] cm{sup −1} involved in the fit were based on Fourier-Transform spectroscopy data obtained with 0.01 cm{sup −1} accuracy from the laser-induced (2){sup 1}Π → X{sup 1}Σ{sup +} fluorescence spectra. Buffer gas Ar was used to facilitate the appearance of rotation relaxation lines in the spectra, thus enlarging the (2){sup 1}Π data set and allowing determination of the Λ-splitting constants. Themore » data set included vibrational v′ ∈ [0, 28] and rotational J′ ∈ [7, 274] quantum numbers covering about 67% of the potential well. The present PEC reproduces the overall set of data included in the fit with a standard deviation of 0.5 cm{sup −1}. The obtained value of the Λ-doubling constant q = + 1.8 × 10{sup −6} cm{sup −1} for J′ > 50 and v′ ∈ [0, 6] is in an excellent agreement with q = + 1.84 × 10{sup −6} cm{sup −1} reported in Kim, Lee, and Stolyarov [J. Mol. Spectrosc. 256, 57-67 (2009)].« less

More powerful haplotype sharing by accounting for the mode of inheritance.

PubMed

Ziegler, Andreas; Ewhida, Adel; Brendel, Michael; Kleensang, André

2009-04-01

The concept of haplotype sharing (HS) has received considerable attention recently, and several haplotype association methods have been proposed. Here, we extend the work of Beckmann and colleagues [2005 Hum. Hered. 59:67-78] who derived an HS statistic (BHS) as special case of Mantel's space-time clustering approach. The Mantel-type HS statistic correlates genetic similarity with phenotypic similarity across pairs of individuals. While phenotypic similarity is measured as the mean-corrected cross product of phenotypes, we propose to incorporate information of the underlying genetic model in the measurement of the genetic similarity. Specifically, for the recessive and dominant modes of inheritance we suggest the use of the minimum and maximum of shared length of haplotypes around a marker locus for pairs of individuals. If the underlying genetic model is unknown, we propose a model-free HS Mantel statistic using the max-test approach. We compare our novel HS statistics to BHS using simulated case-control data and illustrate its use by re-analyzing data from a candidate region of chromosome 18q from the Rheumatoid Arthritis (RA) Consortium. We demonstrate that our approach is point-wise valid and superior to BHS. In the re-analysis of the RA data, we identified three regions with point-wise P-values<0.005 containing six known genes (PMIP1, MC4R, PIGN, KIAA1468, TNFRSF11A and ZCCHC2) which might be worth follow-up.

Time-lapse electrical resistivity imaging of the thermally affected zone of a Borehole Thermal Energy Storage system near Torino (Northern Italy)

NASA Astrophysics Data System (ADS)

Giordano, N.; Arato, A.; Comina, C.; Mandrone, G.

2017-05-01

A Borehole Thermal Energy Storage living lab was built up nearby Torino (Northern Italy). This living lab aims at testing the ability of the alluvial deposits of the north-western Po Plain to store the thermal energy collected by solar thermal panels and the efficiency of energy storage systems in this climatic context. Different monitoring approaches have been tested and analyzed since the start of the thermal injection in April 2014. Underground temperature monitoring is constantly undertaken by means of several temperature sensors located along the borehole heat exchangers and within the hydraulic circuit. Nevertheless, this can provide only pointwise information about underground temperature distribution. For this reason, a geophysical approach is proposed in order to image the thermally affected zone (TAZ) caused by the heat injection: surface electrical resistivity measurements were carried out with this purpose. In the present paper, results of time-lapse acquisitions during a heating day are reported with the aim of imaging the thermal plume evolution within the subsoil. Resistivity data, calibrated on local temperature measurements, have shown their potentiality in imaging the heated plume of the system and depicting its evolution throughout the day. Different types of data processing were adopted in order to face issues mainly related to a highly urbanized environment. The use of apparent resistivity proved to be in valid agreement with the results of different inversion approaches. The inversion processes did not significantly improve the qualitative and quantitative TAZ imaging in comparison to the pseudo-sections. This suggested the usefulness of apparent resistivity data alone for a rough monitoring of TAZ in this kind of applications.

Fit Point-Wise AB Initio Calculation Potential Energies to a Multi-Dimension Long-Range Model

NASA Astrophysics Data System (ADS)

Zhai, Yu; Li, Hui; Le Roy, Robert J.

2016-06-01

A potential energy surface (PES) is a fundamental tool and source of understanding for theoretical spectroscopy and for dynamical simulations. Making correct assignments for high-resolution rovibrational spectra of floppy polyatomic and van der Waals molecules often relies heavily on predictions generated from a high quality ab initio potential energy surface. Moreover, having an effective analytic model to represent such surfaces can be as important as the ab initio results themselves. For the one-dimensional potentials of diatomic molecules, the most successful such model to date is arguably the ``Morse/Long-Range'' (MLR) function developed by R. J. Le Roy and coworkers. It is very flexible, is everywhere differentiable to all orders. It incorporates correct predicted long-range behaviour, extrapolates sensibly at both large and small distances, and two of its defining parameters are always the physically meaningful well depth {D}_e and equilibrium distance r_e. Extensions of this model, called the Multi-Dimension Morse/Long-Range (MD-MLR) function, linear molecule-linear molecule systems and atom-non-linear molecule system. have been applied successfully to atom-plus-linear molecule, linear molecule-linear molecule and atom-non-linear molecule systems. However, there are several technical challenges faced in modelling the interactions of general molecule-molecule systems, such as the absence of radial minima for some relative alignments, difficulties in fitting short-range potential energies, and challenges in determining relative-orientation dependent long-range coefficients. This talk will illustrate some of these challenges and describe our ongoing work in addressing them. Mol. Phys. 105, 663 (2007); J. Chem. Phys. 131, 204309 (2009); Mol. Phys. 109, 435 (2011). Phys. Chem. Chem. Phys. 10, 4128 (2008); J. Chem. Phys. 130, 144305 (2009) J. Chem. Phys. 132, 214309 (2010) J. Chem. Phys. 140, 214309 (2010)

JEFF-3.1, ENDF/B-VII and JENDL-3.3 Critical Assemblies Benchmarking With the Monte Carlo Code TRIPOLI

NASA Astrophysics Data System (ADS)

Sublet, Jean-Christophe

2008-02-01

ENDF/B-VII.0, the first release of the ENDF/B-VII nuclear data library, was formally released in December 2006. Prior to this event the European JEFF-3.1 nuclear data library was distributed in April 2005, while the Japanese JENDL-3.3 library has been available since 2002. The recent releases of these neutron transport libraries and special purpose files, the updates of the processing tools and the significant progress in computer power and potency, allow today far better leaner Monte Carlo code and pointwise library integration leading to enhanced benchmarking studies. A TRIPOLI-4.4 critical assembly suite has been set up as a collection of 86 benchmarks taken principally from the International Handbook of Evaluated Criticality Benchmarks Experiments (2006 Edition). It contains cases for a variety of U and Pu fuels and systems, ranging from fast to deep thermal solutions and assemblies. It covers cases with a variety of moderators, reflectors, absorbers, spectra and geometries. The results presented show that while the most recent library ENDF/B-VII.0, which benefited from the timely development of JENDL-3.3 and JEFF-3.1, produces better overall results, it suggest clearly also that improvements are still needed. This is true in particular in Light Water Reactor applications for thermal and epithermal plutonium data for all libraries and fast uranium data for JEFF-3.1 and JENDL-3.3. It is also true to state that other domains, in which Monte Carlo code are been used, such as astrophysics, fusion, high-energy or medical, radiation transport in general benefit notably from such enhanced libraries. It is particularly noticeable in term of the number of isotopes, materials available, the overall quality of the data and the much broader energy range for which evaluated (as opposed to modeled) data are available, spanning from meV to hundreds of MeV. In pointing out the impact of the different nuclear data at the library but also the isotopic levels one could not help noticing the importance and difference of the compensating effects that result from their single usage. Library differences are still important but tend to diminish due to the ever increasing and beneficial worldwide collaboration in the field of nuclear data measurement and evaluations.

Robust Controller Design: A Bounded-Input-Bounded-Output Worst-Case Approach

DTIC Science & Technology

1992-03-01

show that 2 implies 1, suppose 1 does not hold, i.e., that p(M) > 1. The Perron - Frobenius theory for nonnegative matrices states that p(M) is itself an...Pz denote the positive cones inside X, Z consisting of elements with nonnegative pointwise components. Define the operator .4 : X -* Z, decomposed...topology.) The dual cone P! again consists of the nonnegative elements in Z*. The Lagrangian can be defined as L(x,z ’) {< x,c" > + < Ax - b,z

Dynamic Sensing Performance of a Point-Wise Fiber Bragg Grating Displacement Measurement System Integrated in an Active Structural Control System

PubMed Central

Chuang, Kuo-Chih; Liao, Heng-Tseng; Ma, Chien-Ching

2011-01-01

In this work, a fiber Bragg grating (FBG) sensing system which can measure the transient response of out-of-plane point-wise displacement responses is set up on a smart cantilever beam and the feasibility of its use as a feedback sensor in an active structural control system is studied experimentally. An FBG filter is employed in the proposed fiber sensing system to dynamically demodulate the responses obtained by the FBG displacement sensor with high sensitivity. For comparison, a laser Doppler vibrometer (LDV) is utilized simultaneously to verify displacement detection ability of the FBG sensing system. An optical full-field measurement technique called amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) is used to provide full-field vibration mode shapes and resonant frequencies. To verify the dynamic demodulation performance of the FBG filter, a traditional FBG strain sensor calibrated with a strain gauge is first employed to measure the dynamic strain of impact-induced vibrations. Then, system identification of the smart cantilever beam is performed by FBG strain and displacement sensors. Finally, by employing a velocity feedback control algorithm, the feasibility of integrating the proposed FBG displacement sensing system in a collocated feedback system is investigated and excellent dynamic feedback performance is demonstrated. In conclusion, our experiments show that the FBG sensor is capable of performing dynamic displacement feedback and/or strain measurements with high sensitivity and resolution. PMID:22247683

Automatic Railway Traffic Object Detection System Using Feature Fusion Refine Neural Network under Shunting Mode.

PubMed

Ye, Tao; Wang, Baocheng; Song, Ping; Li, Juan

2018-06-12

Many accidents happen under shunting mode when the speed of a train is below 45 km/h. In this mode, train attendants observe the railway condition ahead using the traditional manual method and tell the observation results to the driver in order to avoid danger. To address this problem, an automatic object detection system based on convolutional neural network (CNN) is proposed to detect objects ahead in shunting mode, which is called Feature Fusion Refine neural network (FR-Net). It consists of three connected modules, i.e., the depthwise-pointwise convolution, the coarse detection module, and the object detection module. Depth-wise-pointwise convolutions are used to improve the detection in real time. The coarse detection module coarsely refine the locations and sizes of prior anchors to provide better initialization for the subsequent module and also reduces search space for the classification, whereas the object detection module aims to regress accurate object locations and predict the class labels for the prior anchors. The experimental results on the railway traffic dataset show that FR-Net achieves 0.8953 mAP with 72.3 FPS performance on a machine with a GeForce GTX1080Ti with the input size of 320 × 320 pixels. The results imply that FR-Net takes a good tradeoff both on effectiveness and real time performance. The proposed method can meet the needs of practical application in shunting mode.

Generalized cable equation model for myelinated nerve fiber.

PubMed

Einziger, Pinchas D; Livshitz, Leonid M; Mizrahi, Joseph

2005-10-01

Herein, the well-known cable equation for nonmyelinated axon model is extended analytically for myelinated axon formulation. The myelinated membrane conductivity is represented via the Fourier series expansion. The classical cable equation is thereby modified into a linear second order ordinary differential equation with periodic coefficients, known as Hill's equation. The general internal source response, expressed via repeated convolutions, uniformly converges provided that the entire periodic membrane is passive. The solution can be interpreted as an extended source response in an equivalent nonmyelinated axon (i.e., the response is governed by the classical cable equation). The extended source consists of the original source and a novel activation function, replacing the periodic membrane in the myelinated axon model. Hill's equation is explicitly integrated for the specific choice of piecewise constant membrane conductivity profile, thereby resulting in an explicit closed form expression for the transmembrane potential in terms of trigonometric functions. The Floquet's modes are recognized as the nerve fiber activation modes, which are conventionally associated with the nonlinear Hodgkin-Huxley formulation. They can also be incorporated in our linear model, provided that the periodic membrane point-wise passivity constraint is properly modified. Indeed, the modified condition, enforcing the periodic membrane passivity constraint on the average conductivity only leads, for the first time, to the inclusion of the nerve fiber activation modes in our novel model. The validity of the generalized transmission-line and cable equation models for a myelinated nerve fiber, is verified herein through a rigorous Green's function formulation and numerical simulations for transmembrane potential induced in three-dimensional myelinated cylindrical cell. It is shown that the dominant pole contribution of the exact modal expansion is the transmembrane potential solution of our generalized model.

An atomistic fingerprint algorithm for learning ab initio molecular force fields

NASA Astrophysics Data System (ADS)

Tang, Yu-Hang; Zhang, Dongkun; Karniadakis, George Em

2018-01-01

Molecular fingerprints, i.e., feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we present the density-encoded canonically aligned fingerprint algorithm, which is robust and efficient, for fitting per-atom scalar and vector quantities. The fingerprint is essentially a continuous density field formed through the superimposition of smoothing kernels centered on the atoms. Rotational invariance of the fingerprint is achieved by aligning, for each fingerprint instance, the neighboring atoms onto a local canonical coordinate frame computed from a kernel minisum optimization procedure. We show that this approach is superior over principal components analysis-based methods especially when the atomistic neighborhood is sparse and/or contains symmetry. We propose that the "distance" between the density fields be measured using a volume integral of their pointwise difference. This can be efficiently computed using optimal quadrature rules, which only require discrete sampling at a small number of grid points. We also experiment on the choice of weight functions for constructing the density fields and characterize their performance for fitting interatomic potentials. The applicability of the fingerprint is demonstrated through a set of benchmark problems.

COMPLETE DETERMINATION OF POLARIZATION FOR A HIGH-ENERGY DEUTERON BEAM (thesis)

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

Button, J

1959-05-01

please delete the no. 17076<>13:017077The P/sub 1/ multigroup code was written for the IBM-704 in order to determine the accuracy of the few- group diffusion scheme with various imposed conditions and also to provide an alternate computational method when this scheme fails to be sufficiently accurate. The code solves for the spatially dependent multigroup flux, taking into account such nuclear phenomena is slowing down of neutrons resulting from elastic and inelastic scattering, the removal of neutrons resulting from epithermal capture and fission resonances, and the regeneration of fist neutrons resulting from fissioning which may occur in any of as manymore » as 80 fast multigroups or in the one thermal group. The code will accept as input a physical description of the reactor (that is: slab, cylindrical, or spherical geometry, number of points and regions, composition description group dependent boundary condition, transverse buckling, and mesh sizes) and a prepared library of nuclear properties of all the isotopes in each composition. The code will produce as output multigroup fluxes, currents, and isotopic slowing-down densities, in addition to pointwise and regionwise few-group macroscopic cross sections. (auth)« less

Clean Energy Solutions Center Services (Arabic Translation) (Fact Sheet)

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

Not Available

2014-06-01

This is the Arabic translation of the Clean Energy Solutions Center Services fact sheet. The Clean Energy Solutions Center (Solutions Center) helps governments, advisors and analysts create policies and programs that advance the deployment of clean energy technologies. The Solutions Center partners with international organizations to provide online training, expert assistance, and technical resources on clean energy policy.

Nonparametric Stochastic Model for Uncertainty Quantifi cation of Short-term Wind Speed Forecasts

NASA Astrophysics Data System (ADS)

AL-Shehhi, A. M.; Chaouch, M.; Ouarda, T.

2014-12-01

Wind energy is increasing in importance as a renewable energy source due to its potential role in reducing carbon emissions. It is a safe, clean, and inexhaustible source of energy. The amount of wind energy generated by wind turbines is closely related to the wind speed. Wind speed forecasting plays a vital role in the wind energy sector in terms of wind turbine optimal operation, wind energy dispatch and scheduling, efficient energy harvesting etc. It is also considered during planning, design, and assessment of any proposed wind project. Therefore, accurate prediction of wind speed carries a particular importance and plays significant roles in the wind industry. Many methods have been proposed in the literature for short-term wind speed forecasting. These methods are usually based on modeling historical fixed time intervals of the wind speed data and using it for future prediction. The methods mainly include statistical models such as ARMA, ARIMA model, physical models for instance numerical weather prediction and artificial Intelligence techniques for example support vector machine and neural networks. In this paper, we are interested in estimating hourly wind speed measures in United Arab Emirates (UAE). More precisely, we predict hourly wind speed using a nonparametric kernel estimation of the regression and volatility functions pertaining to nonlinear autoregressive model with ARCH model, which includes unknown nonlinear regression function and volatility function already discussed in the literature. The unknown nonlinear regression function describe the dependence between the value of the wind speed at time t and its historical data at time t -1, t - 2, … , t - d. This function plays a key role to predict hourly wind speed process. The volatility function, i.e., the conditional variance given the past, measures the risk associated to this prediction. Since the regression and the volatility functions are supposed to be unknown, they are estimated using nonparametric kernel methods. In addition, to the pointwise hourly wind speed forecasts, a confidence interval is also provided which allows to quantify the uncertainty around the forecasts.

A reconstruction algorithm for helical CT imaging on PI-planes.

PubMed

Liang, Hongzhu; Zhang, Cishen; Yan, Ming

2006-01-01

In this paper, a Feldkamp type approximate reconstruction algorithm is presented for helical cone-beam Computed Tomography. To effectively suppress artifacts due to large cone angle scanning, it is proposed to reconstruct the object point-wisely on unique customized tilted PI-planes which are close to the data collecting helices of the corresponding points. Such a reconstruction scheme can considerably suppress the artifacts in the cone-angle scanning. Computer simulations show that the proposed algorithm can provide improved imaging performance compared with the existing approximate cone-beam reconstruction algorithms.

Beyond Worst-Case Analysis in Privacy and Clustering: Exploiting Explicit and Implicit Assumptions

DTIC Science & Technology

2013-08-01

Dwork et al [63]. Given a query function f , the curator first estimates the global sensitivity of f , denoted GS(f) = maxD,D′ f(D)− f(D′), then outputs f...Ostrovsky et al [121]. Ostrovsky et al study instances in which the ratio between the cost of the optimal (k − 1)-means solu- tion and the cost of the...k-median objective. We also build on the work of Balcan et al [25] that investigate the connection between point-wise approximations of the target

Engineering Design Handbook. Maintainability Engineering Theory and Practice

DTIC Science & Technology

1976-01-01

5—46 5—8.4.1.1 Human Body Measurement ( Anthropometry ) . 5—46 5-8.4.1.2 Man’s Sensory Capability and Psychological Makeup 5-46 5—8.4.1.3...Availability of System With Maintenance Time Ratio 1:4 2-32 2—9 Average and Pointwise Availability 2—34 2—10 Hypothetical...density function ( pdf ) of the normal distribution (Ref. 22, Chapter 10, and Ref. 23, Chapter 1) has the equation where cr is the standard deviation of

Vibration suppression with approximate finite dimensional compensators for distributed systems: Computational methods and experimental results

NASA Technical Reports Server (NTRS)

Banks, H. T.; Smith, Ralph C.; Wang, Yun

1994-01-01

Based on a distributed parameter model for vibrations, an approximate finite dimensional dynamic compensator is designed to suppress vibrations (multiple modes with a broad band of frequencies) of a circular plate with Kelvin-Voigt damping and clamped boundary conditions. The control is realized via piezoceramic patches bonded to the plate and is calculated from information available from several pointwise observed state variables. Examples from computational studies as well as use in laboratory experiments are presented to demonstrate the effectiveness of this design.

The τq-Fourier transform: Covariance and uniqueness

NASA Astrophysics Data System (ADS)

Kalogeropoulos, Nikolaos

2018-05-01

We propose an alternative definition for a Tsallis entropy composition-inspired Fourier transform, which we call “τq-Fourier transform”. We comment about the underlying “covariance” on the set of algebraic fields that motivates its introduction. We see that the definition of the τq-Fourier transform is automatically invertible in the proper context. Based on recent results in Fourier analysis, it turns that the τq-Fourier transform is essentially unique under the assumption of the exchange of the point-wise product of functions with their convolution.

Energy Access Solutions Advance Gender Mainstreaming in West African States

Science.gov Websites

| Integrated Energy Solutions | NREL Energy Access Solutions Advance Gender Mainstreaming in West African States Energy Access Solutions Advance Gender Mainstreaming in West African States Under a expertise to an innovative policy that not only supports women in energy, but also helps bring clean energy

Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe

NASA Astrophysics Data System (ADS)

You, Yu-Wei; Kong, Xiang-Shan; Wu, Xue-Bang; Liu, Wei; Liu, C. S.; Fang, Q. F.; Chen, J. L.; Luo, G.-N.; Wang, Zhiguang

2014-12-01

Solute-vacancy binding energy is a key quantity in understanding solute diffusion kinetics and phase segregation, and may help choice of alloy compositions for future material design. However, the binding energy of solute with vacancy is notoriously difficult to measure and largely unknown in bcc Fe. With first-principles method, we systemically calculate the binding energies of solute (3p, 4p, 5p and 6p alloying solutes are included) with vacancy, divacancy and solute in bcc Fe. The binding energy of Si with vacancy in the present work is in good consistent with experimental value available. All the solutes considered are able to form stable solute-vacancy, solute-divacancy complexes, and the binding strength of solute-divacancy is about two times larger than that of solute-vacancy. Most solutes could not form stable solute-solute complexes except S, Se, In and Tl. The factors controlling the binding energies are analyzed at last.

NREL's Impact Grows Through the Clean Energy Solutions Center and the New

Science.gov Websites

Clean Energy Design Studio - Continuum Magazine | NREL NREL's Impact Grows Through the Clean Energy Solutions Center and the New Clean Energy Design Studio The Clean Energy Solutions Center (Solutions Center) helps governments design and adopt policies and programs that support the deployment of

Clean Energy Solutions Center Services (Vietnamese Translation) (Fact Sheet)

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

Not Available

2014-11-01

This is the Vietnamese language translation of the Clean Energy Solutions Center (Solutions Center) fact sheet. The Solutions Center helps governments, advisors and analysts create policies and programs that advance the deployment of clean energy technologies. The Solutions Center partners with international organizations to provide online training, expert assistance, and technical resources on clean energy policy.

Clean Energy Solutions Center Services (Chinese Translation) (Fact Sheet)

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

Not Available

2014-04-01

This is the Chinese language translation of the Clean Energy Solutions Center (Solutions Center) fact sheet. The Solutions Center helps governments, advisors and analysts create policies and programs that advance the deployment of clean energy technologies. The Solutions Center partners with international organizations to provide online training, expert assistance, and technical resources on clean energy policy.

PyFly: A fast, portable aerodynamics simulator

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

Garcia, Daniel; Ghommem, M.; Collier, Nathaniel O.

Here, we present a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM), namely PyFly. UVLM computes the aerodynamic loads applied on lifting surfaces while capturing the unsteady effects such as the added mass forces, the growth of bound circulation, and the wake while assuming that the flow separation location is known a priori. This method is based on discretizing the body surface into a lattice of vortex rings and relies on the Biot–Savart law to construct the velocity field at every point in the simulated domain. We introduce the pointwise approximation approachmore » to simulate the interactions of the far-field vortices to overcome the computational burden associated with the classical implementation of UVLM. The computational framework uses the Python programming language to provide an easy to handle user interface while the computational kernels are written in Fortran. The mixed language approach enables high performance regarding solution time and great flexibility concerning easiness of code adaptation to different system configurations and applications. The computational tool predicts the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges) subject to incoming air. The aerodynamic simulator can also deal with enclosure effects, multi-body interactions, and B-spline representation of body shapes. Finally, we simulate different aerodynamic problems to illustrate the usefulness and effectiveness of PyFly.« less

PyFly: A fast, portable aerodynamics simulator

DOE PAGES

Garcia, Daniel; Ghommem, M.; Collier, Nathaniel O.; ...

2018-03-14

Here, we present a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM), namely PyFly. UVLM computes the aerodynamic loads applied on lifting surfaces while capturing the unsteady effects such as the added mass forces, the growth of bound circulation, and the wake while assuming that the flow separation location is known a priori. This method is based on discretizing the body surface into a lattice of vortex rings and relies on the Biot–Savart law to construct the velocity field at every point in the simulated domain. We introduce the pointwise approximation approachmore » to simulate the interactions of the far-field vortices to overcome the computational burden associated with the classical implementation of UVLM. The computational framework uses the Python programming language to provide an easy to handle user interface while the computational kernels are written in Fortran. The mixed language approach enables high performance regarding solution time and great flexibility concerning easiness of code adaptation to different system configurations and applications. The computational tool predicts the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges) subject to incoming air. The aerodynamic simulator can also deal with enclosure effects, multi-body interactions, and B-spline representation of body shapes. Finally, we simulate different aerodynamic problems to illustrate the usefulness and effectiveness of PyFly.« less

The effects of nonuniform magnetic field strength on density flux and test particle transport in drift wave turbulence

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

Dewhurst, J. M.; Hnat, B.; Dendy, R. O.

2009-07-15

The extended Hasegawa-Wakatani equations generate fully nonlinear self-consistent solutions for coupled density n and vorticity {nabla}{sup 2}{phi}, where {phi} is electrostatic potential, in a plasma with background density inhomogeneity {kappa}=-{partial_derivative} ln n{sub 0}/{partial_derivative}x and magnetic field strength inhomogeneity C=-{partial_derivative} ln B/{partial_derivative}x. Finite C introduces interchange effects and {nabla}B drifts into the framework of drift turbulence through compressibility of the ExB and diamagnetic drifts. This paper addresses the direct computation of the radial ExB density flux {gamma}{sub n}=-n{partial_derivative}{phi}/{partial_derivative}y, tracer particle transport, the statistical properties of the turbulent fluctuations that drive {gamma}{sub n} and tracer motion, and analytical underpinnings. Systematic trends emergemore » in the dependence on C of the skewness of the distribution of pointwise {gamma}{sub n} and in the relative phase of density-velocity and density-potential pairings. It is shown how these effects, together with conservation of potential vorticity {pi}={nabla}{sup 2}{phi}-n+({kappa}-C)x, account for much of the transport phenomenology. Simple analytical arguments yield a Fickian relation {gamma}{sub n}=({kappa}-C)D{sub x} between the radial density flux {gamma}{sub n} and the radial tracer diffusivity D{sub x}, which is shown to explain key trends in the simulations.« less

Computational Aerodynamic Analysis of Three-Dimensional Ice Shapes on a NACA 23012 Airfoil

NASA Technical Reports Server (NTRS)

Jun, GaRam; Oliden, Daniel; Potapczuk, Mark G.; Tsao, Jen-Ching

2014-01-01

The present study identifies a process for performing computational fluid dynamic calculations of the flow over full three-dimensional (3D) representations of complex ice shapes deposited on aircraft surfaces. Rime and glaze icing geometries formed on a NACA23012 airfoil were obtained during testing in the NASA Glenn Research Centers Icing Research Tunnel (IRT). The ice shape geometries were scanned as a cloud of data points using a 3D laser scanner. The data point clouds were meshed using Geomagic software to create highly accurate models of the ice surface. The surface data was imported into Pointwise grid generation software to create the CFD surface and volume grids. It was determined that generating grids in Pointwise for complex 3D icing geometries was possible using various techniques that depended on the ice shape. Computations of the flow fields over these ice shapes were performed using the NASA National Combustion Code (NCC). Results for a rime ice shape for angle of attack conditions ranging from 0 to 10 degrees and for freestream Mach numbers of 0.10 and 0.18 are presented. For validation of the computational results, comparisons were made to test results from rapid-prototype models of the selected ice accretion shapes, obtained from a separate study in a subsonic wind tunnel at the University of Illinois at Urbana-Champaign. The computational and experimental results were compared for values of pressure coefficient and lift. Initial results show fairly good agreement for rime ice accretion simulations across the range of conditions examined. The glaze ice results are promising but require some further examination.

Golay Complementary Waveforms in Reed–Müller Sequences for Radar Detection of Nonzero Doppler Targets

PubMed Central

Wang, Xuezhi; Huang, Xiaotao; Suvorova, Sofia; Moran, Bill

2018-01-01

Golay complementary waveforms can, in theory, yield radar returns of high range resolution with essentially zero sidelobes. In practice, when deployed conventionally, while high signal-to-noise ratios can be achieved for static target detection, significant range sidelobes are generated by target returns of nonzero Doppler causing unreliable detection. We consider signal processing techniques using Golay complementary waveforms to improve radar detection performance in scenarios involving multiple nonzero Doppler targets. A signal processing procedure based on an existing, so called, Binomial Design algorithm that alters the transmission order of Golay complementary waveforms and weights the returns is proposed in an attempt to achieve an enhanced illumination performance. The procedure applies one of three proposed waveform transmission ordering algorithms, followed by a pointwise nonlinear processor combining the outputs of the Binomial Design algorithm and one of the ordering algorithms. The computational complexity of the Binomial Design algorithm and the three ordering algorithms are compared, and a statistical analysis of the performance of the pointwise nonlinear processing is given. Estimation of the areas in the Delay–Doppler map occupied by significant range sidelobes for given targets are also discussed. Numerical simulations for the comparison of the performances of the Binomial Design algorithm and the three ordering algorithms are presented for both fixed and randomized target locations. The simulation results demonstrate that the proposed signal processing procedure has a better detection performance in terms of lower sidelobes and higher Doppler resolution in the presence of multiple nonzero Doppler targets compared to existing methods. PMID:29324708

Computational Aerodynamic Analysis of Three-Dimensional Ice Shapes on a NACA 23012 Airfoil

NASA Technical Reports Server (NTRS)

Jun, Garam; Oliden, Daniel; Potapczuk, Mark G.; Tsao, Jen-Ching

2014-01-01

The present study identifies a process for performing computational fluid dynamic calculations of the flow over full three-dimensional (3D) representations of complex ice shapes deposited on aircraft surfaces. Rime and glaze icing geometries formed on a NACA23012 airfoil were obtained during testing in the NASA Glenn Research Center's Icing Research Tunnel (IRT). The ice shape geometries were scanned as a cloud of data points using a 3D laser scanner. The data point clouds were meshed using Geomagic software to create highly accurate models of the ice surface. The surface data was imported into Pointwise grid generation software to create the CFD surface and volume grids. It was determined that generating grids in Pointwise for complex 3D icing geometries was possible using various techniques that depended on the ice shape. Computations of the flow fields over these ice shapes were performed using the NASA National Combustion Code (NCC). Results for a rime ice shape for angle of attack conditions ranging from 0 to 10 degrees and for freestream Mach numbers of 0.10 and 0.18 are presented. For validation of the computational results, comparisons were made to test results from rapid-prototype models of the selected ice accretion shapes, obtained from a separate study in a subsonic wind tunnel at the University of Illinois at Urbana-Champaign. The computational and experimental results were compared for values of pressure coefficient and lift. Initial results show fairly good agreement for rime ice accretion simulations across the range of conditions examined. The glaze ice results are promising but require some further examination.

Walking Ahead: The Headed Social Force Model.

PubMed

Farina, Francesco; Fontanelli, Daniele; Garulli, Andrea; Giannitrapani, Antonio; Prattichizzo, Domenico

2017-01-01

Human motion models are finding an increasing number of novel applications in many different fields, such as building design, computer graphics and robot motion planning. The Social Force Model is one of the most popular alternatives to describe the motion of pedestrians. By resorting to a physical analogy, individuals are assimilated to point-wise particles subject to social forces which drive their dynamics. Such a model implicitly assumes that humans move isotropically. On the contrary, empirical evidence shows that people do have a preferred direction of motion, walking forward most of the time. Lateral motions are observed only in specific circumstances, such as when navigating in overcrowded environments or avoiding unexpected obstacles. In this paper, the Headed Social Force Model is introduced in order to improve the realism of the trajectories generated by the classical Social Force Model. The key feature of the proposed approach is the inclusion of the pedestrians' heading into the dynamic model used to describe the motion of each individual. The force and torque representing the model inputs are computed as suitable functions of the force terms resulting from the traditional Social Force Model. Moreover, a new force contribution is introduced in order to model the behavior of people walking together as a single group. The proposed model features high versatility, being able to reproduce both the unicycle-like trajectories typical of people moving in open spaces and the point-wise motion patterns occurring in high density scenarios. Extensive numerical simulations show an increased regularity of the resulting trajectories and confirm a general improvement of the model realism.

A prospective study of medical students' perspective of teaching-learning media: reiterating the importance of feedback.

PubMed

Dhaliwal, Upreet

2007-11-01

To enhance successful communication, medical teachers are increasingly using teaching-learning media. To determine medical students' perception of three such media (blackboard, overhead projector, and slides), and to generate recommendations for their optimal use, a prospective questionnaire-based study was carried out among 7th semester medical students of the University College of Medical Sciences and Guru Teg Bahadur Hospital, Delhi. Students made a forced choice between: (1) The three media on 8 questions regarding their advantages and disadvantages and (2) four aspects of a lecture (teaching-learning media, topic, teacher and time of day) regarding which made the lecture most engaging. Resulting data was analysed by Chi-square and Fisher's exact tests. Chalk and blackboard was rated as best in allowing interaction and helping recall (p<0.001 each). The overhead projector was best in providing information pointwise (p<0.001; 67 students, 89.3%, considered this an advantage). More subject matter could be covered per lecture (p=0.001; 58 students, 77.3%, considered this a disadvantage). Slides were best in imparting clinical details (p=0.004), but were sleep inducing (p<0.001). The teacher's style of instruction was most important in making the lecture engaging (p<0.001). The teacher's role in the learning process is important. Students enjoy the slow pace and interaction allowed by blackboard, pointwise information presented by the overhead projector, and the clinical details a slide can provide. The results suggest that the lecture could best be a combination of two or more teaching-learning media. Students' interaction should be encouraged whatever the media used.

75 FR 76962 - Application To Export Electric Energy; MAG Energy Solutions, Inc.

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-10

... DEPARTMENT OF ENERGY [OE Docket No. EA-306-A] Application To Export Electric Energy; MAG Energy Solutions, Inc. AGENCY: Office of Electricity Delivery and Energy Reliability, DOE. ACTION: Notice of Application. SUMMARY: MAG Energy Solutions, Inc. (MAG E.S.) has applied to renew its authority to transmit...

Efficient algorithms for probing the RNA mutation landscape.

PubMed

Waldispühl, Jérôme; Devadas, Srinivas; Berger, Bonnie; Clote, Peter

2008-08-08

The diversity and importance of the role played by RNAs in the regulation and development of the cell are now well-known and well-documented. This broad range of functions is achieved through specific structures that have been (presumably) optimized through evolution. State-of-the-art methods, such as McCaskill's algorithm, use a statistical mechanics framework based on the computation of the partition function over the canonical ensemble of all possible secondary structures on a given sequence. Although secondary structure predictions from thermodynamics-based algorithms are not as accurate as methods employing comparative genomics, the former methods are the only available tools to investigate novel RNAs, such as the many RNAs of unknown function recently reported by the ENCODE consortium. In this paper, we generalize the McCaskill partition function algorithm to sum over the grand canonical ensemble of all secondary structures of all mutants of the given sequence. Specifically, our new program, RNAmutants, simultaneously computes for each integer k the minimum free energy structure MFE(k) and the partition function Z(k) over all secondary structures of all k-point mutants, even allowing the user to specify certain positions required not to mutate and certain positions required to base-pair or remain unpaired. This technically important extension allows us to study the resilience of an RNA molecule to pointwise mutations. By computing the mutation profile of a sequence, a novel graphical representation of the mutational tendency of nucleotide positions, we analyze the deleterious nature of mutating specific nucleotide positions or groups of positions. We have successfully applied RNAmutants to investigate deleterious mutations (mutations that radically modify the secondary structure) in the Hepatitis C virus cis-acting replication element and to evaluate the evolutionary pressure applied on different regions of the HIV trans-activation response element. In particular, we show qualitative agreement between published Hepatitis C and HIV experimental mutagenesis studies and our analysis of deleterious mutations using RNAmutants. Our work also predicts other deleterious mutations, which could be verified experimentally. Finally, we provide evidence that the 3' UTR of the GB RNA virus C has been optimized to preserve evolutionarily conserved stem regions from a deleterious effect of pointwise mutations. We hope that there will be long-term potential applications of RNAmutants in de novo RNA design and drug design against RNA viruses. This work also suggests potential applications for large-scale exploration of the RNA sequence-structure network. Binary distributions are available at http://RNAmutants.csail.mit.edu/.

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

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.

2017-01-01

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

Urban CO2 emissions metabolism: The Hestia Project

NASA Astrophysics Data System (ADS)

Gurney, K. R.; Razlivanov, I.; Zhou, Y.; Song, Y.

2011-12-01

A central expression of urban metabolism is the consumption of energy and the resulting environmental impact, particularly the emission of CO2 and other greenhouse gases. Quantification of energy and emissions has been performed for numerous cities but rarely has this been done in explicit space/time detail. Here, we present the Hestia Project, an effort aimed at building a high resolution (eg. building and road link-specific, hourly) fossil fuel CO2 emissions data product for the urban domain. A complete data product has been built for the city of Indianapolis and work is ongoing for the city of Los Angeles (Figure 1). The effort in Indianapolis is now part of a larger effort aimed at a convergent top-down/bottom-up assessment of greenhouse gas emissions, called INFLUX. Our urban-level quantification relies on a mixture of data and modeling structures. We start with the sector-specific Vulcan Project estimate at the mix of geocoded and county-wide levels. The Hestia aim is to distribute the Vulcan result in space and time. Two components take the majority of effort: buildings and onroad emissions. For the buildings, we utilize an energy building model which we constrain through lidar data, county assessor parcel data and GIS layers. For onroad emissions, we use a combination of traffic data and GIS road layers maintaining vehicle class information. Finally, all pointwise data in the Vulcan Project are transferred to our urban landscape and additional time distribution is performed. A key benefit of the approach taken in this study is the tracking and archiving of fuel and process-level detail (eg. combustion process, other pollutants), allowing for a more thorough understanding and analysis of energy throughputs in the urban environment. Next steps in this research from the metabolism perspective is to consider the carbon footprint of material goods and their lateral transfer in addition to the connection between electricity consumption and production.

Hydrogen: A Promising Fuel and Energy Storage Solution - Continuum

Science.gov Websites

Magazine | NREL Hydrogen: A Promising Fuel and Energy Storage Solution Fuel cell electric Ainscough, NREL Hydrogen: A Promising Fuel and Energy Storage Solution Electrolysis-generated hydrogen may provide a solution to fluctuations in renewable-sourced energy. As electricity from renewable resources

Clean Energy Solutions Center: Assisting Countries with Clean Energy Policy

Science.gov Websites

Energy Solutions Center: Assisting Countries with Clean Energy Policy NREL helps developing countries and adapting to climate change impacts, developing countries are looking for clean energy solutions supports clean energy scale-up in the developing world are knowledge, capacity, and cost. The Clean Energy

The use of perturbed physics ensembles and emulation in palaeoclimate reconstruction (Invited)

NASA Astrophysics Data System (ADS)

Edwards, T. L.; Rougier, J.; Collins, M.

2010-12-01

Climate is a coherent process, with correlations and dependencies across space, time, and climate variables. However, reconstructions of palaeoclimate traditionally consider individual pieces of information independently, rather than making use of this covariance structure. Such reconstructions are at risk of being unphysical or at least implausible. Climate simulators such as General Circulation Models (GCMs), on the other hand, contain climate system theory in the form of dynamical equations describing physical processes, but are imperfect and computationally expensive. These two datasets - pointwise palaeoclimate reconstructions and climate simulator evaluations - contain complementary information, and a statistical synthesis can produce a palaeoclimate reconstruction that combines them while not ignoring their limitations. We use an ensemble of simulators with perturbed parameterisations, to capture the uncertainty about the simulator variant, and our method also accounts for structural uncertainty. The resulting reconstruction contains a full expression of climate uncertainty, not just pointwise but also jointly over locations. Such joint information is crucial in determining spatially extensive features such as isotherms, or the location of the tree-line. A second outcome of the statistical analysis is a refined distribution for the simulator parameters. In this way, information from palaeoclimate observations can be used directly in quantifying uncertainty in future climate projections. The main challenge is the expense of running a large scale climate simulator: each evaluation of an atmosphere-ocean GCM takes several months of computing time. The solution is to interpret the ensemble of evaluations within an 'emulator', which is a statistical model of the simulator. This technique has been used fruitfully in the statistical field of Computer Models for two decades, and has recently been applied in estimating uncertainty in future climate predictions in the UKCP09 (http://ukclimateprojections.defra.gov.uk). But only in the last couple of years has it developed to the point where it can be applied to large-scale spatial fields. We construct an emulator for the mid-Holocene (6000 calendar years BP) temperature anomaly over North America, at the resolution of our simulator (2.5° latitude by 3.75° longitude). This allows us to explore the behaviour of simulator variants that we could not afford to evaluate directly. We introduce the technique of 'co-emulation' of two versions of the climate simulator: the coupled atmosphere-ocean model HadCM3, and an equivalent with a simplified ocean, HadSM3. Running two different versions of a simulator is a powerful tool for increasing the information yield from a fixed budget of computer time, but the results must be combined statistically to account for the reduced fidelity of the quicker version. Emulators provide the appropriate framework.

Rigidity of complete generic shrinking Ricci solitons

NASA Astrophysics Data System (ADS)

Chu, Yawei; Zhou, Jundong; Wang, Xue

2018-01-01

Let (Mn , g , X) be a complete generic shrinking Ricci soliton of dimension n ≥ 3. In this paper, by employing curvature inequalities, the formula of X-Laplacian for the norm square of the trace-free curvature tensor, the weak maximum principle and the estimate of the scalar curvature of (Mn , g) , we prove some rigidity results for (Mn , g , X) . In particular, it is showed that (Mn , g , X) is isometric to Rn or a finite quotient of Sn under a pointwise pinching condition. Moreover, we establish several optimal inequalities and classify those shrinking solitons for equalities.

Revisiting and Extending Interface Penalties for Multi-Domain Summation-by-Parts Operators

NASA Technical Reports Server (NTRS)

Carpenter, Mark H.; Nordstrom, Jan; Gottlieb, David

2007-01-01

General interface coupling conditions are presented for multi-domain collocation methods, which satisfy the summation-by-parts (SBP) spatial discretization convention. The combined interior/interface operators are proven to be L2 stable, pointwise stable, and conservative, while maintaining the underlying accuracy of the interior SBP operator. The new interface conditions resemble (and were motivated by) those used in the discontinuous Galerkin finite element community, and maintain many of the same properties. Extensive validation studies are presented using two classes of high-order SBP operators: 1) central finite difference, and 2) Legendre spectral collocation.

A fast isogeometric BEM for the three dimensional Laplace- and Helmholtz problems

NASA Astrophysics Data System (ADS)

Dölz, Jürgen; Harbrecht, Helmut; Kurz, Stefan; Schöps, Sebastian; Wolf, Felix

2018-03-01

We present an indirect higher order boundary element method utilising NURBS mappings for exact geometry representation and an interpolation-based fast multipole method for compression and reduction of computational complexity, to counteract the problems arising due to the dense matrices produced by boundary element methods. By solving Laplace and Helmholtz problems via a single layer approach we show, through a series of numerical examples suitable for easy comparison with other numerical schemes, that one can indeed achieve extremely high rates of convergence of the pointwise potential through the utilisation of higher order B-spline-based ansatz functions.

Bayesian Abel Inversion in Quantitative X-Ray Radiography

DOE PAGES

Howard, Marylesa; Fowler, Michael; Luttman, Aaron; ...

2016-05-19

A common image formation process in high-energy X-ray radiography is to have a pulsed power source that emits X-rays through a scene, a scintillator that absorbs X-rays and uoresces in the visible spectrum in response to the absorbed photons, and a CCD camera that images the visible light emitted from the scintillator. The intensity image is related to areal density, and, for an object that is radially symmetric about a central axis, the Abel transform then gives the object's volumetric density. Two of the primary drawbacks to classical variational methods for Abel inversion are their sensitivity to the type andmore » scale of regularization chosen and the lack of natural methods for quantifying the uncertainties associated with the reconstructions. In this work we cast the Abel inversion problem within a statistical framework in order to compute volumetric object densities from X-ray radiographs and to quantify uncertainties in the reconstruction. A hierarchical Bayesian model is developed with a likelihood based on a Gaussian noise model and with priors placed on the unknown density pro le, the data precision matrix, and two scale parameters. This allows the data to drive the localization of features in the reconstruction and results in a joint posterior distribution for the unknown density pro le, the prior parameters, and the spatial structure of the precision matrix. Results of the density reconstructions and pointwise uncertainty estimates are presented for both synthetic signals and real data from a U.S. Department of Energy X-ray imaging facility.« less

Servicios del Centro de Soluciones Para la Energia Limpia (Fact Sheet)

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

Not Available

2014-05-01

This is the Spanish translation of the Clean Energy Solutions Center Services fact sheet. The Clean Energy Solutions Center (Solutions Center) helps governments, advisors and analysts create policies and programs that advance the deployment of clean energy technologies. The Solutions Center partners with international organizations to provide online training, expert assistance, and technical resources on clean energy policy.

Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes.

PubMed Central

Ashbaugh, H S; Kaler, E W; Paulaitis, M E

1998-01-01

We consider whether the continuum model of hydration optimized to reproduce vacuum-to-water transfer free energies simultaneously describes the hydration free energy contributions to conformational equilibria of the same solutes in water. To this end, transfer and conformational free energies of idealized hydrophobic and amphiphilic solutes in water are calculated from explicit water simulations and compared to continuum model predictions. As benchmark hydrophobic solutes, we examine the hydration of linear alkanes from methane through hexane. Amphiphilic solutes were created by adding a charge of +/-1e to a terminal methyl group of butane. We find that phenomenological continuum parameters fit to transfer free energies are significantly different from those fit to conformational free energies of our model solutes. This difference is attributed to continuum model parameters that depend on solute conformation in water, and leads to effective values for the free energy/surface area coefficient and Born radii that best describe conformational equilibrium. In light of these results, we believe that continuum models of hydration optimized to fit transfer free energies do not accurately capture the balance between hydrophobic and electrostatic contributions that determines the solute conformational state in aqueous solution. PMID:9675177

Dark energy fingerprints in the nonminimal Wu-Yang wormhole structure

NASA Astrophysics Data System (ADS)

Balakin, Alexander B.; Zayats, Alexei E.

2014-08-01

We discuss new exact solutions to nonminimally extended Einstein-Yang-Mills equations describing spherically symmetric static wormholes supported by the gauge field of the Wu-Yang type in a dark energy environment. We focus on the analysis of three types of exact solutions to the gravitational field equations. Solutions of the first type relate to the model, in which the dark energy is anisotropic; i.e., the radial and tangential pressures do not coincide. Solutions of the second type correspond to the isotropic pressure tensor; in particular, we discuss the exact solution, for which the dark energy is characterized by the equation of state for a string gas. Solutions of the third type describe the dark energy model with constant pressure and energy density. For the solutions of the third type, we consider in detail the problem of horizons and find constraints for the parameters of nonminimal coupling and for the constitutive parameters of the dark energy equation of state, which guarantee that the nonminimal wormholes are traversable.

Integrated Solutions for a Complex Energy World - Continuum Magazine |

Science.gov Websites

NREL Integrated Solutions for a Complex Energy World Integrated Solutions for a Complex Energy World Energy systems integration optimizes electrical, thermal, fuel, and data technologies design and performance. An array of clean energy technologies, including wind, solar, and electric vehicle batteries, is

Pointwise mutual information quantifies intratumor heterogeneity in tissue sections labeled with multiple fluorescent biomarkers.

PubMed

Spagnolo, Daniel M; Gyanchandani, Rekha; Al-Kofahi, Yousef; Stern, Andrew M; Lezon, Timothy R; Gough, Albert; Meyer, Dan E; Ginty, Fiona; Sarachan, Brion; Fine, Jeffrey; Lee, Adrian V; Taylor, D Lansing; Chennubhotla, S Chakra

2016-01-01

Measures of spatial intratumor heterogeneity are potentially important diagnostic biomarkers for cancer progression, proliferation, and response to therapy. Spatial relationships among cells including cancer and stromal cells in the tumor microenvironment (TME) are key contributors to heterogeneity. We demonstrate how to quantify spatial heterogeneity from immunofluorescence pathology samples, using a set of 3 basic breast cancer biomarkers as a test case. We learn a set of dominant biomarker intensity patterns and map the spatial distribution of the biomarker patterns with a network. We then describe the pairwise association statistics for each pattern within the network using pointwise mutual information (PMI) and visually represent heterogeneity with a two-dimensional map. We found a salient set of 8 biomarker patterns to describe cellular phenotypes from a tissue microarray cohort containing 4 different breast cancer subtypes. After computing PMI for each pair of biomarker patterns in each patient and tumor replicate, we visualize the interactions that contribute to the resulting association statistics. Then, we demonstrate the potential for using PMI as a diagnostic biomarker, by comparing PMI maps and heterogeneity scores from patients across the 4 different cancer subtypes. Estrogen receptor positive invasive lobular carcinoma patient, AL13-6, exhibited the highest heterogeneity score among those tested, while estrogen receptor negative invasive ductal carcinoma patient, AL13-14, exhibited the lowest heterogeneity score. This paper presents an approach for describing intratumor heterogeneity, in a quantitative fashion (via PMI), which departs from the purely qualitative approaches currently used in the clinic. PMI is generalizable to highly multiplexed/hyperplexed immunofluorescence images, as well as spatial data from complementary in situ methods including FISSEQ and CyTOF, sampling many different components within the TME. We hypothesize that PMI will uncover key spatial interactions in the TME that contribute to disease proliferation and progression.

Preictal dynamics of EEG complexity in intracranially recorded epileptic seizure: a case report.

PubMed

Bob, Petr; Roman, Robert; Svetlak, Miroslav; Kukleta, Miloslav; Chladek, Jan; Brazdil, Milan

2014-11-01

Recent findings suggest that neural complexity reflecting a number of independent processes in the brain may characterize typical changes during epileptic seizures and may enable to describe preictal dynamics. With respect to previously reported findings suggesting specific changes in neural complexity during preictal period, we have used measure of pointwise correlation dimension (PD2) as a sensitive indicator of nonstationary changes in complexity of the electroencephalogram (EEG) signal. Although this measure of complexity in epileptic patients was previously reported by Feucht et al (Applications of correlation dimension and pointwise dimension for non-linear topographical analysis of focal onset seizures. Med Biol Comput. 1999;37:208-217), it was not used to study changes in preictal dynamics. With this aim to study preictal changes of EEG complexity, we have examined signals from 11 multicontact depth (intracerebral) EEG electrodes located in 108 cortical and subcortical brain sites, and from 3 scalp EEG electrodes in a patient with intractable epilepsy, who underwent preoperative evaluation before epilepsy surgery. From those 108 EEG contacts, records related to 44 electrode contacts implanted into lesional structures and white matter were not included into the experimental analysis.The results show that in comparison to interictal period (at about 8-6 minutes before seizure onset), there was a statistically significant decrease in PD2 complexity in the preictal period at about 2 minutes before seizure onset in all 64 intracranial channels localized in various brain sites that were included into the analysis and in 3 scalp EEG channels as well. Presented results suggest that using PD2 in EEG analysis may have significant implications for research of preictal dynamics and prediction of epileptic seizures.

Frequency doubling technology perimetry for detection of visual field progression in glaucoma: a pointwise linear regression analysis.

PubMed

Liu, Shu; Yu, Marco; Weinreb, Robert N; Lai, Gilda; Lam, Dennis Shun-Chiu; Leung, Christopher Kai-Shun

2014-05-02

We compared the detection of visual field progression and its rate of change between standard automated perimetry (SAP) and Matrix frequency doubling technology perimetry (FDTP) in glaucoma. We followed prospectively 217 eyes (179 glaucoma and 38 normal eyes) for SAP and FDTP testing at 4-month intervals for ≥36 months. Pointwise linear regression analysis was performed. A test location was considered progressing when the rate of change of visual sensitivity was ≤-1 dB/y for nonedge and ≤-2 dB/y for edge locations. Three criteria were used to define progression in an eye: ≥3 adjacent nonedge test locations (conservative), any three locations (moderate), and any two locations (liberal) progressed. The rate of change of visual sensitivity was calculated with linear mixed models. Of the 217 eyes, 6.1% and 3.9% progressed with the conservative criteria, 14.5% and 5.6% of eyes progressed with the moderate criteria, and 20.1% and 11.7% of eyes progressed with the liberal criteria by FDTP and SAP, respectively. Taking all test locations into consideration (total, 54 × 179 locations), FDTP detected more progressing locations (176) than SAP (103, P < 0.001). The rate of change of visual field mean deviation (MD) was significantly faster for FDTP (all with P < 0.001). No eyes showed progression in the normal group using the conservative and the moderate criteria. With a faster rate of change of visual sensitivity, FDTP detected more progressing eyes than SAP at a comparable level of specificity. Frequency doubling technology perimetry can provide a useful alternative to monitor glaucoma progression.

Clean Energy Solutions Center Services (Chinese Translation)

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

2016-03-01

This is a Mandarin translation of the Clean Energy Solutions Center fact sheet. The Solutions Center offers no-cost expert policy assistance, webinars and training forums, clean energy policy reports, data, and tools provided in partnership with more than 35 leading international and regional clean energy organizations.

Clean Energy Solutions Center Services (Vietnamese Translation)

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

2016-03-01

This is a Vietnamese translation of the Clean Energy Solutions Center fact sheet. The Solutions Center offers no-cost expert policy assistance, webinars and training forums, clean energy policy reports, data, and tools provided in partnership with more than 35 leading international and regional clean energy organizations.

Clean Energy Solutions Center Services (French Translation)

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

This is a French translation of the Clean Energy Solutions Center fact sheet. The Solutions Center offers no-cost expert policy assistance, webinars and training forums, clean energy policy reports, data, and tools provided in partnership with more than 35 leading international and regional clean energy organizations.

Clean Energy Solutions Center Services (Arabic Translation)

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

2016-03-01

This is an Arabic translation of the Clean Energy Solutions Center fact sheet. The Solutions Center offers no-cost expert policy assistance, webinars and training forums, clean energy policy reports, data, and tools provided in partnership with more than 35 leading international and regional clean energy organizations.

Clean Energy Solutions Center Services (Portuguese Translation)

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

This is a Portuguese translation of the Clean Energy Solutions Center Services fact sheet. The Solutions Center offers no-cost expert policy assistance, webinars and training forums, clean energy policy reports, data, and tools provided in partnership with more than 35 leading international and regional clean energy organizations.

A reconstruction method of intra-ventricular blood flow using color flow ultrasound: a simulation study

NASA Astrophysics Data System (ADS)

Jang, Jaeseong; Ahn, Chi Young; Jeon, Kiwan; Choi, Jung-il; Lee, Changhoon; Seo, Jin Keun

2015-03-01

A reconstruction method is proposed here to quantify the distribution of blood flow velocity fields inside the left ventricle from color Doppler echocardiography measurement. From 3D incompressible Navier- Stokes equation, a 2D incompressible Navier-Stokes equation with a mass source term is derived to utilize the measurable color flow ultrasound data in a plane along with the moving boundary condition. The proposed model reflects out-of-plane blood flows on the imaging plane through the mass source term. For demonstrating a feasibility of the proposed method, we have performed numerical simulations of the forward problem and numerical analysis of the reconstruction method. First, we construct a 3D moving LV region having a specific stroke volume. To obtain synthetic intra-ventricular flows, we performed a numerical simulation of the forward problem of Navier-Stokes equation inside the 3D moving LV, computed 3D intra-ventricular velocity fields as a solution of the forward problem, projected the 3D velocity fields on the imaging plane and took the inner product of the 2D velocity fields on the imaging plane and scanline directional velocity fields for synthetic scanline directional projected velocity at each position. The proposed method utilized the 2D synthetic projected velocity data for reconstructing LV blood flow. By computing the difference between synthetic flow and reconstructed flow fields, we obtained the averaged point-wise errors of 0.06 m/s and 0.02 m/s for u- and v-components, respectively.

Four-Nozzle Benchmark Wind Tunnel Model USA Code Solutions for Simulation of Multiple Rocket Base Flow Recirculation at 145,000 Feet Altitude

NASA Technical Reports Server (NTRS)

Dougherty, N. S.; Johnson, S. L.

1993-01-01

Multiple rocket exhaust plume interactions at high altitudes can produce base flow recirculation with attendant alteration of the base pressure coefficient and increased base heating. A search for a good wind tunnel benchmark problem to check grid clustering technique and turbulence modeling turned up the experiment done at AEDC in 1961 by Goethert and Matz on a 4.25-in. diameter domed missile base model with four rocket nozzles. This wind tunnel model with varied external bleed air flow for the base flow wake produced measured p/p(sub ref) at the center of the base as high as 3.3 due to plume flow recirculation back onto the base. At that time in 1961, relatively inexpensive experimentation with air at gamma = 1.4 and nozzle A(sub e)/A of 10.6 and theta(sub n) = 7.55 deg with P(sub c) = 155 psia simulated a LO2/LH2 rocket exhaust plume with gamma = 1.20, A(sub e)/A of 78 and P(sub c) about 1,000 psia. An array of base pressure taps on the aft dome gave a clear measurement of the plume recirculation effects at p(infinity) = 4.76 psfa corresponding to 145,000 ft altitude. Our CFD computations of the flow field with direct comparison of computed-versus-measured base pressure distribution (across the dome) provide detailed information on velocities and particle traces as well eddy viscosity in the base and nozzle region. The solution was obtained using a six-zone mesh with 284,000 grid points for one quadrant taking advantage of symmetry. Results are compared using a zero-equation algebraic and a one-equation pointwise R(sub t) turbulence model (work in progress). Good agreement with the experimental pressure data was obtained with both; and this benchmark showed the importance of: (1) proper grid clustering and (2) proper choice of turbulence modeling for rocket plume problems/recirculation at high altitude.

Point-Wise Phase Matching for Nonlinear Frequency Generation in Dielectric Resonators

NASA Technical Reports Server (NTRS)

Yu, Nan (Inventor); Strekalov, Dmitry V. (Inventor); Lin, Guoping (Inventor)

2016-01-01

An optical resonator fabricated from a uniaxial birefringent crystal, such as beta barium borate. The crystal is cut with the optical axis not perpendicular to a face of the cut crystal. In some cases the optical axis lies in the plane of the cut crystal face. An incident (input) electromagnetic signal (which can range from the infrared through the visible to the ultraviolet) is applied to the resonator. An output signal is recovered which has a frequency that is an integer multiple of the frequency of the input signal. In some cases a prism is used to evanescently couple the input and the output signals to the resonator.

Non-Asymptotic Oracle Inequalities for the High-Dimensional Cox Regression via Lasso.

PubMed

Kong, Shengchun; Nan, Bin

2014-01-01

We consider finite sample properties of the regularized high-dimensional Cox regression via lasso. Existing literature focuses on linear models or generalized linear models with Lipschitz loss functions, where the empirical risk functions are the summations of independent and identically distributed (iid) losses. The summands in the negative log partial likelihood function for censored survival data, however, are neither iid nor Lipschitz.We first approximate the negative log partial likelihood function by a sum of iid non-Lipschitz terms, then derive the non-asymptotic oracle inequalities for the lasso penalized Cox regression using pointwise arguments to tackle the difficulties caused by lacking iid Lipschitz losses.

Non-Asymptotic Oracle Inequalities for the High-Dimensional Cox Regression via Lasso

PubMed Central

Kong, Shengchun; Nan, Bin

2013-01-01

We consider finite sample properties of the regularized high-dimensional Cox regression via lasso. Existing literature focuses on linear models or generalized linear models with Lipschitz loss functions, where the empirical risk functions are the summations of independent and identically distributed (iid) losses. The summands in the negative log partial likelihood function for censored survival data, however, are neither iid nor Lipschitz.We first approximate the negative log partial likelihood function by a sum of iid non-Lipschitz terms, then derive the non-asymptotic oracle inequalities for the lasso penalized Cox regression using pointwise arguments to tackle the difficulties caused by lacking iid Lipschitz losses. PMID:24516328

On character amenability of Banach algebras

NASA Astrophysics Data System (ADS)

Kaniuth, E.; Lau, A. T.; Pym, J.

2008-08-01

We continue our work [E. Kaniuth, A.T. Lau, J. Pym, On [phi]-amenability of Banach algebras, Math. Proc. Cambridge Philos. Soc. 144 (2008) 85-96] in the study of amenability of a Banach algebra A defined with respect to a character [phi] of A. Various necessary and sufficient conditions of a global and a pointwise nature are found for a Banach algebra to possess a [phi]-mean of norm 1. We also completely determine the size of the set of [phi]-means for a separable weakly sequentially complete Banach algebra A with no [phi]-mean in A itself. A number of illustrative examples are discussed.

Statistical considerations in the development of injury risk functions.

PubMed

McMurry, Timothy L; Poplin, Gerald S

2015-01-01

We address 4 frequently misunderstood and important statistical ideas in the construction of injury risk functions. These include the similarities of survival analysis and logistic regression, the correct scale on which to construct pointwise confidence intervals for injury risk, the ability to discern which form of injury risk function is optimal, and the handling of repeated tests on the same subject. The statistical models are explored through simulation and examination of the underlying mathematics. We provide recommendations for the statistically valid construction and correct interpretation of single-predictor injury risk functions. This article aims to provide useful and understandable statistical guidance to improve the practice in constructing injury risk functions.

Clinical value of pointwise encoding time reduction with radial acquisition (PETRA) MR sequence in assessing internal derangement of knee.

PubMed

Kim, Sung Kwan; Kim, Donghyun; Lee, Sun Joo; Choo, Hye Jung; Oh, Minkyung; Son, Yohan; Paek, MunYoung

2018-06-01

The purpose was to evaluate the clinical value of PETRA sequence for the diagnosis of internal derangement of the knee. The major structures of the knee in 34 patients were evaluated and compared among conventional MRI findings, PETRA images, and arthroscopic findings. The specificities of PETRA with 2D FSE sequence were higher for meniscal lesions than those obtained when using 2D FSE alone. Using PETRA images along with conventional 2D FSE images can increase the accuracy of assessing internal derangements of the knee and, specifically, meniscal lesions. Copyright © 2018 Elsevier Inc. All rights reserved.

Adaptive wavelet collocation methods for initial value boundary problems of nonlinear PDE's

NASA Technical Reports Server (NTRS)

Cai, Wei; Wang, Jian-Zhong

1993-01-01

We have designed a cubic spline wavelet decomposition for the Sobolev space H(sup 2)(sub 0)(I) where I is a bounded interval. Based on a special 'point-wise orthogonality' of the wavelet basis functions, a fast Discrete Wavelet Transform (DWT) is constructed. This DWT transform will map discrete samples of a function to its wavelet expansion coefficients in O(N log N) operations. Using this transform, we propose a collocation method for the initial value boundary problem of nonlinear PDE's. Then, we test the efficiency of the DWT transform and apply the collocation method to solve linear and nonlinear PDE's.

Density of convex intersections and applications

PubMed Central

Rautenberg, C. N.; Rösel, S.

2017-01-01

In this paper, we address density properties of intersections of convex sets in several function spaces. Using the concept of Γ-convergence, it is shown in a general framework, how these density issues naturally arise from the regularization, discretization or dualization of constrained optimization problems and from perturbed variational inequalities. A variety of density results (and counterexamples) for pointwise constraints in Sobolev spaces are presented and the corresponding regularity requirements on the upper bound are identified. The results are further discussed in the context of finite-element discretizations of sets associated with convex constraints. Finally, two applications are provided, which include elasto-plasticity and image restoration problems. PMID:28989301

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.

Comparative study of solute trapping and Gibbs free energy changes at the phase interface during alloy solidification under local nonequilibrium conditions

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

Sobolev, S. L., E-mail: sobolev@icp.ac.ru

An analytical model has been developed to describe the influence of solute trapping during rapid alloy solidification on the components of the Gibbs free energy change at the phase interface with emphasis on the solute drag energy. For relatively low interface velocity V < V{sub D}, where V{sub D} is the characteristic diffusion velocity, all the components, namely mixing part, local nonequilibrium part, and solute drag, significantly depend on solute diffusion and partitioning. When V ≥ V{sub D}, the local nonequilibrium effects lead to a sharp transition to diffusionless solidification. The transition is accompanied by complete solute trapping and vanishingmore » solute drag energy, i.e. partitionless and “dragless” solidification.« less

Clean Energy Solutions Center and SE4All: Partnering to Support Country Actions

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

2016-05-01

Since 2012, the Clean Energy Solutions Center (Solutions Center) and Sustainable Energy for All (SE4All) have partnered to deliver information, knowledge and expert assistance to policymakers and practitioners in countries actively working to achieve SE4All objectives. Through SE4All efforts, national governments are implementing integrated country actions to strategically transform their energy markets. This fact sheet details the Solutions Center and SE4All partnership and available areas of technical assistance.

Effect of ion concentration, solution and membrane permittivity on electric energy storage and capacitance.

PubMed

Tajparast, Mohammad; Glavinović, Mladen I

2018-06-06

Bio-membranes as capacitors store electric energy, but their permittivity is low whereas the permittivity of surrounding solution is high. To evaluate the effective capacitance of the membrane/solution system and determine the electric energy stored within the membrane and in the solution, we estimated their electric variables using Poisson-Nernst-Planck simulations. We calculated membrane and solution capacitances from stored electric energy. The effective capacitance was calculated by fitting a six-capacitance model to charges (fixed and ion) and associated potentials, because it cannot be considered as a result of membrane and solution capacitance in series. The electric energy stored within the membrane (typically much smaller than that in the solution), depends on the membrane permittivity, but also on the external electric field, surface charge density, water permittivity and ion concentration. The effect on capacitances is more specific. Solution capacitance rises with greater solution permittivity or ion concentration, but the membrane capacitance (much smaller than solution capacitance) is only influenced by its permittivity. Interestingly, the effective capacitance is independent of membrane or solution permittivity, but rises as the ion concentration increases and surface charge becomes positive. Experimental estimates of membrane capacitance are thus not necessarily a reliable index of its surface area. Copyright © 2018. Published by Elsevier B.V.

Optimization of an on-board imaging system for extremely rapid radiation therapy

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

Cherry Kemmerling, Erica M.; Wu, Meng, E-mail: mengwu@stanford.edu; Yang, He

2015-11-15

Purpose: Next-generation extremely rapid radiation therapy systems could mitigate the need for motion management, improve patient comfort during the treatment, and increase patient throughput for cost effectiveness. Such systems require an on-board imaging system that is competitively priced, fast, and of sufficiently high quality to allow good registration between the image taken on the day of treatment and the image taken the day of treatment planning. In this study, three different detectors for a custom on-board CT system were investigated to select the best design for integration with an extremely rapid radiation therapy system. Methods: Three different CT detectors aremore » proposed: low-resolution (all 4 × 4 mm pixels), medium-resolution (a combination of 4 × 4 mm pixels and 2 × 2 mm pixels), and high-resolution (all 1 × 1 mm pixels). An in-house program was used to generate projection images of a numerical anthropomorphic phantom and to reconstruct the projections into CT datasets, henceforth called “realistic” images. Scatter was calculated using a separate Monte Carlo simulation, and the model included an antiscatter grid and bowtie filter. Diagnostic-quality images of the phantom were generated to represent the patient scan at the time of treatment planning. Commercial deformable registration software was used to register the diagnostic-quality scan to images produced by the various on-board detector configurations. The deformation fields were compared against a “gold standard” deformation field generated by registering initial and deformed images of the numerical phantoms that were used to make the diagnostic and treatment-day images. Registrations of on-board imaging system data were judged by the amount their deformation fields differed from the corresponding gold standard deformation fields—the smaller the difference, the better the system. To evaluate the registrations, the pointwise distance between gold standard and realistic registration deformation fields was computed. Results: By most global metrics (e.g., mean, median, and maximum pointwise distance), the high-resolution detector had the best performance but the medium-resolution detector was comparable. For all medium- and high-resolution detector registrations, mean error between the realistic and gold standard deformation fields was less than 4 mm. By pointwise metrics (e.g., tracking a small lesion), the high- and medium-resolution detectors performed similarly. For these detectors, the smallest error between the realistic and gold standard registrations was 0.6 mm and the largest error was 3.6 mm. Conclusions: The medium-resolution CT detector was selected as the best for an extremely rapid radiation therapy system. In essentially all test cases, data from this detector produced a significantly better registration than data from the low-resolution detector and a comparable registration to data from the high-resolution detector. The medium-resolution detector provides an appropriate compromise between registration accuracy and system cost.« less

Catalyzing Gender Equality-Focused Clean Energy Development in West Africa

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

The Economic Community of West African States (ECOWAS) Regional Center for Renewable Energy and Energy Efficiency (ECREEE) partnered with the Clean Energy Solutions Center (Solutions Center), the African Development Bank and other institutions to develop a Situation Analysis of Energy and Gender Issues in ECOWAS Member States. Through a systematic approach to assess interlinked gender and energy issues in the region, the report puts forth a number of key findings. This brochure highlights ECREEE's partnership with the Solutions Center and key findings from the report.

Survey of Thermoelectric and Solar Technologies as Alternative Energy Solutions

DTIC Science & Technology

2012-02-01

Survey of Thermoelectric and Solar Technologies as Alternative Energy Solutions by Kendall Bianchi, Jay R. Maddux, Kimberly Sablon-Ramsey...Research Laboratory Adelphi, MD 20783-1197 ARL-TR-5920 February 2012 Survey of Thermoelectric and Solar Technologies as Alternative Energy...Final 3. DATES COVERED (From - To) 4. TITLE AND SUBTITLE Survey of Thermoelectric and Solar Technologies as Alternative Energy Solutions 5a

Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution

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

Mori, Toshifumi; Nakano, Katsuhiro; Kato, Shigeki

2010-08-14

The minimum energy conical intersection (MECI) optimization method with taking account of the dynamic electron correlation effect [T. Mori and S. Kato, Chem. Phys. Lett. 476, 97 (2009)] is extended to locate the MECI of nonequilibrium free energy surfaces in solution. A multistate electronic perturbation theory is introduced into the nonequilibrium free energy formula, which is defined as a function of solute and solvation coordinates. The analytical free energy gradient and interstate coupling vectors are derived, and are applied to locate MECIs in solution. The present method is applied to study the cis-trans photoisomerization reaction of a protonated Schiff basemore » molecule (PSB3) in methanol (MeOH) solution. It is found that the effect of dynamic electron correlation largely lowers the energy of S{sub 1} state. We also show that the solvation effect strongly stabilizes the MECI obtained by twisting the terminal C=N bond to become accessible in MeOH solution, whereas the conical intersection is found to be unstable in gas phase. The present study indicates that both electron correlation and solvation effects are important in the photoisomerization reaction of PSB3. The effect of counterion is also examined, and seems to be rather small in solution. The structures of free energy surfaces around MECIs are also discussed.« less

Black Plane Solutions and Localized Gravitational Energy

PubMed Central

Roberts, Jennifer

2015-01-01

We explore the issue of gravitational energy localization for static plane-symmetric solutions of the Einstein-Maxwell equations in 3+1 dimensions with asymptotic anti-de Sitter behavior. We apply three different energy-momentum complexes, the Einstein, Landau-Lifshitz, and Møller prescriptions, to the metric representing this category of solutions and determine the energy distribution for each. We find that the three prescriptions offer identical energy distributions, suggesting their utility for this type of model. PMID:27347499

DIFFUSED SOLUTE-SOLVENT INTERFACE WITH POISSON-BOLTZMANN ELECTROSTATICS: FREE-ENERGY VARIATION AND SHARP-INTERFACE LIMIT.

PubMed

Li, B O; Liu, Yuan

A phase-field free-energy functional for the solvation of charged molecules (e.g., proteins) in aqueous solvent (i.e., water or salted water) is constructed. The functional consists of the solute volumetric and solute-solvent interfacial energies, the solute-solvent van der Waals interaction energy, and the continuum electrostatic free energy described by the Poisson-Boltzmann theory. All these are expressed in terms of phase fields that, for low free-energy conformations, are close to one value in the solute phase and another in the solvent phase. A key property of the model is that the phase-field interpolation of dielectric coefficient has the vanishing derivative at both solute and solvent phases. The first variation of such an effective free-energy functional is derived. Matched asymptotic analysis is carried out for the resulting relaxation dynamics of the diffused solute-solvent interface. It is shown that the sharp-interface limit is exactly the variational implicit-solvent model that has successfully captured capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states of underlying biomolecular systems as found in experiment and molecular dynamics simulations. Our phase-field approach and analysis can be used to possibly couple the description of interfacial fluctuations for efficient numerical computations of biomolecular interactions.

An empirical model for parameters affecting energy consumption in boron removal from boron-containing wastewaters by electrocoagulation.

PubMed

Yilmaz, A Erdem; Boncukcuoğlu, Recep; Kocakerim, M Muhtar

2007-06-01

In this study, it was investigated parameters affecting energy consumption in boron removal from boron containing wastewaters prepared synthetically, via electrocoagulation method. The solution pH, initial boron concentration, dose of supporting electrolyte, current density and temperature of solution were selected as experimental parameters affecting energy consumption. The obtained experimental results showed that boron removal efficiency reached up to 99% under optimum conditions, in which solution pH was 8.0, current density 6.0 mA/cm(2), initial boron concentration 100mg/L and solution temperature 293 K. The current density was an important parameter affecting energy consumption too. High current density applied to electrocoagulation cell increased energy consumption. Increasing solution temperature caused to decrease energy consumption that high temperature decreased potential applied under constant current density. That increasing initial boron concentration and dose of supporting electrolyte caused to increase specific conductivity of solution decreased energy consumption. As a result, it was seen that energy consumption for boron removal via electrocoagulation method could be minimized at optimum conditions. An empirical model was predicted by statistically. Experimentally obtained values were fitted with values predicted from empirical model being as following; [formula in text]. Unfortunately, the conditions obtained for optimum boron removal were not the conditions obtained for minimum energy consumption. It was determined that support electrolyte must be used for increase boron removal and decrease electrical energy consumption.

Stochastic optimization of GeantV code by use of genetic algorithms

DOE PAGES

Amadio, G.; Apostolakis, J.; Bandieramonte, M.; ...

2017-10-01

GeantV is a complex system based on the interaction of different modules needed for detector simulation, which include transport of particles in fields, physics models simulating their interactions with matter and a geometrical modeler library for describing the detector and locating the particles and computing the path length to the current volume boundary. The GeantV project is recasting the classical simulation approach to get maximum benefit from SIMD/MIMD computational architectures and highly massive parallel systems. This involves finding the appropriate balance between several aspects influencing computational performance (floating-point performance, usage of off-chip memory bandwidth, specification of cache hierarchy, etc.) andmore » handling a large number of program parameters that have to be optimized to achieve the best simulation throughput. This optimization task can be treated as a black-box optimization problem, which requires searching the optimum set of parameters using only point-wise function evaluations. Here, the goal of this study is to provide a mechanism for optimizing complex systems (high energy physics particle transport simulations) with the help of genetic algorithms and evolution strategies as tuning procedures for massive parallel simulations. One of the described approaches is based on introducing a specific multivariate analysis operator that could be used in case of resource expensive or time consuming evaluations of fitness functions, in order to speed-up the convergence of the black-box optimization problem.« less

Stochastic optimization of GeantV code by use of genetic algorithms

NASA Astrophysics Data System (ADS)

Amadio, G.; Apostolakis, J.; Bandieramonte, M.; Behera, S. P.; Brun, R.; Canal, P.; Carminati, F.; Cosmo, G.; Duhem, L.; Elvira, D.; Folger, G.; Gheata, A.; Gheata, M.; Goulas, I.; Hariri, F.; Jun, S. Y.; Konstantinov, D.; Kumawat, H.; Ivantchenko, V.; Lima, G.; Nikitina, T.; Novak, M.; Pokorski, W.; Ribon, A.; Seghal, R.; Shadura, O.; Vallecorsa, S.; Wenzel, S.

2017-10-01

GeantV is a complex system based on the interaction of different modules needed for detector simulation, which include transport of particles in fields, physics models simulating their interactions with matter and a geometrical modeler library for describing the detector and locating the particles and computing the path length to the current volume boundary. The GeantV project is recasting the classical simulation approach to get maximum benefit from SIMD/MIMD computational architectures and highly massive parallel systems. This involves finding the appropriate balance between several aspects influencing computational performance (floating-point performance, usage of off-chip memory bandwidth, specification of cache hierarchy, etc.) and handling a large number of program parameters that have to be optimized to achieve the best simulation throughput. This optimization task can be treated as a black-box optimization problem, which requires searching the optimum set of parameters using only point-wise function evaluations. The goal of this study is to provide a mechanism for optimizing complex systems (high energy physics particle transport simulations) with the help of genetic algorithms and evolution strategies as tuning procedures for massive parallel simulations. One of the described approaches is based on introducing a specific multivariate analysis operator that could be used in case of resource expensive or time consuming evaluations of fitness functions, in order to speed-up the convergence of the black-box optimization problem.

Stochastic optimization of GeantV code by use of genetic algorithms

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

Amadio, G.; Apostolakis, J.; Bandieramonte, M.

GeantV is a complex system based on the interaction of different modules needed for detector simulation, which include transport of particles in fields, physics models simulating their interactions with matter and a geometrical modeler library for describing the detector and locating the particles and computing the path length to the current volume boundary. The GeantV project is recasting the classical simulation approach to get maximum benefit from SIMD/MIMD computational architectures and highly massive parallel systems. This involves finding the appropriate balance between several aspects influencing computational performance (floating-point performance, usage of off-chip memory bandwidth, specification of cache hierarchy, etc.) andmore » handling a large number of program parameters that have to be optimized to achieve the best simulation throughput. This optimization task can be treated as a black-box optimization problem, which requires searching the optimum set of parameters using only point-wise function evaluations. Here, the goal of this study is to provide a mechanism for optimizing complex systems (high energy physics particle transport simulations) with the help of genetic algorithms and evolution strategies as tuning procedures for massive parallel simulations. One of the described approaches is based on introducing a specific multivariate analysis operator that could be used in case of resource expensive or time consuming evaluations of fitness functions, in order to speed-up the convergence of the black-box optimization problem.« less

NREL Leads Energy Systems Integration - Continuum Magazine | NREL

Science.gov Websites

performance data to manage and optimize campus energy use. Integrated Solutions for a Complex Energy World 03 Integrated Solutions for a Complex Energy World Energy systems integration optimizes the design and efficient data centers in the world. Sustainability through Dynamic Energy Management Sustainability through

Scaled lattice fermion fields, stability bounds, and regularity

NASA Astrophysics Data System (ADS)

O'Carroll, Michael; Faria da Veiga, Paulo A.

2018-02-01

We consider locally gauge-invariant lattice quantum field theory models with locally scaled Wilson-Fermi fields in d = 1, 2, 3, 4 spacetime dimensions. The use of scaled fermions preserves Osterwalder-Seiler positivity and the spectral content of the models (the decay rates of correlations are unchanged in the infinite lattice). In addition, it also results in less singular, more regular behavior in the continuum limit. Precisely, we treat general fermionic gauge and purely fermionic lattice models in an imaginary-time functional integral formulation. Starting with a hypercubic finite lattice Λ ⊂(aZ ) d, a ∈ (0, 1], and considering the partition function of non-Abelian and Abelian gauge models (the free fermion case is included) neglecting the pure gauge interactions, we obtain stability bounds uniformly in the lattice spacing a ∈ (0, 1]. These bounds imply, at least in the subsequential sense, the existence of the thermodynamic (Λ ↗ (aZ ) d) and the continuum (a ↘ 0) limits. Specializing to the U(1) gauge group, the known non-intersecting loop expansion for the d = 2 partition function is extended to d = 3 and the thermodynamic limit of the free energy is shown to exist with a bound independent of a ∈ (0, 1]. In the case of scaled free Fermi fields (corresponding to a trivial gauge group with only the identity element), spectral representations are obtained for the partition function, free energy, and correlations. The thermodynamic and continuum limits of the free fermion free energy are shown to exist. The thermodynamic limit of n-point correlations also exist with bounds independent of the point locations and a ∈ (0, 1], and with no n! dependence. Also, a time-zero Hilbert-Fock space is constructed, as well as time-zero, spatially pointwise scaled fermion creation operators which are shown to be norm bounded uniformly in a ∈ (0, 1]. The use of our scaled fields since the beginning allows us to extract and isolate the singularities of the free energy when a ↘ 0.

Energy Literacy: A Natural and Essential Part of a Solutions-Based Approach to Climate Literacy

NASA Astrophysics Data System (ADS)

Inman, M. M.

2011-12-01

As with climate science topics, many Americans have misconceptions or gaps in understanding related to energy topics. Recent literacy efforts are geared to address these gaps in understanding. The U.S. Global Change Research Program's recently published "Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education" offers a welcome complement to the Climate Literacy Essential Principles released in 2008. Research and experience suggest that education, communication and outreach about global climate change and related topics is best done using a solutions-based approach. Energy is a natural and effective topic to frame these solutions around. Used as a framework for designing curricula, Energy Literacy naturally leads to solutions-based approaches to Climate Change education. An inherently interdisciplinary topic, energy education must happen in the context of both the natural and social sciences. The Energy Literacy Essential Principles reflect this and open the door to curriculum that integrates the two.

77 FR 20019 - FirstEnergy Solutions Corp., Allegheny Energy Supply Company, LLC v. PJM Interconnection, L.L.C...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-04-03

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. EL12-50-000] FirstEnergy Solutions Corp., Allegheny Energy Supply Company, LLC v. PJM Interconnection, L.L.C.; Notice of Complaint... 206 of the Federal Energy Regulatory Commission's Rules of Practice and Procedure, 18 CFR 385.206 and...

Digital Processing Of Young's Fringes In Speckle Photography

NASA Astrophysics Data System (ADS)

Chen, D. J.; Chiang, F. P.

1989-01-01

A new technique for fully automatic diffraction fringe measurement in point-wise speckle photograph analysis is presented in this paper. The fringe orientation and spacing are initially estimated with the help of 1-D FFT. A 2-D convolution filter is then applied to enhance the estimated image . High signal-to-noise rate (SNR) fringe pattern is achieved which makes it feasible for precise determination of the displacement components. The halo-effect is also optimally eliminated in a new way. With the computation time compared favorably with those of 2-D autocorrelation method and the iterative 2-D FFT method. High reliability and accurate determination of displacement components are achieved over a wide range of fringe density.

Servicos Do Centro De Solucoes De Energia Limpa (Fact Sheet)

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

Not Available

2014-06-01

This is the Portuguese translation of the Clean Energy Solutions Center Services fact sheet. The Solutions Center helps governments, advisors and analysts create policies and programs that advance the deployment of clean energy technologies. The Solutions Center partners with international organizations to provide online training, expert assistance, and technical resources on clean energy policy.

78 FR 31986 - In the Matter of Energy Solutions Inc.; Order Approving Indirect Transfer of Import and Export...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-28

... NUCLEAR REGULATORY COMMISSION [Docket Nos. 11005621, 11005896, 11005620, 11005897, 11006061, 11005840, 11005941; License Nos. IW017, IW029, XW010, XW018, XW020, XCOM1211, XSOU8825] In the Matter of Energy Solutions Inc.; Order Approving Indirect Transfer of Import and Export Licenses I EnergySolutions...

Energy performance analysis of a detached single-family house to be refurbished

NASA Astrophysics Data System (ADS)

Aleixo, Kevin; Curado, António

2017-07-01

This study was developed with the purpose of analyzing the reinforcement of the energy performance in a detached single-family house to be refurbished, using this building as a case-study for simulation and experimental analysis. The building is located in Viana do Castelo, a city in the northwest of Portugal nearby the Atlantic Ocean. The developed study was carried out in order to characterize the thermal performance of the house, using simulation analysis in a dynamic regime. The energy consumption study was developed in permanent regime analysis, using simulation tools. At the end, the study aimed to propose and define the best retrofitting solutions, both passive and active, and to improve the energy performance of the building. The outcomes of the study provided the importance of passive retrofitting solutions on thermal comfort and energy performance. The use of a set of thermal solutions, as the insulation of the roof, walls and the windows, it is possible to achieve a global gain of 0, 63 °C and to reduce energy consumption in 61, 46 [kWh/m2.year]. The study of the building in a simplified thermal regime, according to the Portuguese energy efficiency regulation, allowed the determination of the energy efficiency class of the house and retrofitting solutions proposed. The initial energy performance class of the building is C. With the application of a passive set of solutions, it's possible to improve the energy performance to a class B. With the implementation of some active solutions, it is possible to reach an energy class A +.

Effects of zonal flows on correlation between energy balance and energy conservation associated with nonlinear nonviscous atmospheric dynamics in a thin rotating spherical shell

NASA Astrophysics Data System (ADS)

Ibragimov, Ranis N.

2018-03-01

The nonlinear Euler equations are used to model two-dimensional atmosphere dynamics in a thin rotating spherical shell. The energy balance is deduced on the basis of two classes of functorially independent invariant solutions associated with the model. It it shown that the energy balance is exactly the conservation law for one class of the solutions whereas the second class of invariant solutions provides and asymptotic convergence of the energy balance to the conservation law.

Apoyando La Energia Sostenible Para Todos (Spanish Fact Sheet) (in Spanish)

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

Not Available

The Clean Energy Solutions Center, an initiative of the Clean Energy Ministerial and UN-Energy, helps governments design and adopt policies and programs that support the deployment of transformational low-carbon technologies. The Solutions Center serves as a first-stop clearinghouse of clean energy policy reports, data, and tools and provides expert assistance and peer-to-peer learning forums. This factsheet highlights key Solutions Center offerings, including 'ask an expert' assistance on clean energy policy matters, training and peer learning, and technical resources for policy makers worldwide.

76 FR 16399 - Combined Notice of Filings #2

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-23

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission Combined Notice of Filings 2 Take notice that the Commission received the following qualifying facility filings: Docket Numbers: QF11-158-000. Applicants: Alcor Energy Solutions, LLC. Description: Form 556 of Alcor Energy Solutions, LLC. Filed Date: 02...

Conservative-variable average states for equilibrium gas multi-dimensional fluxes

NASA Technical Reports Server (NTRS)

Iannelli, G. S.

1992-01-01

Modern split component evaluations of the flux vector Jacobians are thoroughly analyzed for equilibrium-gas average-state determinations. It is shown that all such derivations satisfy a fundamental eigenvalue consistency theorem. A conservative-variable average state is then developed for arbitrary equilibrium-gas equations of state and curvilinear-coordinate fluxes. Original expressions for eigenvalues, sound speed, Mach number, and eigenvectors are then determined for a general average Jacobian, and it is shown that the average eigenvalues, Mach number, and eigenvectors may not coincide with their classical pointwise counterparts. A general equilibrium-gas equation of state is then discussed for conservative-variable computational fluid dynamics (CFD) Euler formulations. The associated derivations lead to unique compatibility relations that constrain the pressure Jacobian derivatives. Thereafter, alternative forms for the pressure variation and average sound speed are developed in terms of two average pressure Jacobian derivatives. Significantly, no additional degree of freedom exists in the determination of these two average partial derivatives of pressure. Therefore, they are simultaneously computed exactly without any auxiliary relation, hence without any geometric solution projection or arbitrary scale factors. Several alternative formulations are then compared and key differences highlighted with emphasis on the determination of the pressure variation and average sound speed. The relevant underlying assumptions are identified, including some subtle approximations that are inherently employed in published average-state procedures. Finally, a representative test case is discussed for which an intrinsically exact average state is determined. This exact state is then compared with the predictions of recent methods, and their inherent approximations are appropriately quantified.

Solution influence on biomolecular equilibria - Nucleic acid base associations

NASA Technical Reports Server (NTRS)

Pohorille, A.; Pratt, L. R.; Burt, S. K.; Macelroy, R. D.

1984-01-01

Various attempts to construct an understanding of the influence of solution environment on biomolecular equilibria at the molecular level using computer simulation are discussed. First, the application of the formal statistical thermodynamic program for investigating biomolecular equilibria in solution is presented, addressing modeling and conceptual simplications such as perturbative methods, long-range interaction approximations, surface thermodynamics, and hydration shell. Then, Monte Carlo calculations on the associations of nucleic acid bases in both polar and nonpolar solvents such as water and carbon tetrachloride are carried out. The solvent contribution to the enthalpy of base association is positive (destabilizing) in both polar and nonpolar solvents while negative enthalpies for stacked complexes are obtained only when the solute-solute in vacuo energy is added to the total energy. The release upon association of solvent molecules from the first hydration layer around a solute to the bulk is accompanied by an increase in solute-solvent energy and decrease in solvent-solvent energy. The techniques presented are expectd to displace less molecular and more heuristic modeling of biomolecular equilibria in solution.

Simple and exact approach to the electronic polarization effect on the solvation free energy: formulation for quantum-mechanical/molecular-mechanical system and its applications to aqueous solutions.

PubMed

Takahashi, Hideaki; Omi, Atsushi; Morita, Akihiro; Matubayasi, Nobuyuki

2012-06-07

We present a simple and exact numerical approach to compute the free energy contribution δμ in solvation due to the electron density polarization and fluctuation of a quantum-mechanical solute in the quantum-mechanical/molecular-mechanical (QM/MM) simulation combined with the theory of the energy representation (QM/MM-ER). Since the electron density fluctuation is responsible for the many-body QM-MM interactions, the standard version of the energy representation method cannot be applied directly. Instead of decomposing the QM-MM polarization energy into the pairwise additive and non-additive contributions, we take sum of the polarization energies in the QM-MM interaction and adopt it as a new energy coordinate for the method of energy representation. Then, it is demonstrated that the free energy δμ can be exactly formulated in terms of the energy distribution functions for the solution and reference systems with respect to this energy coordinate. The benchmark tests were performed to examine the numerical efficiency of the method with respect to the changes in the individual properties of the solvent and the solute. Explicitly, we computed the solvation free energy of a QM water molecule in ambient and supercritical water, and also the free-energy change associated with the isomerization reaction of glycine from neutral to zwitterionic structure in aqueous solution. In all the systems examined, it was demonstrated that the computed free energy δμ agrees with the experimental value, irrespective of the choice of the reference electron density of the QM solute. The present method was also applied to a prototype reaction of adenosine 5'-triphosphate hydrolysis where the effect of the electron density fluctuation is substantial due to the excess charge. It was demonstrated that the experimental free energy of the reaction has been accurately reproduced with the present approach.

Modeling Tropical Cyclone Storm Surge and Wind Induced Risk Along the Bay of Bengal Coastline Using a Statistical Copula

NASA Astrophysics Data System (ADS)

Bushra, N.; Trepanier, J. C.; Rohli, R. V.

2017-12-01

High winds, torrential rain, and storm surges from tropical cyclones (TCs) cause massive destruction to property and cost the lives of many people. The coastline of the Bay of Bengal (BoB) ranks as one of the most susceptible to TC storm surges in the world due to low-lying elevation and a high frequency of occurrence. Bangladesh suffers the most due to its geographical setting and population density. Various models have been developed to predict storm surge in this region but none of them quantify statistical risk with empirical data. This study describes the relationship and dependency between empirical TC storm surge and peak reported wind speed at the BoB using a bivariate statistical copula and data from 1885-2011. An Archimedean, Gumbel copula with margins defined by the empirical distributions is specified as the most appropriate choice for the BoB. The model provides return periods for pairs of TC storm surge and peak wind along the BoB coastline. The BoB can expect a TC with peak reported winds of at least 24 m s-1 and surge heights of at least 4.0 m, on average, once every 3.2 years, with a quartile pointwise confidence interval of 2.7-3.8 years. In addition, the BoB can expect peak reported winds of 62 m s-1 and surge heights of at least 8.0 m, on average, once every 115.4 years, with a quartile pointwise confidence interval of 55.8-381.1 years. The purpose of the analysis is to increase the understanding of these dangerous TC characteristics to reduce fatalities and monetary losses into the future. Application of the copula will mitigate future threats of storm surge impacts on coastal communities of the BoB.

Pointwise mutual information quantifies intratumor heterogeneity in tissue sections labeled with multiple fluorescent biomarkers

PubMed Central

Spagnolo, Daniel M.; Gyanchandani, Rekha; Al-Kofahi, Yousef; Stern, Andrew M.; Lezon, Timothy R.; Gough, Albert; Meyer, Dan E.; Ginty, Fiona; Sarachan, Brion; Fine, Jeffrey; Lee, Adrian V.; Taylor, D. Lansing; Chennubhotla, S. Chakra

2016-01-01

Background: Measures of spatial intratumor heterogeneity are potentially important diagnostic biomarkers for cancer progression, proliferation, and response to therapy. Spatial relationships among cells including cancer and stromal cells in the tumor microenvironment (TME) are key contributors to heterogeneity. Methods: We demonstrate how to quantify spatial heterogeneity from immunofluorescence pathology samples, using a set of 3 basic breast cancer biomarkers as a test case. We learn a set of dominant biomarker intensity patterns and map the spatial distribution of the biomarker patterns with a network. We then describe the pairwise association statistics for each pattern within the network using pointwise mutual information (PMI) and visually represent heterogeneity with a two-dimensional map. Results: We found a salient set of 8 biomarker patterns to describe cellular phenotypes from a tissue microarray cohort containing 4 different breast cancer subtypes. After computing PMI for each pair of biomarker patterns in each patient and tumor replicate, we visualize the interactions that contribute to the resulting association statistics. Then, we demonstrate the potential for using PMI as a diagnostic biomarker, by comparing PMI maps and heterogeneity scores from patients across the 4 different cancer subtypes. Estrogen receptor positive invasive lobular carcinoma patient, AL13-6, exhibited the highest heterogeneity score among those tested, while estrogen receptor negative invasive ductal carcinoma patient, AL13-14, exhibited the lowest heterogeneity score. Conclusions: This paper presents an approach for describing intratumor heterogeneity, in a quantitative fashion (via PMI), which departs from the purely qualitative approaches currently used in the clinic. PMI is generalizable to highly multiplexed/hyperplexed immunofluorescence images, as well as spatial data from complementary in situ methods including FISSEQ and CyTOF, sampling many different components within the TME. We hypothesize that PMI will uncover key spatial interactions in the TME that contribute to disease proliferation and progression. PMID:27994939

Six-month Longitudinal Comparison of a Portable Tablet Perimeter With the Humphrey Field Analyzer.

PubMed

Prea, Selwyn Marc; Kong, Yu Xiang George; Mehta, Aditi; He, Mingguang; Crowston, Jonathan G; Gupta, Vinay; Martin, Keith R; Vingrys, Algis J

2018-06-01

To establish the medium-term repeatability of the iPad perimetry app Melbourne Rapid Fields (MRF) compared to Humphrey Field Analyzer (HFA) 24-2 SITA-standard and SITA-fast programs. Multicenter longitudinal observational clinical study. Sixty patients (stable glaucoma/ocular hypertension/glaucoma suspects) were recruited into a 6-month longitudinal clinical study with visits planned at baseline and at 2, 4, and 6 months. At each visit patients undertook visual field assessment using the MRF perimetry application and either HFA SITA-fast (n = 21) or SITA-standard (n = 39). The primary outcome measure was the association and repeatability of mean deviation (MD) for the MRF and HFA tests. Secondary measures were the point-wise threshold and repeatability for each test, as well as test time. MRF was similar to SITA-fast in speed and significantly faster than SITA-standard (MRF 4.6 ± 0.1 minutes vs SITA-fast 4.3 ± 0.2 minutes vs SITA-standard 6.2 ± 0.1 minutes, P < .001). Intraclass correlation coefficients (ICC) between MRF and SITA-fast for MD at the 4 visits ranged from 0.71 to 0.88. ICC values between MRF and SITA-standard for MD ranged from 0.81 to 0.90. Repeatability of MRF MD outcomes was excellent, with ICC for baseline and the 6-month visit being 0.98 (95% confidence interval: 0.96-0.99). In comparison, ICC at 6-month retest for SITA-fast was 0.95 and SITA-standard 0.93. Fewer points changed with the MRF, although for those that did, the MRF gave greater point-wise variability than did the SITA tests. MRF correlated strongly with HFA across 4 visits over a 6-month period, and has good test-retest reliability. MRF is suitable for monitoring visual fields in settings where conventional perimetry is not readily accessible. Copyright © 2018 Elsevier Inc. All rights reserved.

Properties of perimetric threshold estimates from Full Threshold, SITA Standard, and SITA Fast strategies.

PubMed

Artes, Paul H; Iwase, Aiko; Ohno, Yuko; Kitazawa, Yoshiaki; Chauhan, Balwantray C

2002-08-01

To investigate the distributions of threshold estimates with the Swedish Interactive Threshold Algorithms (SITA) Standard, SITA Fast, and the Full Threshold algorithm (Humphrey Field Analyzer; Zeiss-Humphrey Instruments, Dublin, CA) and to compare the pointwise test-retest variability of these strategies. One eye of 49 patients (mean age, 61.6 years; range, 22-81) with glaucoma (Mean Deviation mean, -7.13 dB; range, +1.8 to -23.9 dB) was examined four times with each of the three strategies. The mean and median SITA Standard and SITA Fast threshold estimates were compared with a "best available" estimate of sensitivity (mean results of three Full Threshold tests). Pointwise 90% retest limits (5th and 95th percentiles of retest thresholds) were derived to assess the reproducibility of individual threshold estimates. The differences between the threshold estimates of the SITA and Full Threshold strategies were largest ( approximately 3 dB) for midrange sensitivities ( approximately 15 dB). The threshold distributions of SITA were considerably different from those of the Full Threshold strategy. The differences remained of similar magnitude when the analysis was repeated on a subset of 20 locations that are examined early during the course of a Full Threshold examination. With sensitivities above 25 dB, both SITA strategies exhibited lower test-retest variability than the Full Threshold strategy. Below 25 dB, the retest intervals of SITA Standard were slightly smaller than those of the Full Threshold strategy, whereas those of SITA Fast were larger. SITA Standard may be superior to the Full Threshold strategy for monitoring patients with visual field loss. The greater test-retest variability of SITA Fast in areas of low sensitivity is likely to offset the benefit of even shorter test durations with this strategy. The sensitivity differences between the SITA and Full Threshold strategies may relate to factors other than reduced fatigue. They are, however, small in comparison to the test-retest variability.

Application of the discrete generalized multigroup method to ultra-fine energy mesh in infinite medium calculations

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

Gibson, N. A.; Forget, B.

2012-07-01

The Discrete Generalized Multigroup (DGM) method uses discrete Legendre orthogonal polynomials to expand the energy dependence of the multigroup neutron transport equation. This allows a solution on a fine energy mesh to be approximated for a cost comparable to a solution on a coarse energy mesh. The DGM method is applied to an ultra-fine energy mesh (14,767 groups) to avoid using self-shielding methodologies without introducing the cost usually associated with such energy discretization. Results show DGM to converge to the reference ultra-fine solution after a small number of recondensation steps for multiple infinite medium compositions. (authors)

The Effect of Solution Chemistry on Nucleation of Nesquehonite

NASA Astrophysics Data System (ADS)

Zhao, L.; Zhu, C.; Wang, Z.

2016-12-01

The interfaces between minerals and aqueous solutions are key to important Earth surface processes, including chemical weathering, mineral dissolution/precipitation, and pollutant absorption/release. Mineral surface properties, such as the surface structure and the surface energy, determine the outcomes of many geochemical reactions. Several factors could affect surface energy, but the effect of solution chemistry, particularly the solution stoichiometry, on the surface energy and nucleation process is poorly understood. The goal of this study is to understand the effect of solution chemistry on the nucleation of nesquehonite. Nesquehonite nucleation experiments were conducted in aqueous solutions having similar Mg2+/ CO32- activity ratios, but different saturation states and solution pH. The experimental results show that induction-time estimates from our precipitation experiments with similar Mg2+/CO32- activity ratios are consistent with classical nucleation theory (CNT), while the surface energy derived from CNT varies with Mg2+/CO32- activity ratios. Our observations can be explained by the different absorption behaviors of Mg2+ and CO32- and and/or reduced Gibbs free energies through better screening of the electric double layer. A surface energy model involving solution composition is developed that combines surface complexation with electrostatic models. The new model takes into account how surface charge may affect surface energy. It implies that the highest surface energy may occur around the point of zero charge (p.z.c), where the nucleation is fastest (or conversely, where the induction time is shortest) under low saturation states, but not under high saturation states. An accelerated attachment rate of monomers at the p.z.c. is consistent with high surface energy, since it represents higher reactivity of surface ions and less work needed to break the solvated water molecules. This study provides deeper insights into mechanisms of nesquehonite nucleation in nature, and guidelines for accelerating the precipitation rates of nesquehonite.

Distributed Energy Planning for Climate Resilience

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

Stout, Sherry R; Hotchkiss, Elizabeth L; Day, Megan H

At various levels of government across the United States and globally climate resilient solutions are being adopted and implemented. Solutions vary based on predicted hazards, community context, priorities, complexity, and available resources. Lessons are being learned through the implementation process, which can be replicated regardless of level or type of government entity carrying out the resiliency planning. Through a number of analyses and technical support across the world, NREL has learned key lessons related to resilience planning associated with power generation and water distribution. Distributed energy generation is a large factor in building resilience with clean energy technologies and solutions.more » The technical and policy solutions associated with distributed energy implementation for resilience fall into a few major categories, including spatial diversification, microgrids, water-energy nexus, policy, and redundancy.« less

Gasoline: The Achilles Heel of U.S. Energy Security

DTIC Science & Technology

2010-03-01

reduce demand for petroleum, improve energy efficiency, and develop feasible alternative energy solutions to include emission capture technologies. The...United States remains the largest consumer of energy products in the world and is the second leading producer of green house gas (GHG) emissions ...energy solutions to include emission capture technologies. The United States remains the largest consumer of energy products in the world and is the

Lithium-Based High Energy Density Flow Batteries

NASA Technical Reports Server (NTRS)

Bugga, Ratnakumar V. (Inventor); West, William C. (Inventor); Kindler, Andrew (Inventor); Smart, Marshall C. (Inventor)

2014-01-01

Systems and methods in accordance with embodiments of the invention implement a lithium-based high energy density flow battery. In one embodiment, a lithium-based high energy density flow battery includes a first anodic conductive solution that includes a lithium polyaromatic hydrocarbon complex dissolved in a solvent, a second cathodic conductive solution that includes a cathodic complex dissolved in a solvent, a solid lithium ion conductor disposed so as to separate the first solution from the second solution, such that the first conductive solution, the second conductive solution, and the solid lithium ionic conductor define a circuit, where when the circuit is closed, lithium from the lithium polyaromatic hydrocarbon complex in the first conductive solution dissociates from the lithium polyaromatic hydrocarbon complex, migrates through the solid lithium ionic conductor, and associates with the cathodic complex of the second conductive solution, and a current is generated.

Promoting Residential Renewable Energy via Peer-to-Peer Learning

ERIC Educational Resources Information Center

Heiskanen, Eva; Nissilä, Heli; Tainio, Pasi

2017-01-01

Peer-to-peer learning is gaining increasing attention in nonformal community-based environmental education. This article evaluates a novel modification of a concept for peer-to-peer learning about residential energy solutions (Open Homes). We organized collective "Energy Walks" visiting several homes with novel energy solutions and…

Dependence of Interaction Free Energy between Solutes on an External Electrostatic Field

PubMed Central

Yang, Pei-Kun

2013-01-01

To explore the athermal effect of an external electrostatic field on the stabilities of protein conformations and the binding affinities of protein-protein/ligand interactions, the dependences of the polar and hydrophobic interactions on the external electrostatic field, −Eext, were studied using molecular dynamics (MD) simulations. By decomposing Eext into, along, and perpendicular to the direction formed by the two solutes, the effect of Eext on the interactions between these two solutes can be estimated based on the effects from these two components. Eext was applied along the direction of the electric dipole formed by two solutes with opposite charges. The attractive interaction free energy between these two solutes decreased for solutes treated as point charges. In contrast, the attractive interaction free energy between these two solutes increased, as observed by MD simulations, for Eext = 40 or 60 MV/cm. Eext was applied perpendicular to the direction of the electric dipole formed by these two solutes. The attractive interaction free energy was increased for Eext = 100 MV/cm as a result of dielectric saturation. The force on the solutes along the direction of Eext computed from MD simulations was greater than that estimated from a continuum solvent in which the solutes were treated as point charges. To explore the hydrophobic interactions, Eext was applied to a water cluster containing two neutral solutes. The repulsive force between these solutes was decreased/increased for Eext along/perpendicular to the direction of the electric dipole formed by these two solutes. PMID:23852018

Extracting renewable energy from a salinity difference using a capacitor.

PubMed

Brogioli, Doriano

2009-07-31

Completely renewable energy can be produced by using water solutions of different salinity, like river water and sea water. Many different methods are already known, but development is still at prototype stage. Here I report a novel method, based on electric double-layer capacitor technology. Two porous electrodes, immersed in the salt solution, constitute a capacitor. It is first charged, then the salt solution is brought into contact with fresh water. The electrostatic energy increases as the salt concentration of the solution is reduced due to diffusion. This device can be used to turn sources of salinity difference into completely renewable sources of energy. An experimental demonstration is given, and performances and possible improvements are discussed.

Gas-liquid transfer data used to analyze hydrophobic hydration and find the nature of the Kauzmann-Tanford hydrophobic factor.

PubMed

Baldwin, Robert L

2012-05-08

Hydrophobic free energy for protein folding is currently measured by liquid-liquid transfer, based on an analogy between the folding process and the transfer of a nonpolar solute from water into a reference solvent. The second part of the analogy (transfer into a nonaqueous solvent) is dubious and has been justified by arguing that transfer out of water probably contributes the major part of the free energy change. This assumption is wrong: transfer out of water contributes no more than half the total, often less. Liquid-liquid transfer of the solute from water to liquid alkane is written here as the sum of 2 gas-liquid transfers: (i) out of water into vapor, and (ii) from vapor into liquid alkane. Both gas-liquid transfers have known free energy values for several alkane solutes. The comparable values of the two different transfer reactions are explained by the values, determined in 1991 for three alkane solutes, of the cavity work and the solute-solvent interaction energy. The transfer free energy is the difference between the positive cavity work and the negative solute-solvent interaction energy. The interaction energy has similar values in water and liquid alkane that are intermediate in magnitude between the cavity work in water and in liquid alkane. These properties explain why the transfer free energy has comparable values (with opposite signs) in the two transfers. The current hydrophobic free energy is puzzling and poorly defined and needs a new definition and method of measurement.

Gas-liquid transfer data used to analyze hydrophobic hydration and find the nature of the Kauzmann-Tanford hydrophobic factor

PubMed Central

Baldwin, Robert L.

2012-01-01

Hydrophobic free energy for protein folding is currently measured by liquid-liquid transfer, based on an analogy between the folding process and the transfer of a nonpolar solute from water into a reference solvent. The second part of the analogy (transfer into a nonaqueous solvent) is dubious and has been justified by arguing that transfer out of water probably contributes the major part of the free energy change. This assumption is wrong: transfer out of water contributes no more than half the total, often less. Liquid-liquid transfer of the solute from water to liquid alkane is written here as the sum of 2 gas-liquid transfers: (i) out of water into vapor, and (ii) from vapor into liquid alkane. Both gas-liquid transfers have known free energy values for several alkane solutes. The comparable values of the two different transfer reactions are explained by the values, determined in 1991 for three alkane solutes, of the cavity work and the solute-solvent interaction energy. The transfer free energy is the difference between the positive cavity work and the negative solute-solvent interaction energy. The interaction energy has similar values in water and liquid alkane that are intermediate in magnitude between the cavity work in water and in liquid alkane. These properties explain why the transfer free energy has comparable values (with opposite signs) in the two transfers. The current hydrophobic free energy is puzzling and poorly defined and needs a new definition and method of measurement. PMID:22529345

The new view of hydrophobic free energy.

PubMed

Baldwin, Robert L

2013-04-17

In the new view, hydrophobic free energy is measured by the work of solute transfer of hydrocarbon gases from vapor to aqueous solution. Reasons are given for believing that older values, measured by solute transfer from a reference solvent to water, are not quantitatively correct. The hydrophobic free energy from gas-liquid transfer is the sum of two opposing quantities, the cavity work (unfavorable) and the solute-solvent interaction energy (favorable). Values of the interaction energy have been found by simulation for linear alkanes and are used here to find the cavity work, which scales linearly with molar volume, not accessible surface area. The hydrophobic free energy is the dominant factor driving folding as judged by the heat capacity change for transfer, which agrees with values for solvating hydrocarbon gases. There is an apparent conflict with earlier values of hydrophobic free energy from studies of large-to-small mutations and an explanation is given. Copyright © 2013 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

Comments on new multiple-brane solutions based on Hata-Kojita duality in open string field theory

NASA Astrophysics Data System (ADS)

Masuda, Toru

2014-05-01

Recently, Hata and Kojita proposed a new energy formula for a class of solutions in Witten's open string field theory based on a novel symmetry of correlation functions they found. Their energy formula can be regarded as a generalization of the conventional energy formula by Murata and Schnabl. Following their proposal, we investigate their new ansatz for the classical solution representing double D-branes. We present a regularized definition of this solution and show that the solution satisfies the equation of motion when it is contracted with the solution itself and when it is contracted with any states in the Fock space. However, the Ellwood invariant and the boundary state of the solution are the same as those for the perturbative vacuum. This result disagrees with an expectation from the Ellwood conjecture.

Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation.

PubMed

Matubayasi, Nobuyuki; Takahashi, Hideaki

2012-01-28

The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its average is highlighted, and is evaluated through an approximate functional formulated in terms of distribution functions of the many-body coupling (pairwise non-additive) part of the QM-MM interaction energy. A set of QM/MM simulations are conducted in MM water solvent for QM water solute in ambient and supercritical conditions and for QM glycine solute in the neutral and zwitterionic forms. The variation of the electronic distortion energy of the QM solute in the course of QM/MM simulation is then shown to be compensated by the corresponding variation of the free energy of solvation. The solvation free energy conditioned by the electronic distortion energy is further analyzed with its components. It is found that the many-body contribution is essentially equal between the free energy and the average sum of solute-solvent interaction energy. © 2012 American Institute of Physics

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

USGS Publications Warehouse

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

2014-01-01

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

Electrolyte for batteries with regenerative solid electrolyte interface

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

Xiao, Jie; Lu, Dongping; Shao, Yuyan

2017-08-01

An energy storage device comprising: an anode; and a solute-containing electrolyte composition wherein the solute concentration in the electrolyte composition is sufficiently high to form a regenerative solid electrolyte interface layer on a surface of the anode only during charging of the energy storage device, wherein the regenerative layer comprises at least one solute or solvated solute from the electrolyte composition.

Stochastic Surface Mesh Reconstruction

NASA Astrophysics Data System (ADS)

Ozendi, M.; Akca, D.; Topan, H.

2018-05-01

A generic and practical methodology is presented for 3D surface mesh reconstruction from the terrestrial laser scanner (TLS) derived point clouds. It has two main steps. The first step deals with developing an anisotropic point error model, which is capable of computing the theoretical precisions of 3D coordinates of each individual point in the point cloud. The magnitude and direction of the errors are represented in the form of error ellipsoids. The following second step is focused on the stochastic surface mesh reconstruction. It exploits the previously determined error ellipsoids by computing a point-wise quality measure, which takes into account the semi-diagonal axis length of the error ellipsoid. The points only with the least errors are used in the surface triangulation. The remaining ones are automatically discarded.

High-Speed Linear Raman Spectroscopy for Instability Analysis of a Bluff Body Flame

NASA Technical Reports Server (NTRS)

Kojima, Jun; Fischer, David

2013-01-01

We report a high-speed laser diagnostics technique based on point-wise linear Raman spectroscopy for measuring the frequency content of a CH4-air premixed flame stabilized behind a circular bluff body. The technique, which primarily employs a Nd:YLF pulsed laser and a fast image-intensified CCD camera, successfully measures the time evolution of scalar parameters (N2, O2, CH4, and H2O) in the vortex-induced flame instability at a data rate of 1 kHz. Oscillation of the V-shaped flame front is quantified through frequency analysis of the combustion species data and their correlations. This technique promises to be a useful diagnostics tool for combustion instability studies.

Preliminary Computational Study for Future Tests in the NASA Ames 9 foot' x 7 foot Wind Tunnel

NASA Technical Reports Server (NTRS)

Pearl, Jason M.; Carter, Melissa B.; Elmiligui, Alaa A.; WInski, Courtney S.; Nayani, Sudheer N.

2016-01-01

The NASA Advanced Air Vehicles Program, Commercial Supersonics Technology Project seeks to advance tools and techniques to make over-land supersonic flight feasible. In this study, preliminary computational results are presented for future tests in the NASA Ames 9 foot x 7 foot supersonic wind tunnel to be conducted in early 2016. Shock-plume interactions and their effect on pressure signature are examined for six model geometries. Near- field pressure signatures are assessed using the CFD code USM3D to model the proposed test geometries in free-air. Additionally, results obtained using the commercial grid generation software Pointwise Reigistered Trademark are compared to results using VGRID, the NASA Langley Research Center in-house mesh generation program.

A projection method for coupling two-phase VOF and fluid structure interaction simulations

NASA Astrophysics Data System (ADS)

Cerroni, Daniele; Da Vià, Roberto; Manservisi, Sandro

2018-02-01

The study of Multiphase Fluid Structure Interaction (MFSI) is becoming of great interest in many engineering applications. In this work we propose a new algorithm for coupling a FSI problem to a multiphase interface advection problem. An unstructured computational grid and a Cartesian mesh are used for the FSI and the VOF problem, respectively. The coupling between these two different grids is obtained by interpolating the velocity field into the Cartesian grid through a projection operator that can take into account the natural movement of the FSI domain. The piecewise color function is interpolated back on the unstructured grid with a Galerkin interpolation to obtain a point-wise function which allows the direct computation of the surface tension forces.

Topological Vulnerability Analysis

NASA Astrophysics Data System (ADS)

Jajodia, Sushil; Noel, Steven

Traditionally, network administrators rely on labor-intensive processes for tracking network configurations and vulnerabilities. This requires a great deal of expertise, and is error prone because of the complexity of networks and associated security data. The interdependencies of network vulnerabilities make traditional point-wise vulnerability analysis inadequate. We describe a Topological Vulnerability Analysis (TVA) approach that analyzes vulnerability dependencies and shows all possible attack paths into a network. From models of the network vulnerabilities and potential attacker exploits, we compute attack graphs that convey the impact of individual and combined vulnerabilities on overall security. TVA finds potential paths of vulnerability through a network, showing exactly how attackers may penetrate a network. From this, we identify key vulnerabilities and provide strategies for protection of critical network assets.

Quantitative Thermochemical Measurements in High-Pressure Gaseous Combustion

NASA Technical Reports Server (NTRS)

Kojima, Jun J.; Fischer, David G.

2012-01-01

We present our strategic experiment and thermochemical analyses on combustion flow using a subframe burst gating (SBG) Raman spectroscopy. This unconventional laser diagnostic technique has promising ability to enhance accuracy of the quantitative scalar measurements in a point-wise single-shot fashion. In the presentation, we briefly describe an experimental methodology that generates transferable calibration standard for the routine implementation of the diagnostics in hydrocarbon flames. The diagnostic technology was applied to simultaneous measurements of temperature and chemical species in a swirl-stabilized turbulent flame with gaseous methane fuel at elevated pressure (17 atm). Statistical analyses of the space-/time-resolved thermochemical data provide insights into the nature of the mixing process and it impact on the subsequent combustion process in the model combustor.

Approximation of discrete-time LQG compensators for distributed systems with boundary input and unbounded measurement

NASA Technical Reports Server (NTRS)

Gibson, J. S.; Rosen, I. G.

1987-01-01

The approximation of optimal discrete-time linear quadratic Gaussian (LQG) compensators for distributed parameter control systems with boundary input and unbounded measurement is considered. The approach applies to a wide range of problems that can be formulated in a state space on which both the discrete-time input and output operators are continuous. Approximating compensators are obtained via application of the LQG theory and associated approximation results for infinite dimensional discrete-time control systems with bounded input and output. Numerical results for spline and modal based approximation schemes used to compute optimal compensators for a one dimensional heat equation with either Neumann or Dirichlet boundary control and pointwise measurement of temperature are presented and discussed.

Accurate finite difference methods for time-harmonic wave propagation

NASA Technical Reports Server (NTRS)

Harari, Isaac; Turkel, Eli

1994-01-01

Finite difference methods for solving problems of time-harmonic acoustics are developed and analyzed. Multidimensional inhomogeneous problems with variable, possibly discontinuous, coefficients are considered, accounting for the effects of employing nonuniform grids. A weighted-average representation is less sensitive to transition in wave resolution (due to variable wave numbers or nonuniform grids) than the standard pointwise representation. Further enhancement in method performance is obtained by basing the stencils on generalizations of Pade approximation, or generalized definitions of the derivative, reducing spurious dispersion, anisotropy and reflection, and by improving the representation of source terms. The resulting schemes have fourth-order accurate local truncation error on uniform grids and third order in the nonuniform case. Guidelines for discretization pertaining to grid orientation and resolution are presented.

Integrated Energy Solutions Research | Integrated Energy Solutions | NREL

Science.gov Websites

that spans the height and width of the wall they are facing. Decision Science and Informatics Enabling decision makers with rigorous, technology-neutral, data-backed decision support to maximize the impact of security in energy systems through analysis, decision support, advanced energy technology development, and

First-principles study on stability of transition metal solutes in aluminum by analyzing the underlying forces

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

Liu, Wei; Xu, Yichun; Li, Xiangyan

2015-05-07

Although there have been some investigations on behaviors of solutes in metals under strain, the underlying mechanism of how strain changes the stability of a solute is still unknown. To gain such knowledge, first-principles calculations are performed on substitution energy of transition metal solutes in fcc Al host under rhombohedral strain (RS). Our results show that under RS, substitution energy decreases linearly with the increase of outermost d radius r{sub d} of the solute due to Pauli repulsion. The screened Coulomb interaction increases or decreases the substitution energy of a solute on condition that its Pauling electronegativity scale ϕ{sub P}more » is less or greater than that of Al under RS. This paper verifies a linear relation of substitution energy change versus r{sub d} and ϕ{sub P} under RS, which might be instructive for composition design of long life alloys serving in high stress condition.« less

An Improved Green's Function for Ion Beam Transport

NASA Technical Reports Server (NTRS)

Tweed, J.; Wilson, J. W.; Tripathi, R. K.

2003-01-01

Ion beam transport theory allows testing of material transmission properties in the laboratory environment generated by particle accelerators. This is a necessary step in materials development and evaluation for space use. The approximations used in solving the Boltzmann transport equation for the space setting are often not sufficient for laboratory work and those issues are the main emphasis of the present work. In consequence, an analytic solution of the linear Boltzmann equation is pursued in the form of a Green's function allowing flexibility in application to a broad range of boundary value problems. It has been established that simple solutions can be found for the high charge and energy (HZE) by ignoring nuclear energy downshifts and dispersion. Such solutions were found to be supported by experimental evidence with HZE ion beams when multiple scattering was added. Lacking from the prior solutions were range and energy straggling and energy downshift with dispersion associated with nuclear events. Recently, we have found global solutions including these effects providing a broader class of HZE ion solutions.

EMERGING TECHNOLOGY BULLETIN: REMOVAL OF PHENOL FROM AQUEOUS SOLUTIONS USING HIGH ENERGY ELECTRON BEAM IRRADIATION

EPA Science Inventory

Irradiation of aqueous solutions with high-energy electrons results in the formation of the aqueous electron, hydrogen radical, H-, and the hydroxyl radical, OH-. These reactive transient species initiate chemical reactions capable of destroying organic compounds in aqueous solut...

Interaction-component analysis of the hydration and urea effects on cytochrome c

NASA Astrophysics Data System (ADS)

Yamamori, Yu; Ishizuka, Ryosuke; Karino, Yasuhito; Sakuraba, Shun; Matubayasi, Nobuyuki

2016-02-01

Energetics was analyzed for cytochrome c in pure-water solvent and in a urea-water mixed solvent to elucidate the solvation effect in the structural variation of the protein. The solvation free energy was computed through all-atom molecular dynamics simulation combined with the solution theory in the energy representation, and its correlations were examined over sets of protein structures against the electrostatic and van der Waals components in the average interaction energy of the protein with the solvent and the excluded-volume component in the solvation free energy. It was observed in pure-water solvent that the solvation free energy varies in parallel to the electrostatic component with minor roles played by the van der Waals and excluded-volume components. The effect of urea on protein structure was then investigated in terms of the free-energy change upon transfer of the protein solute from pure-water solvent to the urea-water mixed solvent. The decomposition of the transfer free energy into the contributions from urea and water showed that the urea contribution is partially canceled by the water contribution and governs the total free energy of transfer. When correlated against the change in the solute-solvent interaction energy upon transfer and the corresponding changes in the electrostatic, van der Waals, and excluded-volume components, the transfer free energy exhibited strong correlations with the total change in the solute-solvent energy and its van der Waals component. The solute-solvent energy was decomposed into the contributions from the protein backbone and side chain, furthermore, and neither of the contributions was seen to be decisive in the correlation to the transfer free energy.

Spinning solutions in general relativity with infinite central density

NASA Astrophysics Data System (ADS)

Flammer, P. D.

2018-05-01

This paper presents general relativistic numerical simulations of uniformly rotating polytropes. Equations are developed using MSQI coordinates, but taking a logarithm of the radial coordinate. The result is relatively simple elliptical differential equations. Due to the logarithmic scale, we can resolve solutions with near-singular mass distributions near their center, while the solution domain extends many orders of magnitude larger than the radius of the distribution (to connect with flat space-time). Rotating solutions are found with very high central energy densities for a range of adiabatic exponents. Analytically, assuming the pressure is proportional to the energy density (which is true for polytropes in the limit of large energy density), we determine the small radius behavior of the metric potentials and energy density. This small radius behavior agrees well with the small radius behavior of large central density numerical results, lending confidence to our numerical approach. We compare results with rotating solutions available in the literature, which show good agreement. We study the stability of spherical solutions: instability sets in at the first maximum in mass versus central energy density; this is also consistent with results in the literature, and further lends confidence to the numerical approach.

Solid/liquid interfacial free energies in binary systems

NASA Technical Reports Server (NTRS)

Nason, D.; Tiller, W. A.

1973-01-01

Description of a semiquantitative technique for predicting the segregation characteristics of smooth interfaces between binary solid and liquid solutions in terms of readily available thermodynamic parameters of the bulk solutions. A lattice-liquid interfacial model and a pair-bonded regular solution model are employed in the treatment with an accommodation for liquid interfacial entropy. The method is used to calculate the interfacial segregation and the free energy of segregation for solid-liquid interfaces between binary solutions for the (111) boundary of fcc crystals. The zone of compositional transition across the interface is shown to be on the order of a few atomic layers in width, being moderately narrower for ideal solutions. The free energy of the segregated interface depends primarily upon the solid composition and the heats of fusion of the component atoms, the composition difference of the solutions, and the difference of the heats of mixing of the solutions.

Assistance Focus: Asia/Pacific Region

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

The Clean Energy Solutions Center, an initiative of the Clean Energy Ministerial, helps countries throughout the world create policies and programs that advance the deployment of clean energy technologies. Through the Solutions Center's no-cost 'Ask an Expert' service, a team of international experts has delivered assistance to countries in all regions of the world, including nearly 30 countries in the Asia/Pacific region. This document highlights a few examples of the Solutions Center's work in the region.

Global, finite energy, weak solutions for the NLS with rough, time-dependent magnetic potentials

NASA Astrophysics Data System (ADS)

Antonelli, Paolo; Michelangeli, Alessandro; Scandone, Raffaele

2018-04-01

We prove the existence of weak solutions in the space of energy for a class of nonlinear Schrödinger equations in the presence of a external, rough, time-dependent magnetic potential. Under our assumptions, it is not possible to study the problem by means of usual arguments like resolvent techniques or Fourier integral operators, for example. We use a parabolic regularisation, and we solve the approximating Cauchy problem. This is achieved by obtaining suitable smoothing estimates for the dissipative evolution. The total mass and energy bounds allow to extend the solution globally in time. We then infer sufficient compactness properties in order to produce a global-in-time finite energy weak solution to our original problem.

Phosphorescence and Energy Transfer in Rigid Solutions.

ERIC Educational Resources Information Center

Enciso, E.; Cabello, A.

1980-01-01

Describes an experiment which illustrates the general aspects of intermolecular energy transfer between triplet states in rigid solutions of organic compounds solved in an ethanol-ether mixture. Measurements of quenching and energy transfer processes are made using the chemicals of benzophenone and naphthalene. (CS)

Hybrid Hydro Renewable Energy Storage Model

NASA Astrophysics Data System (ADS)

Dey, Asit Kr

2018-01-01

This paper aims at presenting wind & tidal turbine pumped-storage solutions for improving the energy efficiency and economic sustainability of renewable energy systems. Indicated a viable option to solve problems of energy production, as well as in the integration of intermittent renewable energies, providing system flexibility due to energy load’s fluctuation, as long as the storage of energy from intermittent sources. Sea water storage energy is one of the best and most efficient options in terms of renewable resources as an integrated solution allowing the improvement of the energy system elasticity and the global system efficiency.

Novel third-order Lovelock wormhole solutions

NASA Astrophysics Data System (ADS)

Mehdizadeh, Mohammad Reza; Lobo, Francisco S. N.

2016-06-01

In this work, we consider wormhole geometries in third-order Lovelock gravity and investigate the possibility that these solutions satisfy the energy conditions. In this framework, by applying a specific equation of state, we obtain exact wormhole solutions, and by imposing suitable values for the parameters of the theory, we find that these geometries satisfy the weak energy condition in the vicinity of the throat, due to the presence of higher-order curvature terms. Finally, we trace out a numerical analysis, by assuming a specific redshift function, and find asymptotically flat solutions that satisfy the weak energy condition throughout the spacetime.

Integrating PV in Distributed Grids: Solutions and Technologies Workshop |

Science.gov Websites

Energy Systems Integration Facility | NREL Integrating PV in Distributed Grids: Solutions and Technologies Workshop Integrating PV in Distributed Grids: Solutions and Technologies Workshop In October 2015 (PV) onto the grid. The workshop was held at the Energy Systems Integration Facility. Presenters from

77 FR 68752 - Notice of Intent To Grant Exclusive License Between National Energy Technology Laboratory and...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-11-16

... Technology Laboratory and Corrosion Solutions AGENCY: National Energy Technology Laboratory, Department of... diffusion coating to a metallic alloy,'' to Corrosion Solutions having its principal place of business in... for filing written objections. Corrosion Solutions, a new small business, has applied for an exclusive...

Verification of fluid-structure-interaction algorithms through the method of manufactured solutions for actuator-line applications

NASA Astrophysics Data System (ADS)

Vijayakumar, Ganesh; Sprague, Michael

2017-11-01

Demonstrating expected convergence rates with spatial- and temporal-grid refinement is the ``gold standard'' of code and algorithm verification. However, the lack of analytical solutions and generating manufactured solutions presents challenges for verifying codes for complex systems. The application of the method of manufactured solutions (MMS) for verification for coupled multi-physics phenomena like fluid-structure interaction (FSI) has only seen recent investigation. While many FSI algorithms for aeroelastic phenomena have focused on boundary-resolved CFD simulations, the actuator-line representation of the structure is widely used for FSI simulations in wind-energy research. In this work, we demonstrate the verification of an FSI algorithm using MMS for actuator-line CFD simulations with a simplified structural model. We use a manufactured solution for the fluid velocity field and the displacement of the SMD system. We demonstrate the convergence of both the fluid and structural solver to second-order accuracy with grid and time-step refinement. This work was funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Wind Energy Technologies Office, under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory.

Transforming Power Systems; 21st Century Power Partnership

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

None

2015-05-20

The 21st Century Power Partnership - a multilateral effort of the Clean Energy Ministerial - serves as a platform for public-private collaboration to advance integrated solutions for the large-scale deployment of renewable energy in combination with deep energy ef?ciency and smart grid solutions.

Energy, momentum, and angular momentum of sound pulses.

PubMed

Lekner, John

2017-12-01

Pulse solutions of the wave equation can be expressed as superpositions of scalar monochromatic beam wavefunctions (solutions of the Helmholtz equation). This formulation leads to causal (unidirectional) propagation, in contrast to all currently known closed-form solutions of the wave equation. Application is made to the evaluation of the energy, momentum, and angular momentum of acoustic pulses, as integrals over the beam and pulse weight functions. Equivalence is established between integration over space of the energy, momentum, and angular momentum densities, and integration over the wavevector weight function. The inequality linking the total energy and the total momentum is made explicit in terms of the weight function formulation. It is shown that a general pulse can be viewed as a superposition of phonons, each with energy ℏck, z component of momentum ℏq, and z component of angular momentum ℏm. A closed-form solution of the wave equation is found, which is localized and causal, and its energy and momentum are evaluated explicitly.

Critical Role of Surface Energy in Guiding Crystallization of Solution-Coated Conjugated Polymer Thin Films

DOE PAGES

Zhang, Fengjiao; Mohammadi, Erfan; Luo, Xuyi; ...

2017-10-02

It is well-known that substrate surface properties have a profound impact on morphology of thin films solution coated atop and the resulting solid-state properties. However, design rules for guiding the substrate selection have not yet been established. Such design rules are particularly important for solution coated semiconducting polymers, as the substratedirected thin film morphology can impact charge transport properties by orders of magnitude. We hypothesize that substrate surface energies dictate the thin film morphology by modulating the free energy barrier to heterogeneous nucleation. To test this hypothesis, we systematically vary the substrate surface energy via surface functionalization techniques. We performmore » in-depth morphology and device characterizations to establish the relationship between substrate surface energy, thin film morphology and charge transport properties, employing a donor-accepter (D-A) conjugated polymer. Here, we find that decreasing the substrate surface energy progressively increases thin film crystallinity, degree of molecular ordering and extent of domain alignment. Notably, the enhanced morphology on the lowest surface energy substrate lead to a 10-fold increase in the charge carrier mobility. We further develop a free energy model relating the substrate surface energy to the penalty of heterogeneous nucleation from solution in the thin film geometry. The model correctly predicts the experimental trend, thereby validating our hypothesis. This work is a significant step towards establishing design rules and understanding the critical role of substrates in determining morphology of solution coated thin films.« less

Critical Role of Surface Energy in Guiding Crystallization of Solution-Coated Conjugated Polymer Thin Films

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

Zhang, Fengjiao; Mohammadi, Erfan; Luo, Xuyi

It is well-known that substrate surface properties have a profound impact on morphology of thin films solution coated atop and the resulting solid-state properties. However, design rules for guiding the substrate selection have not yet been established. Such design rules are particularly important for solution coated semiconducting polymers, as the substratedirected thin film morphology can impact charge transport properties by orders of magnitude. We hypothesize that substrate surface energies dictate the thin film morphology by modulating the free energy barrier to heterogeneous nucleation. To test this hypothesis, we systematically vary the substrate surface energy via surface functionalization techniques. We performmore » in-depth morphology and device characterizations to establish the relationship between substrate surface energy, thin film morphology and charge transport properties, employing a donor-accepter (D-A) conjugated polymer. Here, we find that decreasing the substrate surface energy progressively increases thin film crystallinity, degree of molecular ordering and extent of domain alignment. Notably, the enhanced morphology on the lowest surface energy substrate lead to a 10-fold increase in the charge carrier mobility. We further develop a free energy model relating the substrate surface energy to the penalty of heterogeneous nucleation from solution in the thin film geometry. The model correctly predicts the experimental trend, thereby validating our hypothesis. This work is a significant step towards establishing design rules and understanding the critical role of substrates in determining morphology of solution coated thin films.« less

Quasimonochromatic exact solutions to Maxwell's equations with finite total energy and arbitrary frequencies in the vacuum.

PubMed

Ma, Xiaolu; Thompson, Richard S

2017-12-01

We analyze a family of exact finite energy solutions to Maxwell's equations. These solutions are a subset of the modified-power-spectrum solutions found by Ziolkowski [Phys. Rev. A 39, 2005 (1989)10.1103/PhysRevA.39.2005]. There are three characteristic parameters in the solutions: q_{1},q_{2}, and k_{0}. q_{1} and q_{2} are related to the frequency bandwidth of the solution. In the parameter space of k_{0}q_{1}≫1 and k_{0}q_{2}≫1, they represent quasimonochromatic continuous wave fields with the main angular frequency k_{0}c and energy localized in the transverse directions. Under the restriction of q_{1}≪q_{2}, the beam propagates mainly in the +z direction with velocity c and limited diffraction.

Global, decaying solutions of a focusing energy-critical heat equation in R4

NASA Astrophysics Data System (ADS)

Gustafson, Stephen; Roxanas, Dimitrios

2018-05-01

We study solutions of the focusing energy-critical nonlinear heat equation ut = Δu - | u|2 u in R4. We show that solutions emanating from initial data with energy and H˙1-norm below those of the stationary solution W are global and decay to zero, via the "concentration-compactness plus rigidity" strategy of Kenig-Merle [33,34]. First, global such solutions are shown to dissipate to zero, using a refinement of the small data theory and the L2-dissipation relation. Finite-time blow-up is then ruled out using the backwards-uniqueness of Escauriaza-Seregin-Sverak [17,18] in an argument similar to that of Kenig-Koch [32] for the Navier-Stokes equations.

Solution synthesis of metal oxides for electrochemical energy storage applications.

PubMed

Xia, Xinhui; Zhang, Yongqi; Chao, Dongliang; Guan, Cao; Zhang, Yijun; Li, Lu; Ge, Xiang; Bacho, Ignacio Mínguez; Tu, Jiangping; Fan, Hong Jin

2014-05-21

This article provides an overview of solution-based methods for the controllable synthesis of metal oxides and their applications for electrochemical energy storage. Typical solution synthesis strategies are summarized and the detailed chemical reactions are elaborated for several common nanostructured transition metal oxides and their composites. The merits and demerits of these synthesis methods and some important considerations are discussed in association with their electrochemical performance. We also propose the basic guideline for designing advanced nanostructure electrode materials, and the future research trend in the development of high power and energy density electrochemical energy storage devices.

Global low-energy weak solution and large-time behavior for the compressible flow of liquid crystals

NASA Astrophysics Data System (ADS)

Wu, Guochun; Tan, Zhong

2018-06-01

In this paper, we consider the weak solution of the simplified Ericksen-Leslie system modeling compressible nematic liquid crystal flows in R3. When the initial data are of small energy and initial density is positive and essentially bounded, we prove the existence of a global weak solution in R3. The large-time behavior of a global weak solution is also established.

Solute rotational dynamics at the water liquid/vapor interface.

PubMed

Benjamin, Ilan

2007-11-28

The rotational dynamics of a number of diatomic molecules adsorbed at different locations at the interface between water and its own vapors are studied using classical molecular dynamics computer simulations. Both equilibrium orientational and energy correlations and nonequilibrium orientational and energy relaxation correlations are calculated. By varying the dipole moment of the molecule and its location, and by comparing the results with those in bulk water, the effects of dielectric and mechanical frictions on reorientation dynamics and on rotational energy relaxation can be studied. It is shown that for nonpolar and weekly polar solutes, the equilibrium orientational relaxation is much slower in the bulk than at the interface. As the solute becomes more polar, the rotation slows down and the surface and bulk dynamics become similar. The energy relaxation (both equilibrium and nonequilibrium) has the opposite trend with the solute dipole (larger dipoles relax faster), but here again the bulk and surface results converge as the solute dipole is increased. It is shown that these behaviors correlate with the peak value of the solvent-solute radial distribution function, which demonstrates the importance of the first hydration shell structure in determining the rotational dynamics and dependence of these dynamics on the solute dipole and location.

Optimizing energy growth as a tool for finding exact coherent structures

NASA Astrophysics Data System (ADS)

Olvera, D.; Kerswell, R. R.

2017-08-01

We discuss how searching for finite-amplitude disturbances of a given energy that maximize their subsequent energy growth after a certain later time T can be used to probe the phase space around a reference state and ultimately to find other nearby solutions. The procedure relies on the fact that of all the initial disturbances on a constant-energy hypersphere, the optimization procedure will naturally select the one that lies closest to the stable manifold of a nearby solution in phase space if T is large enough. Then, when in its subsequent evolution the optimal disturbance transiently approaches the new solution, a flow state at this point can be used as an initial guess to converge the solution to machine precision. We illustrate this approach in plane Couette flow by rediscovering the spanwise-localized "snake" solutions of Schneider et al. [Phys. Rev. Lett. 104, 104501 (2010), 10.1103/PhysRevLett.104.104501], probing phase space at very low Reynolds numbers (less than 127.7 ) where the constant-shear solution is believed to be the global attractor and examining how the edge between laminar and turbulent flow evolves when stable stratification eliminates the turbulence. We also show that the steady snake solution smoothly delocalizes as unstable stratification is gradually turned on until it connects (via an intermediary global three-dimensional solution) to two-dimensional Rayleigh-Bénard roll solutions.

Regional issues in energy development: a dialogue of east and west

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

Leman, C.K.

1981-01-01

Topics presented at the symposium include: comparing Canadian and US regional energy conflicts, beyond greed and envy; summary of energy impacts on resource-rich and resource-poor regions; equity and efficiency in regional energy policy; technical solutions to political problems; political solutions to political problems; and a summary, pulling apart or getting together, an assessment of the dialogue. (GHT)

NREL, LiquidCool Solutions Partner on Energy-Efficient Cooling for

Science.gov Websites

denser and generate more heat. Liquid cooling, including the LiquidCool Solutions technology, offers a more energy-efficient solution that also allows for effective reuse of the heat rejected by the water, depending on the coolant temperature and heat exchanger specifications. These water temperatures

An improved Green's function for ion beam transport

NASA Technical Reports Server (NTRS)

Tweed, J.; Wilson, J. W.; Tripathi, R. K.

2004-01-01

Ion beam transport theory allows testing of material transmission properties in the laboratory environment generated by particle accelerators. This is a necessary step in materials development and evaluation for space use. The approximations used in solving the Boltzmann transport equation for the space setting are often not sufficient for laboratory work and those issues are the main emphasis of the present work. In consequence, an analytic solution of the linear Boltzmann equation is pursued in the form of a Green's function allowing flexibility in application to a broad range of boundary value problems. It has been established that simple solutions can be found for high charge and energy (HZE) ions by ignoring nuclear energy downshifts and dispersion. Such solutions were found to be supported by experimental evidence with HZE ion beams when multiple scattering was added. Lacking from the prior solutions were range and energy straggling and energy downshift with dispersion associated with nuclear events. Recently, we have found global solutions including these effects providing a broader class of HZE ion solutions. c2004 COSPAR. Published by Elsevier Ltd. All rights reserved.

The importance of excluded solvent volume effects in computing hydration free energies.

PubMed

Yang, Pei-Kun; Lim, Carmay

2008-11-27

Continuum dielectric methods such as the Born equation have been widely used to compute the electrostatic component of the solvation free energy, DeltaG(solv)(elec), because they do not need to include solvent molecules explicitly and are thus far less costly compared to molecular simulations. All of these methods can be derived from Gauss Law of Maxwell's equations, which yields an analytical solution for the solvation free energy, DeltaG(Born), when the solute is spherical. However, in Maxwell's equations, the solvent is assumed to be a structureless continuum, whereas in reality, the near-solute solvent molecules are highly structured unlike far-solute bulk solvent. Since we have recently reformulated Gauss Law of Maxwell's equations to incorporate the near-solute solvent structure by considering excluded solvent volume effects, we have used it in this work to derive an analytical solution for the hydration free energy of an ion. In contrast to continuum solvent models, which assume that the normalized induced solvent electric dipole density P(n) is constant, P(n) mimics that observed from simulations. The analytical formula for the ionic hydration free energy shows that the Born radius, which has been used as an adjustable parameter to fit experimental hydration free energies, is no longer ill defined but is related to the radius and polarizability of the water molecule, the hydration number, and the first peak position of the solute-solvent radial distribution function. The resulting DeltaG(solv)(elec) values are shown to be close to the respective experimental numbers.

Fluid transition layer between rigid solute and liquid solvent: is there depletion or enrichment?

PubMed

Djikaev, Yuri S; Ruckenstein, Eli

2016-03-21

The fluid layer between solute and liquid solvent is studied by combining the density functional theory with the probabilistic hydrogen bond model. This combination allows one to obtain the equilibrium distribution of fluid molecules, taking into account the hydrogen bond contribution to the external potential whereto they are subjected near the solute. One can find the effective width of the fluid solvent-solute transition layer and fluid average density in that layer, and determine their dependence on temperature, solvent-solute affinity, vicinal hydrogen bond (hb) energy alteration ratio, and solute radius. Numerical calculations are performed for the solvation of a plate and spherical solutes of four different radii in two model solvents (associated liquid and non-associated one) in the temperature range from 293 K to 333 K for various solvent-solute affinities and hydrogen bond energy alteration ratios. The predictions of our model for the effective width and average density of the transition layer are consistent with experiments and simulations. The small-to-large crossover lengthscale for hydrophobic hydration is expected to be about 3-5 nm. Remarkably, characterizing the transition layer with the average density, one can observe that for small hydrophobes, the transition layer becomes enriched with rather than depleted of fluid when the solvent-solute affinity and hb-energy alteration ratio become large enough. The boundary values of solvent-solute affinity and hb-energy alteration ratio, needed for the "depletion-to-enrichment" crossover (in the smoothed density sense), are predicted to decrease with increasing temperature.

Servicios del Centro de Soluciones Para la Energia Limpia (Spanish Translation)

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

This is a Spanish translation of the Clean Energy Solutions Center fact sheet. The Solutions Center offers no-cost expert policy assistance, webinars and training forums, clean energy policy reports, data, and tools provided in partnership with more than 35 leading international and regional clean energy organizations.

Comparison of Energy and Nutrient Contents of Commercial and Noncommercial Enteral Nutrition Solutions

PubMed Central

Jolfaie, Nahid Ramezani; Rouhani, Mohammad Hossein; Mirlohi, Maryam; Babashahi, Mina; Abbasi, Saeid; Adibi, Peiman; Esmaillzadeh, Ahmad; Azadbakht, Leila

2017-01-01

Background: Nutritional support plays a major role in the management of critically ill patients. This study aimed to compare the nutritional quality of enteral nutrition solutions (noncommercial vs. commercial) and the amount of energy and nutrients delivered and required in patients receiving these solutions. Materials and Methods: This cross-sectional study was conducted among 270 enterally fed patients. Demographic and clinical data in addition to values of nutritional needs and intakes were collected. Moreover, enteral nutrition solutions were analyzed in a food laboratory. Results: There were 150 patients who fed noncommercial enteral nutrition solutions (NCENS) and 120 patients who fed commercial enteral nutrition solutions (CENSs). Although energy and nutrients contents in CENSs were more than in NCENSs, these differences regarding energy, protein, carbohydrates, phosphorus, and calcium were not statistically significant. The values of energy and macronutrients delivered in patients who fed CENSs were higher (P < 0.001). Energy, carbohydrate, and fat required in patients receiving CENSs were provided, but protein intake was less than the required amount. In patients who fed NCENSs, only the values of fat requirement and intake were not significantly different, but other nutrition delivered was less than required amounts (P < 0.001). CENSs provided the nutritional needs of higher numbers of patients (P < 0.001). In patients receiving CENSs, nutrient adequacy ratio and also mean adequacy ratio were significantly higher than the other group (P < 0.001). Conclusion: CENSs contain more energy and nutrients compared with NCENSs. They are more effective to meet the nutritional requirements of entirely fed patients. PMID:29142894

Building Student Awareness of Societal Decision-Making Challenges about Energy through the Study of Earth System Data and Innovations in Energy-Related Materials Research

NASA Astrophysics Data System (ADS)

Zalles, D. R.; Acker, J. G.; Berding, M.

2014-12-01

Energy literacy requires knowledge about the trade-offs inherent in energy alternatives, about how humans use energy and have choices in how much energy to use, and about what changes to the Earth system are occurring from energy uses. It also requires collaborative decision-making skills coupled with awareness about what values we bring to the table as we negotiate solutions that serve both personal needs and the common good. Coming up with a notion of the common good requires delineating how environmental crises occurring in other parts of the world compare to our own. We also need to understand criteria for judging what might be viable solutions. This presentation describes work that SRI International is carrying out to meet these awareness-building needs. SRI educational researchers created a curriculum that immerses students in studying regional climate change data about California in comparison to global climate change. Students ponder solution energy-related strategies and impact analyses. The curriculum will be described, as will a collaboration between SRI educational researchers and materials scientists. The scientists are designing and testing technologies for producing biofuels and solar power, and for sequestering carbon from coal fired power plants. As they apply principles of science and engineering to test materials intended to meet these energy challenges, they understand that even if the tests prove successful, if there is not economic feasibility or environmental advantage, the technology may not stand as a viable solution. This educator-scientist team is using the Essential Energy Principles and Next Generation Science Standards to articulate milestones along a trajectory of energy learning. The trajectory starts with simple understandings of what energy is and what constitute our energy challenges. It ends with more the types of more sophisticated understandings needed for designing and testing energy technology solutions.

A new relativistic stellar model with anisotropic fluid in Karmarkar space-time

NASA Astrophysics Data System (ADS)

Singh, Ksh. Newton; Pant, Neeraj; Troconis, O.

2017-02-01

We are presenting a new class of well-behaved solutions in embedding class-I. We proceed our calculations by assuming a new type of grr metric potential and solved for the other metric gtt using Karmarkar condition. The necessary condition that any solutions of Einstein's field equations to be class-I is to satisfy Karmarkar condition and sufficient condition is to satisfy Pandey-Sharma condition i.e. R2323 ≠ 0. The solution also satisfies strong energy condition, null energy condition, dominant energy condition and weak energy condition. The obtained compactness parameter is within Buchdahl limit i.e. 2 M / R ≤ 8 / 9. The solution also satisfies the causality condition and can represent stable stellar fluid system as the adiabatic index Γ > 4 / 3 and the stability factor holds - 1 ≤ vt2- vr2 ≤ 0 good. Finally, we have tuned our solution for two compact stars PSR J1614-2230 and 4U1608-52 which are well-behaved in all respects.

Bernstein-Greene-Kruskal Modes in a Three-Dimensional Plasma

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

Ng, C.S.; Bhattacharjee, A.

2005-12-09

Bernstein-Greene-Kruskal modes in a three-dimensional (3D) unmagnetized plasma are constructed. It is shown that 3D solutions that depend only on energy do not exist. However, 3D solutions that depend on energy and additional constants of motion (such as angular momentum) do exist. Exact analytical as well as numerical solutions are constructed assuming spherical symmetry, and their properties are contrasted with those of 1D solutions. Possible extensions to solutions with cylindrical symmetry with or without a finite magnetic guide field are discussed.

Hermite WENO limiting for multi-moment finite-volume methods using the ADER-DT time discretization for 1-D systems of conservation laws

DOE PAGES

Norman, Matthew R.

2014-11-24

New Hermite Weighted Essentially Non-Oscillatory (HWENO) interpolants are developed and investigated within the Multi-Moment Finite-Volume (MMFV) formulation using the ADER-DT time discretization. Whereas traditional WENO methods interpolate pointwise, function-based WENO methods explicitly form a non-oscillatory, high-order polynomial over the cell in question. This study chooses a function-based approach and details how fast convergence to optimal weights for smooth flow is ensured. Methods of sixth-, eighth-, and tenth-order accuracy are developed. We compare these against traditional single-moment WENO methods of fifth-, seventh-, ninth-, and eleventh-order accuracy to compare against more familiar methods from literature. The new HWENO methods improve upon existingmore » HWENO methods (1) by giving a better resolution of unreinforced contact discontinuities and (2) by only needing a single HWENO polynomial to update both the cell mean value and cell mean derivative. Test cases to validate and assess these methods include 1-D linear transport, the 1-D inviscid Burger's equation, and the 1-D inviscid Euler equations. Smooth and non-smooth flows are used for evaluation. These HWENO methods performed better than comparable literature-standard WENO methods for all regimes of discontinuity and smoothness in all tests herein. They exhibit improved optimal accuracy due to the use of derivatives, and they collapse to solutions similar to typical WENO methods when limiting is required. The study concludes that the new HWENO methods are robust and effective when used in the ADER-DT MMFV framework. Finally, these results are intended to demonstrate capability rather than exhaust all possible implementations.« less

Deconvolution of post-adaptive optics images of faint circumstellar environments by means of the inexact Bregman procedure

NASA Astrophysics Data System (ADS)

Benfenati, A.; La Camera, A.; Carbillet, M.

2016-02-01

Aims: High-dynamic range images of astrophysical objects present some difficulties in their restoration because of the presence of very bright point-wise sources surrounded by faint and smooth structures. We propose a method that enables the restoration of this kind of images by taking these kinds of sources into account and, at the same time, improving the contrast enhancement in the final image. Moreover, the proposed approach can help to detect the position of the bright sources. Methods: The classical variational scheme in the presence of Poisson noise aims to find the minimum of a functional compound of the generalized Kullback-Leibler function and a regularization functional: the latter function is employed to preserve some characteristic in the restored image. The inexact Bregman procedure substitutes the regularization function with its inexact Bregman distance. This proposed scheme allows us to take under control the level of inexactness arising in the computed solution and permits us to employ an overestimation of the regularization parameter (which balances the trade-off between the Kullback-Leibler and the Bregman distance). This aspect is fundamental, since the estimation of this kind of parameter is very difficult in the presence of Poisson noise. Results: The inexact Bregman procedure is tested on a bright unresolved binary star with a faint circumstellar environment. When the sources' position is exactly known, this scheme provides us with very satisfactory results. In case of inexact knowledge of the sources' position, it can in addition give some useful information on the true positions. Finally, the inexact Bregman scheme can be also used when information about the binary star's position concerns a connected region instead of isolated pixels.

Effect of the lithospheric thermal state on the Moho interface: A case study in South America

NASA Astrophysics Data System (ADS)

Bagherbandi, Mohammad; Bai, Yongliang; Sjöberg, Lars E.; Tenzer, Robert; Abrehdary, Majid; Miranda, Silvia; Alcacer Sanchez, Juan M.

2017-07-01

Gravimetric methods applied for Moho recovery in areas with sparse and irregular distribution of seismic data often assume only a constant crustal density. Results of latest studies, however, indicate that corrections for crustal density heterogeneities could improve the gravimetric result, especially in regions with a complex geologic/tectonic structure. Moreover, the isostatic mass balance reflects also the density structure within the lithosphere. The gravimetric methods should therefore incorporate an additional correction for the lithospheric mantle as well as deeper mantle density heterogeneities. Following this principle, we solve the Vening Meinesz-Moritz (VMM) inverse problem of isostasy constrained by seismic data to determine the Moho depth of the South American tectonic plate including surrounding oceans, while taking into consideration the crustal and mantle density heterogeneities. Our numerical result confirms that contribution of sediments significantly modifies the estimation of the Moho geometry especially along the continental margins with large sediment deposits. To account for the mantle density heterogeneities we develop and apply a method in order to correct the Moho geometry for the contribution of the lithospheric thermal state (i.e., the lithospheric thermal-pressure correction). In addition, the misfit between the isostatic and seismic Moho models, attributed mainly to deep mantle density heterogeneities and other geophysical phenomena, is corrected for by applying the non-isostatic correction. The results reveal that the application of the lithospheric thermal-pressure correction improves the RMS fit of the VMM gravimetric Moho solution to the CRUST1.0 (improves ∼ 1.9 km) and GEMMA (∼1.1 km) models and the point-wise seismic data (∼0.7 km) in South America.

A lithium ion battery using an aqueous electrolyte solution

PubMed Central

Chang, Zheng; Li, Chunyang; Wang, Yanfang; Chen, Bingwei; Fu, Lijun; Zhu, Yusong; Zhang, Lixin; Wu, Yuping; Huang, Wei

2016-01-01

Energy and environmental pollution have become the two major problems in today’s society. The development of green energy storage devices with good safety, high reliability, high energy density and low cost are urgently demanded. Here we report on a lithium ion battery using an aqueous electrolyte solution. It is built up by using graphite coated with gel polymer membrane and LISICON as the negative electrode, and LiFePO4 in aqueous solution as the positive electrode. Its average discharge voltage is up to 3.1 V and energy density based on the two electrode materials is 258 Wh kg−1. It will be a promising energy storage system with good safety and efficient cooling effects. PMID:27328707

A Generalized Deduction of the Ideal-Solution Model

ERIC Educational Resources Information Center

Leo, Teresa J.; Perez-del-Notario, Pedro; Raso, Miguel A.

2006-01-01

A new general procedure for deriving the Gibbs energy of mixing is developed through general thermodynamic considerations, and the ideal-solution model is obtained as a special particular case of the general one. The deduction of the Gibbs energy of mixing for the ideal-solution model is a rational one and viewed suitable for advanced students who…

NREL Incubator Alliance Helps Entrepreneurs Build Clean Energy Solutions

Science.gov Websites

Incubator Alliance Helps Entrepreneurs Build Clean Energy Solutions For more information contact alliance. "We can do that by helping companies succeed." The incubators' objective is to build

Thermodynamic analysis of energy density in pressure retarded osmosis: The impact of solution volumes and costs

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

Reimund, Kevin K.; McCutcheon, Jeffrey R.; Wilson, Aaron D.

A general method was developed for estimating the volumetric energy efficiency of pressure retarded osmosis via pressure-volume analysis of a membrane process. The resulting model requires only the osmotic pressure, π, and mass fraction, w, of water in the concentrated and dilute feed solutions to estimate the maximum achievable specific energy density, uu, as a function of operating pressure. The model is independent of any membrane or module properties. This method utilizes equilibrium analysis to specify the volumetric mixing fraction of concentrated and dilute solution as a function of operating pressure, and provides results for the total volumetric energy densitymore » of similar order to more complex models for the mixing of seawater and riverwater. Within the framework of this analysis, the total volumetric energy density is maximized, for an idealized case, when the operating pressure is π/(1+√w⁻¹), which is lower than the maximum power density operating pressure, Δπ/2, derived elsewhere, and is a function of the solute osmotic pressure at a given mass fraction. It was also found that a minimum 1.45 kmol of ideal solute is required to produce 1 kWh of energy while a system operating at “maximum power density operating pressure” requires at least 2.9 kmol. Utilizing this methodology, it is possible to examine the effects of volumetric solution cost, operation of a module at various pressure, and operation of a constant pressure module with various feed.« less

Smart energy management system

NASA Astrophysics Data System (ADS)

Desai, Aniruddha; Singh, Jugdutt

2010-04-01

Peak and average energy usage in domestic and industrial environments is growing rapidly and absence of detailed energy consumption metrics is making systematic reduction of energy usage very difficult. Smart energy management system aims at providing a cost-effective solution for managing soaring energy consumption and its impact on green house gas emissions and climate change. The solution is based on seamless integration of existing wired and wireless communication technologies combined with smart context-aware software which offers a complete solution for automation of energy measurement and device control. The persuasive software presents users with easy-to-assimilate visual cues identifying problem areas and time periods and encourages a behavioural change to conserve energy. The system allows analysis of real-time/statistical consumption data with the ability to drill down into detailed analysis of power consumption, CO2 emissions and cost. The system generates intelligent projections and suggests potential methods (e.g. reducing standby, tuning heating/cooling temperature, etc.) of reducing energy consumption. The user interface is accessible using web enabled devices such as PDAs, PCs, etc. or using SMS, email, and instant messaging. Successful real-world trial of the system has demonstrated the potential to save 20 to 30% energy consumption on an average. Low cost of deployment and the ability to easily manage consumption from various web enabled devices offers gives this system a high penetration and impact capability offering a sustainable solution to act on climate change today.

False Discovery Control in Large-Scale Spatial Multiple Testing

PubMed Central

Sun, Wenguang; Reich, Brian J.; Cai, T. Tony; Guindani, Michele; Schwartzman, Armin

2014-01-01

Summary This article develops a unified theoretical and computational framework for false discovery control in multiple testing of spatial signals. We consider both point-wise and cluster-wise spatial analyses, and derive oracle procedures which optimally control the false discovery rate, false discovery exceedance and false cluster rate, respectively. A data-driven finite approximation strategy is developed to mimic the oracle procedures on a continuous spatial domain. Our multiple testing procedures are asymptotically valid and can be effectively implemented using Bayesian computational algorithms for analysis of large spatial data sets. Numerical results show that the proposed procedures lead to more accurate error control and better power performance than conventional methods. We demonstrate our methods for analyzing the time trends in tropospheric ozone in eastern US. PMID:25642138

A criterion for delimiting active periods within turbulent flows

NASA Astrophysics Data System (ADS)

Keylock, C. J.

2008-06-01

Delimiting effectively the extent of the major motions in atmospheric, tidal and fluvial turbulent flows is an important task for studies of mixing and particle transport. The most common method for this (quadrant analysis) is closely linked to the turbulent stresses but subdivides active periods in the flow into separate events. A method based on the pointwise Hölder characteristics of the velocity data is introduced in this paper and applied to extract the whole duration of the active periods, within which turbulence intensities and stresses are high for some of the time. The cross-correlation structure of the Hölder series permits a simple threshold to be adopted. The technique is tested on data from a turbulent wake in a wind tunnel and flow over a forest canopy.

Utilization of curve offsets in additive manufacturing

NASA Astrophysics Data System (ADS)

Haseltalab, Vahid; Yaman, Ulas; Dolen, Melik

2018-05-01

Curve offsets are utilized in different fields of engineering and science. Additive manufacturing, which lately becomes an explicit requirement in manufacturing industry, utilizes curve offsets widely. One of the necessities of offsetting is for scaling which is required if there is shrinkage after the fabrication or if the surface quality of the resulting part is unacceptable. Therefore, some post-processing is indispensable. But the major application of curve offsets in additive manufacturing processes is for generating head trajectories. In a point-wise AM process, a correct tool-path in each layer can reduce lots of costs and increase the surface quality of the fabricated parts. In this study, different curve offset generation algorithms are analyzed to show their capabilities and disadvantages through some test cases and improvements on their drawbacks are suggested.

New experimental results in atlas-based brain morphometry

NASA Astrophysics Data System (ADS)

Gee, James C.; Fabella, Brian A.; Fernandes, Siddharth E.; Turetsky, Bruce I.; Gur, Ruben C.; Gur, Raquel E.

1999-05-01

In a previous meeting, we described a computational approach to MRI morphometry, in which a spatial warp mapping a reference or atlas image into anatomic alignment with the subject is first inferred. Shape differences with respect to the atlas are then studied by calculating the pointwise Jacobian determinant for the warp, which provides a measure of the change in differential volume about a point in the reference as it transforms to its corresponding position in the subject. In this paper, the method is used to analyze sex differences in the shape and size of the corpus callosum in an ongoing study of a large population of normal controls. The preliminary results of the current analysis support findings in the literature that have observed the splenium to be larger in females than in males.

Inverse constraints for emission fluxes of atmospheric tracers estimated from concentration measurements and Lagrangian transport

NASA Astrophysics Data System (ADS)

Pisso, Ignacio; Patra, Prabir; Breivik, Knut

2015-04-01

Lagrangian transport models based on times series of Eulerian fields provide a computationally affordable way of achieving very high resolution for limited areas and time periods. This makes them especially suitable for the analysis of point-wise measurements of atmospheric tracers. We present an application illustrated with examples of greenhouse gases from anthropogenic emissions in urban areas and biogenic emissions in Japan and of pollutants in the Arctic. We asses the algorithmic complexity of the numerical implementation as well as the use of non-procedural techniques such as Object-Oriented programming. We discuss aspects related to the quantification of uncertainty from prior information in the presence of model error and limited number of observations. The case of non-linear constraints is explored using direct numerical optimisation methods.

Magnetic field generation by pointwise zero-helicity three-dimensional steady flow of an incompressible electrically conducting fluid

NASA Astrophysics Data System (ADS)

Rasskazov, Andrey; Chertovskih, Roman; Zheligovsky, Vladislav

2018-04-01

We introduce six families of three-dimensional space-periodic steady solenoidal flows, whose kinetic helicity density is zero at any point. Four families are analytically defined. Flows in four families have zero helicity spectrum. Sample flows from five families are used to demonstrate numerically that neither zero kinetic helicity density nor zero helicity spectrum prohibit generation of large-scale magnetic field by the two most prominent dynamo mechanisms: the magnetic α -effect and negative eddy diffusivity. Our computations also attest that such flows often generate small-scale field for sufficiently small magnetic molecular diffusivity. These findings indicate that kinetic helicity and helicity spectrum are not the quantities controlling the dynamo properties of a flow regardless of whether scale separation is present or not.

Predicting the Performance of Radiant Technologies in Attics: Reducing the Discrepancies Between Attic Specific and Whole-Building Energy Models

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

Merket, Noel D; DeGraw, Jason W; Lee, Edwin S

The use of radiant technology in attics aims to reduce the radiation component of heat transfer between the attic floor and roof decks, gables, and eaves. Recently, it has been shown that EnergyPlus underestimates the savings using radiant technologies in attic spaces. The aim of this study is to understand why EnergyPlus underestimates the performance of radiant technologies and provide a solution strategy that works within the current capabilities of EnergyPlus. The analysis uses three attic energy models as a baseline for comparison for EnergyPlus. Potential reasons for the discrepancies between the attic specific energy models and EnergyPlus are isolatedmore » and individually tested. A solution strategy is proposed using the Energy Management System (EMS) capabilities within EnergyPlus. This solution strategy produces similar results to the other attic specific energy models. This paper shows that the current capabilities of EnergyPlus are sufficient to simulate radiant technologies in attics. The methodology showcased in this paper serves as a guide for engineers and researchers who would like to predict the performance radiant technology in attics using the whole building energy software, EnergyPlus.« less

Solar Energy - Solution or Pipedream?

ERIC Educational Resources Information Center

Polk, Joyce

This series of lessons and class activities is designed for presentation in a sequence of nine class days. The collection is intended to provide the student in advanced science classes with awareness of the possibilities and limitations of solar energy as a potential solution to the energy crisis. Included are discussion of the following: (1)…

The Energy Smart Guide to Campus Cost Savings.

ERIC Educational Resources Information Center

Department of Energy, Washington, DC. Office of Energy Efficiency and Renewable Energy.

Rebuild America is a program of the U.S. Department of Energy that focuses on energy-savings solutions as community solutions. It works with K-12 schools, colleges and universities, state and local governments, public and multifamily housing, and commercial buildings. This guide focuses on colleges and universities. Each chapter spells out options…

Assistance Focus: Africa

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

The Clean Energy Solutions Center, an initiative of the Clean Energy Ministerial, helps countries throughout the world create policies and programs that advance the deployment of clean energy technologies. Through the Solutions Center's no-cost Ask an Expert service, a team of international experts has delivered assistance to countries in all regions of the world, including Africa.

Investigation of attractive and repulsive interactions associated with ketones in supercritical CO2, based on Raman spectroscopy and theoretical calculations.

PubMed

Kajiya, Daisuke; Saitow, Ken-ichi

2013-08-07

Carbonyl compounds are solutes that are highly soluble in supercritical CO2 (scCO2). Their solubility governs the efficiency of chemical reactions, and is significantly increased by changing a chromophore. To effectively use scCO2 as solvent, it is crucial to understand the high solubility of carbonyl compounds, the solvation structure, and the solute-solvent intermolecular interactions. We report Raman spectroscopic data, for three prototypical ketones dissolved in scCO2, and four theoretical analyses. The vibrational Raman spectra of the C=O stretching modes of ketones (acetone, acetophenone, and benzophenone) were measured in scCO2 along the reduced temperature Tr = T∕Tc = 1.02 isotherm as a function of the reduced density ρr = ρ∕ρc in the range 0.05-1.5. The peak frequencies of the C=O stretching modes shifted toward lower energies as the fluid density increased. The density dependence was analyzed by using perturbed hard-sphere theory, and the shift was decomposed into attractive and repulsive energy components. The attractive energy between the ketones and CO2 was up to nine times higher than the repulsive energy, and its magnitude increased in the following order: acetone < acetophenone < benzophenone. The Mulliken charges of the three solutes and CO2 molecules obtained by using quantum chemistry calculations described the order of the magnitude of the attractive energy and optimized the relative configuration between each solute and CO2. According to theoretical calculations for the dispersion energy, the dipole-induced-dipole interaction energy, and the frequency shift due to their interactions, the experimentally determined attractive energy differences in the three solutes were attributed to the dispersion energies that depended on a chromophore attached to the carbonyl groups. It was found that the major intermolecular interaction with the attractive shift varied from dipole-induced dipole to dispersion depending on the chromophore in the ketones in scCO2. As the common conclusion for the Raman spectral measurements and the four theoretical calculations, solute polarizability, modified by the chromophore, was at the core of the solute-solvent interactions of the ketones in scCO2.

Exact analytical solutions of continuity equation for electron beams precipitating in Coulomb collisions

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

Dobranskis, R. R.; Zharkova, V. V., E-mail: valentina.zharkova@northumbria.ac.uk

2014-06-10

The original continuity equation (CE) used for the interpretation of the power law energy spectra of beam electrons in flares was written and solved for an electron beam flux while ignoring an additional free term with an electron density. In order to remedy this omission, the original CE for electron flux, considering beam's energy losses in Coulomb collisions, was first differentiated by the two independent variables: depth and energy leading to partial differential equation for an electron beam density instead of flux with the additional free term. The analytical solution of this partial differential continuity equation (PDCE) is obtained bymore » using the method of characteristics. This solution is further used to derive analytical expressions for mean electron spectra for Coulomb collisions and to carry out numeric calculations of hard X-ray (HXR) photon spectra for beams with different parameters. The solutions revealed a significant departure of electron densities at lower energies from the original results derived from the CE for the flux obtained for Coulomb collisions. This departure is caused by the additional exponential term that appeared in the updated solutions for electron differential density leading to its faster decrease at lower energies (below 100 keV) with every precipitation depth similar to the results obtained with numerical Fokker-Planck solutions. The effects of these updated solutions for electron densities on mean electron spectra and HXR photon spectra are also discussed.« less

Supporting Effective Feed-in Tariff Development in Malaysia

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

Since 2011, Malaysia's overarching policy framework for clean energy development, the New Energy Policy, has led to significant deployment of renewable energy and energy efficiency. Building on the New Energy Policy, Malaysia mandated adoption of a renewable energy feed-in tariff (FiT) mechanism under the 2011 Renewable Energy Act. In 2013, Malaysia's Sustainable Energy Development Authority partnered with the Clean Energy Solutions Center and the Clean Energy Regulators Initiative (CERI), via the Ask an Expert service, to implement FiT policies and expand renewable energy development. Through collaboration between the government of Malaysia and the Clean Energy Solutions Center, concrete policy actionmore » was supported and implemented, building a strong framework to expand and catalyze clean energy development.« less

Mechanical energy flow models of rods and beams

NASA Technical Reports Server (NTRS)

Wohlever, J. C.; Bernhard, R. J.

1992-01-01

It has been proposed that the flow of mechanical energy through a structural/acoustic system may be modeled in a manner similar to that of flow of thermal energy/in a heat conduction problem. If this hypothesis is true, it would result in relatively efficient numerical models of structure-borne energy in large built-up structures. Fewer parameters are required to approximate the energy solution than are required to model the characteristic wave behavior of structural vibration by using traditional displacement formulations. The energy flow hypothesis is tested in this investigation for both longitudinal vibration in rods and transverse flexural vibrations of beams. The rod is shown to behave approximately according to the thermal energy flow analogy. However, the beam solutions behave significantly differently than predicted by the thermal analogy unless locally-space-averaged energy and power are considered. Several techniques for coupling dissimilar rods and beams are also discussed. Illustrations of the solution accuracy of the methods are included.

Solute atmospheres at dislocations

DOE PAGES

Hirth, John P.; Barnett, David M.; Hoagland, Richard G.

2017-06-01

In this study, a two-dimensional plane strain elastic solution is determined for the Cottrell solute atmosphere around an edge dislocation in an infinitely long cylinder of finite radius (the matrix), in which rows of solutes are represented by cylindrical rods with in-plane hydrostatic misfit (axial misfit is also considered). The periphery of the matrix is traction-free, thus introducing an image solute field which generates a solute-solute interaction energy that has not been considered previously. The relevant energy for the field of any distribution of solutes coexistent with a single edge dislocation along the (matrix) cylinder axis is determined, and coherencymore » effects are discussed and studied. Monte Carlo simulations accounting for all pertinent interactions over a range of temperatures are found to yield solute distributions different from classical results, namely, (1) Fermi-Dirac condensations at low temperatures at the free surface, (2) the majority of the atmosphere lying within an unexpectedly large non-linear interaction region near the dislocation core, and (3) temperature-dependent asymmetrical solute arrangements that promote bending. The solute distributions at intermediate temperatures show a 1/r dependence in agreement with previous linearized approximations. With a standard state of solute corresponding to a mean concentration, c 0, the relevant interaction energy expression presented in this work is valid when extended to large concentrations for which Henry's Law and Vegard's Law do not apply.« less

Solute atmospheres at dislocations

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

Hirth, John P.; Barnett, David M.; Hoagland, Richard G.

In this study, a two-dimensional plane strain elastic solution is determined for the Cottrell solute atmosphere around an edge dislocation in an infinitely long cylinder of finite radius (the matrix), in which rows of solutes are represented by cylindrical rods with in-plane hydrostatic misfit (axial misfit is also considered). The periphery of the matrix is traction-free, thus introducing an image solute field which generates a solute-solute interaction energy that has not been considered previously. The relevant energy for the field of any distribution of solutes coexistent with a single edge dislocation along the (matrix) cylinder axis is determined, and coherencymore » effects are discussed and studied. Monte Carlo simulations accounting for all pertinent interactions over a range of temperatures are found to yield solute distributions different from classical results, namely, (1) Fermi-Dirac condensations at low temperatures at the free surface, (2) the majority of the atmosphere lying within an unexpectedly large non-linear interaction region near the dislocation core, and (3) temperature-dependent asymmetrical solute arrangements that promote bending. The solute distributions at intermediate temperatures show a 1/r dependence in agreement with previous linearized approximations. With a standard state of solute corresponding to a mean concentration, c 0, the relevant interaction energy expression presented in this work is valid when extended to large concentrations for which Henry's Law and Vegard's Law do not apply.« less

Demonstration of the Energy Component of the Installation Master Plan Using the Net Zero Energy Planner Tool

DTIC Science & Technology

2015-10-07

solutions such as solar photovoltaics, solar thermal, wind energy, bio-mass ( wood chips, etc.), bio-gas, or synthetic gas are considered as part of the...Leonard Wood , MO, Fort Hunter Liggett, CA, Schofield Barracks, HI, and the Presidio of Monterey, CA. Energy planning may be conducted at varying levels...installation goals at the lowest cost. In- dustrial scale supply solutions such as solar photovoltaics, solar-thermal, wind energy, biomass ( wood chips

Free Energy and Equilibrium: The Basis of Change in G Degrees = -RT In K for Reactions in Solution.

ERIC Educational Resources Information Center

Barrow, Gordon M.

1983-01-01

Discusses the derivation of a thermodynamic relation. The relation is derived, for reactants in solution, from a treatment of the free energy of the reducing system as a function of the degree of advancement of the solution. Includes microcomputer figures/diagrams produced by programs developed to simulate this study. (JN)

Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.

PubMed

Zanith, Caroline C; Pliego, Josefredo R

2015-03-01

The continuum solvation models SMD and SM8 were developed using 2,346 solvation free energy values for 318 neutral molecules in 91 solvents as reference. However, no solvation data of neutral solutes in methanol was used in the parametrization, while only few solvation free energy values of solutes in dimethyl sulfoxide and acetonitrile were used. In this report, we have tested the performance of the models for these important solvents. Taking data from literature, we have generated solvation free energy, enthalpy and entropy values for 37 solutes in methanol, 21 solutes in dimethyl sulfoxide and 19 solutes in acetonitrile. Both SMD and SM8 models have presented a good performance in methanol and acetonitrile, with mean unsigned error equal or less than 0.66 and 0.55 kcal mol(-1) in methanol and acetonitrile, respectively. However, the correlation is worse in dimethyl sulfoxide, where the SMD and SM8 methods present mean unsigned error of 1.02 and 0.95 kcal mol(-1), respectively. Our results point out the SMx family of models need be improved for dimethyl sulfoxide solvent.

Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile

NASA Astrophysics Data System (ADS)

Zanith, Caroline C.; Pliego, Josefredo R.

2015-03-01

The continuum solvation models SMD and SM8 were developed using 2,346 solvation free energy values for 318 neutral molecules in 91 solvents as reference. However, no solvation data of neutral solutes in methanol was used in the parametrization, while only few solvation free energy values of solutes in dimethyl sulfoxide and acetonitrile were used. In this report, we have tested the performance of the models for these important solvents. Taking data from literature, we have generated solvation free energy, enthalpy and entropy values for 37 solutes in methanol, 21 solutes in dimethyl sulfoxide and 19 solutes in acetonitrile. Both SMD and SM8 models have presented a good performance in methanol and acetonitrile, with mean unsigned error equal or less than 0.66 and 0.55 kcal mol-1 in methanol and acetonitrile, respectively. However, the correlation is worse in dimethyl sulfoxide, where the SMD and SM8 methods present mean unsigned error of 1.02 and 0.95 kcal mol-1, respectively. Our results point out the SMx family of models need be improved for dimethyl sulfoxide solvent.

Dynamical black holes in low-energy string theory

NASA Astrophysics Data System (ADS)

Aniceto, Pedro; Rocha, Jorge V.

2017-05-01

We investigate time-dependent spherically symmetric solutions of the four-dimensional Einstein-Maxwell-axion-dilaton system, with the dilaton coupling that occurs in low-energy effective heterotic string theory. A class of dilaton-electrovacuum radiating solutions with a trivial axion, previously found by Güven and Yörük, is re-derived in a simpler manner and its causal structure is clarified. It is shown that such dynamical spacetimes featuring apparent horizons do not possess a regular light-like past null infinity or future null infinity, depending on whether they are radiating or accreting. These solutions are then extended in two ways. First we consider a Vaidya-like generalisation, which introduces a null dust source. Such spacetimes are used to test the status of cosmic censorship in the context of low-energy string theory. We prove that — within this family of solutions — regular black holes cannot evolve into naked singularities by accreting null dust, unless standard energy conditions are violated. Secondly, we employ S-duality to derive new time-dependent dyon solutions with a nontrivial axion turned on. Although they share the same causal structure as their Einstein-Maxwell-dilaton counterparts, these solutions possess both electric and magnetic charges.

Evaluating Small Sphere Limit of the Wang-Yau Quasi-Local Energy

NASA Astrophysics Data System (ADS)

Chen, Po-Ning; Wang, Mu-Tao; Yau, Shing-Tung

2018-01-01

In this article, we study the small sphere limit of the Wang-Yau quasi-local energy defined in Wang and Yau (Phys Rev Lett 102(2):021101, 2009, Commun Math Phys 288(3):919-942, 2009). Given a point p in a spacetime N, we consider a canonical family of surfaces approaching p along its future null cone and evaluate the limit of the Wang-Yau quasi-local energy. The evaluation relies on solving an "optimal embedding equation" whose solutions represent critical points of the quasi-local energy. For a spacetime with matter fields, the scenario is similar to that of the large sphere limit found in Chen et al. (Commun Math Phys 308(3):845-863, 2011). Namely, there is a natural solution which is a local minimum, and the limit of its quasi-local energy recovers the stress-energy tensor at p. For a vacuum spacetime, the quasi-local energy vanishes to higher order and the solution of the optimal embedding equation is more complicated. Nevertheless, we are able to show that there exists a solution that is a local minimum and that the limit of its quasi-local energy is related to the Bel-Robinson tensor. Together with earlier work (Chen et al. 2011), this completes the consistency verification of the Wang-Yau quasi-local energy with all classical limits.

Blow-up of solutions to a quasilinear wave equation for high initial energy

NASA Astrophysics Data System (ADS)

Li, Fang; Liu, Fang

2018-05-01

This paper deals with blow-up solutions to a nonlinear hyperbolic equation with variable exponent of nonlinearities. By constructing a new control function and using energy inequalities, the authors obtain the lower bound estimate of the L2 norm of the solution. Furthermore, the concavity arguments are used to prove the nonexistence of solutions; at the same time, an estimate of the upper bound of blow-up time is also obtained. This result extends and improves those of [1,2].

76 FR 7832 - Evans Solutions, LLC; Notice of Declaration of Intention and Soliciting Comments, Protests, and...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-11

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. DI10-20-000] Evans Solutions... original and seven copies should be filed with: Secretary, Federal Energy Regulatory Commission, 888 First...-acre man-made lake; (2) a powerhouse containing two 5-MW turbines and twelve 5-MW generators; (3) a...

Assistance Focus: Africa

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

The Clean Energy Solutions Center, an initiative of the Clean Energy Ministerial, helps countries throughout the world create policies and programs that advance the deployment of clean energy technologies. Through the Solutions Center's no-cost 'Ask an Expert' service, a team of international experts has delivered assistance to countries in all regions of the world. High-impact examples from Africa are featured here.

Hydration patterns and salting effects in sodium chloride solution.

PubMed

Li, Weifeng; Mu, Yuguang

2011-10-07

The salting effects of 2M sodium chloride electrolyte are studied based on a series of model solutes with properties ranging from hydrophobic to hydrophilic. Generally, hydrophobic solutes will be salted out and hydrophilic solutes will be salted in by NaCl solution. The solvation free energy changes are highly correlated with Kirkwood-Buff integrals. The underlying mechanism resorts to the preferential binding of ions and water to solutes. Our results demonstrate that the salting effect not only depends on the salt's position in Hofmeister series, but also on the solutes' specifics. Taking the hydration free energies of solutes and ions as independent variables, a schematic diagram of salting effects is suggested. The resolved multifaceted salting effects rely on the sensitive balance of the tripartite interaction among solutes, ions, and water. © 2011 American Institute of Physics

Energy accounting and optimization for mobile systems

NASA Astrophysics Data System (ADS)

Dong, Mian

Energy accounting determines how much a software process contributes to the total system energy consumption. It is the foundation for evaluating software and has been widely used by operating system based energy management. While various energy accounting policies have been tried, there is no known way to evaluate them directly simply because it is hard to track every hardware use by software in a heterogeneous multi-core system like modern smartphones and tablets. In this thesis, we provide the ground truth for energy accounting based on multi-player game theory and offer the first evaluation of existing energy accounting policies, revealing their important flaws. The proposed ground truth is based on Shapley value, a single value solution to multi-player games of which four axiomatic properties are natural and self-evident to energy accounting. To obtain the Shapley value-based ground truth, one only needs to know if a process is active during the time under question and the system energy consumption during the same time. We further provide a utility optimization formulation of energy management and show, surprisingly, that energy accounting does not matter for existing energy management solutions that control the energy use of a process by giving it an energy budget, or budget based energy management (BEM). We show an optimal energy management (OEM) framework can always outperform BEM. While OEM does not require any form of energy accounting, it is related to Shapley value in that both require the system energy consumption for all possible combination of processes under question. We provide a novel system solution that meet this requirement by acquiring system energy consumption in situ for an OS scheduler period, i.e.,10 ms. We report a prototype implementation of both Shapley value-based energy accounting and OEM based scheduling. Using this prototype and smartphone workload, we experimentally demonstrate how erroneous existing energy accounting policies can be, show that existing BEM solutions are unnecessarily complicated yet underperforming by 20% compared to OEM.

Multiparticle Solutions in 2+1 Gravity and Time Machines

NASA Astrophysics Data System (ADS)

Steif, Alan R.

Multiparticle solutions for sources moving at the speed of light and corresponding to superpositions of single-particle plane-wave solutions are constructed in 2+1 gravity. It is shown that the two-particle spacetimes admit closed timelike curves provided the center-of-momentum energy exceeds a certain critical value. This occurs, however, at the cost of unphysical boundary conditions which are analogous to those affecting Gott’s time machine. As the energy exceeds the critical value, the closed timelike curves first occur at spatial infinity, then migrate inward as the energy is further increased. The total mass of the system also becomes imaginary for particle energies greater than the critical value.

An Integrated Experimental and Computational Study of Heating due to Surface Catalysis under Hypersonic Conditions

DTIC Science & Technology

2012-08-01

17 1.1.1 Mass production / destruction terms . . . . . . . . . . . . . . . . . . . . 18 1.1.2 Energy exchange terms...that US3D does not cur- rently model electronic energy . If the US3D solution is post-processed to account for electronic energy modes, the computed...nonequilibrium model for electronic energy to the 12 Distribution A: Approved for public release; distribution is unlimited. Figure 9: (left) jet profile solution

Electromagnetic or other directed energy pulse launcher

DOEpatents

Ziolkowski, Richard W.

1990-01-01

The physical realization of new solutions of wave propagation equations, such as Maxwell's equations and the scaler wave equation, produces localized pulses of wave energy such as electromagnetic or acoustic energy which propagate over long distances without divergence. The pulses are produced by driving each element of an array of radiating sources with a particular drive function so that the resultant localized packet of energy closely approximates the exact solutions and behaves the same.

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

NASA Astrophysics Data System (ADS)

Mrugalla, Florian; Kast, Stefan M.

2016-09-01

Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory.

PubMed

Mrugalla, Florian; Kast, Stefan M

2016-09-01

Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

Unified halo-independent formalism from convex hulls for direct dark matter searches

NASA Astrophysics Data System (ADS)

Gelmini, Graciela B.; Huh, Ji-Haeng; Witte, Samuel J.

2017-12-01

Using the Fenchel-Eggleston theorem for convex hulls (an extension of the Caratheodory theorem), we prove that any likelihood can be maximized by either a dark matter 1- speed distribution F(v) in Earth's frame or 2- Galactic velocity distribution fgal(vec u), consisting of a sum of delta functions. The former case applies only to time-averaged rate measurements and the maximum number of delta functions is (Script N‑1), where Script N is the total number of data entries. The second case applies to any harmonic expansion coefficient of the time-dependent rate and the maximum number of terms is Script N. Using time-averaged rates, the aforementioned form of F(v) results in a piecewise constant unmodulated halo function tilde eta0BF(vmin) (which is an integral of the speed distribution) with at most (Script N-1) downward steps. The authors had previously proven this result for likelihoods comprised of at least one extended likelihood, and found the best-fit halo function to be unique. This uniqueness, however, cannot be guaranteed in the more general analysis applied to arbitrary likelihoods. Thus we introduce a method for determining whether there exists a unique best-fit halo function, and provide a procedure for constructing either a pointwise confidence band, if the best-fit halo function is unique, or a degeneracy band, if it is not. Using measurements of modulation amplitudes, the aforementioned form of fgal(vec u), which is a sum of Galactic streams, yields a periodic time-dependent halo function tilde etaBF(vmin, t) which at any fixed time is a piecewise constant function of vmin with at most Script N downward steps. In this case, we explain how to construct pointwise confidence and degeneracy bands from the time-averaged halo function. Finally, we show that requiring an isotropic Galactic velocity distribution leads to a Galactic speed distribution F(u) that is once again a sum of delta functions, and produces a time-dependent tilde etaBF(vmin, t) function (and a time-averaged tilde eta0BF(vmin)) that is piecewise linear, differing significantly from best-fit halo functions obtained without the assumption of isotropy.

Phase transitions in the common brainstem and related systems investigated by nonstationary time series analysis.

PubMed

Lambertz, M; Vandenhouten, R; Grebe, R; Langhorst, P

2000-01-14

Neuronal activities of the reticular formation (RF) of the lower brainstem and the nucleus tractus solitarii (NTS, first relay station of baroreceptor afferents) were recorded together in the anesthized dog with related parameters of EEG, respiration and cardiovascular system. The RF neurons are part of the common brainstem system (CBS) which participates in regulation and coordination of cardiovascular, respiratory, somatomotor systems, and vigilance. Multiple time series of these physiological subsystems yield useful information about internal dynamic coordination of the organism. Essential problems are nonlinearity and instationarity of the signals, due to the dynamic complexity of the systems. Several time-resolving methods are presented to describe nonlinear dynamic couplings in the time course, particularly during phase transitions. The methods are applied to the recorded signals representing the complex couplings of the physiological subsystems. Phase transitions in these systems are detected by recurrence plots of the instationary signals. The pointwise transinformation and the pointwise conditional coupling divergence are measures of the mutual interaction of the subsystems in the state space. If the signals show marked rhythms, instantaneous frequencies and their shiftings are demonstrated by time frequency distributions, and instantaneous phase differences show couplings of oscillating subsystems. Transient signal components are reconstructed by wavelet packet time selective transient reconstruction. These methods are useful means for analyzing coupling characteristics of the complex physiological system, and detailed analyses of internal dynamic coordination of subsystems become possible. During phase transitions of the functional organization (a) the rhythms of the central neuronal activities and the peripheral systems are altered, (b) changes in the coupling between CBS neurons and cardiovascular signals, respiration and the EEG, and (c) between NTS neurons (influenced by baroreceptor afferents) and CBS neurons occur, and (d) the processing of baroreceptor input at the NTS neurons changes. The results of this complex analysis, which could not be done formerly in this manner, confirm and complete former investigations on the dynamic organization of the CBS with its changing relations to peripheral and other central nervous subsystems.

[Visual field progression in glaucoma: cluster analysis].

PubMed

Bresson-Dumont, H; Hatton, J; Foucher, J; Fonteneau, M

2012-11-01

Visual field progression analysis is one of the key points in glaucoma monitoring, but distinction between true progression and random fluctuation is sometimes difficult. There are several different algorithms but no real consensus for detecting visual field progression. The trend analysis of global indices (MD, sLV) may miss localized deficits or be affected by media opacities. Conversely, point-by-point analysis makes progression difficult to differentiate from physiological variability, particularly when the sensitivity of a point is already low. The goal of our study was to analyse visual field progression with the EyeSuite™ Octopus Perimetry Clusters algorithm in patients with no significant changes in global indices or worsening of the analysis of pointwise linear regression. We analyzed the visual fields of 162 eyes (100 patients - 58 women, 42 men, average age 66.8 ± 10.91) with ocular hypertension or glaucoma. For inclusion, at least six reliable visual fields per eye were required, and the trend analysis (EyeSuite™ Perimetry) of visual field global indices (MD and SLV), could show no significant progression. The analysis of changes in cluster mode was then performed. In a second step, eyes with statistically significant worsening of at least one of their clusters were analyzed point-by-point with the Octopus Field Analysis (OFA). Fifty four eyes (33.33%) had a significant worsening in some clusters, while their global indices remained stable over time. In this group of patients, more advanced glaucoma was present than in stable group (MD 6.41 dB vs. 2.87); 64.82% (35/54) of those eyes in which the clusters progressed, however, had no statistically significant change in the trend analysis by pointwise linear regression. Most software algorithms for analyzing visual field progression are essentially trend analyses of global indices, or point-by-point linear regression. This study shows the potential role of analysis by clusters trend. However, for best results, it is preferable to compare the analyses of several tests in combination with morphologic exam. Copyright © 2012 Elsevier Masson SAS. All rights reserved.

Clinical evaluation of a novel population-based regression analysis for detecting glaucomatous visual field progression.

PubMed

Kovalska, M P; Bürki, E; Schoetzau, A; Orguel, S F; Orguel, S; Grieshaber, M C

2011-04-01

The distinction of real progression from test variability in visual field (VF) series may be based on clinical judgment, on trend analysis based on follow-up of test parameters over time, or on identification of a significant change related to the mean of baseline exams (event analysis). The aim of this study was to compare a new population-based method (Octopus field analysis, OFA) with classic regression analyses and clinical judgment for detecting glaucomatous VF changes. 240 VF series of 240 patients with at least 9 consecutive examinations available were included into this study. They were independently classified by two experienced investigators. The results of such a classification served as a reference for comparison for the following statistical tests: (a) t-test global, (b) r-test global, (c) regression analysis of 10 VF clusters and (d) point-wise linear regression analysis. 32.5 % of the VF series were classified as progressive by the investigators. The sensitivity and specificity were 89.7 % and 92.0 % for r-test, and 73.1 % and 93.8 % for the t-test, respectively. In the point-wise linear regression analysis, the specificity was comparable (89.5 % versus 92 %), but the sensitivity was clearly lower than in the r-test (22.4 % versus 89.7 %) at a significance level of p = 0.01. A regression analysis for the 10 VF clusters showed a markedly higher sensitivity for the r-test (37.7 %) than the t-test (14.1 %) at a similar specificity (88.3 % versus 93.8 %) for a significant trend (p = 0.005). In regard to the cluster distribution, the paracentral clusters and the superior nasal hemifield progressed most frequently. The population-based regression analysis seems to be superior to the trend analysis in detecting VF progression in glaucoma, and may eliminate the drawbacks of the event analysis. Further, it may assist the clinician in the evaluation of VF series and may allow better visualization of the correlation between function and structure owing to VF clusters. © Georg Thieme Verlag KG Stuttgart · New York.

Translational, rotational and vibrational relaxation dynamics of a solute molecule in a non-interacting solvent.

PubMed

Grubb, Michael P; Coulter, Philip M; Marroux, Hugo J B; Hornung, Balazs; McMullen, Ryan S; Orr-Ewing, Andrew J; Ashfold, Michael N R

2016-11-01

Spectroscopically observing the translational and rotational motion of solute molecules in liquid solutions is typically impeded by their interactions with the solvent, which conceal spectral detail through linewidth broadening. Here we show that unique insights into solute dynamics can be made with perfluorinated solvents, which interact weakly with solutes and provide a simplified liquid environment that helps to bridge the gap in our understanding of gas- and liquid-phase dynamics. Specifically, we show that in such solvents, the translational and rotational cooling of an energetic CN radical can be observed directly using ultrafast transient absorption spectroscopy. We observe that translational-energy dissipation within these liquids can be modelled through a series of classic collisions, whereas classically simulated rotational-energy dissipation is shown to be distinctly faster than experimentally measured. We also observe the onset of rotational hindering from nearby solvent molecules, which arises as the average rotational energy of the solute falls below the effective barrier to rotation induced by the solvent.

GRACE time-variable gravity field recovery using an improved energy balance approach

NASA Astrophysics Data System (ADS)

Shang, Kun; Guo, Junyi; Shum, C. K.; Dai, Chunli; Luo, Jia

2015-12-01

A new approach based on energy conservation principle for satellite gravimetry mission has been developed and yields more accurate estimation of in situ geopotential difference observables using K-band ranging (KBR) measurements from the Gravity Recovery and Climate Experiment (GRACE) twin-satellite mission. This new approach preserves more gravity information sensed by KBR range-rate measurements and reduces orbit error as compared to previous energy balance methods. Results from analysis of 11 yr of GRACE data indicated that the resulting geopotential difference estimates agree well with predicted values from official Level 2 solutions: with much higher correlation at 0.9, as compared to 0.5-0.8 reported by previous published energy balance studies. We demonstrate that our approach produced a comparable time-variable gravity solution with the Level 2 solutions. The regional GRACE temporal gravity solutions over Greenland reveals that a substantially higher temporal resolution is achievable at 10-d sampling as compared to the official monthly solutions, but without the compromise of spatial resolution, nor the need to use regularization or post-processing.

Predicting the electronic properties of aqueous solutions from first-principles

NASA Astrophysics Data System (ADS)

Schwegler, Eric; Pham, Tuan Anh; Govoni, Marco; Seidel, Robert; Bradforth, Stephen; Galli, Giulia

Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum-mechanical methods. Yet it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. Here we propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, based on the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results for the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecular dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of their electronic properties, including excitation energies, of the solvent and solutes. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies. Part of this work was performed under the auspices of the U.S. Department of Energy at LLNL under Contract DE-AC52-07A27344.

Piezoelectric Energy Harvesting Solutions

PubMed Central

Caliò, Renato; Rongala, Udaya Bhaskar; Camboni, Domenico; Milazzo, Mario; Stefanini, Cesare; de Petris, Gianluca; Oddo, Calogero Maria

2014-01-01

This paper reviews the state of the art in piezoelectric energy harvesting. It presents the basics of piezoelectricity and discusses materials choice. The work places emphasis on material operating modes and device configurations, from resonant to non-resonant devices and also to rotational solutions. The reviewed literature is compared based on power density and bandwidth. Lastly, the question of power conversion is addressed by reviewing various circuit solutions. PMID:24618725

Shallow water equations: viscous solutions and inviscid limit

NASA Astrophysics Data System (ADS)

Chen, Gui-Qiang; Perepelitsa, Mikhail

2012-12-01

We establish the inviscid limit of the viscous shallow water equations to the Saint-Venant system. For the viscous equations, the viscosity terms are more degenerate when the shallow water is close to the bottom, in comparison with the classical Navier-Stokes equations for barotropic gases; thus, the analysis in our earlier work for the classical Navier-Stokes equations does not apply directly, which require new estimates to deal with the additional degeneracy. We first introduce a notion of entropy solutions to the viscous shallow water equations and develop an approach to establish the global existence of such solutions and their uniform energy-type estimates with respect to the viscosity coefficient. These uniform estimates yield the existence of measure-valued solutions to the Saint-Venant system generated by the viscous solutions. Based on the uniform energy-type estimates and the features of the Saint-Venant system, we further establish that the entropy dissipation measures of the viscous solutions for weak entropy-entropy flux pairs, generated by compactly supported C 2 test-functions, are confined in a compact set in H -1, which yields that the measure-valued solutions are confined by the Tartar-Murat commutator relation. Then, the reduction theorem established in Chen and Perepelitsa [5] for the measure-valued solutions with unbounded support leads to the convergence of the viscous solutions to a finite-energy entropy solution of the Saint-Venant system with finite-energy initial data, which is relative with respect to the different end-states of the bottom topography of the shallow water at infinity. The analysis also applies to the inviscid limit problem for the Saint-Venant system in the presence of friction.

Solar energy storage using surfactant micelles

NASA Astrophysics Data System (ADS)

Srivastava, R. C.; Marwadi, P. R.; Latha, P. K.; Bhise, S. B.

1982-09-01

The results of experiments designed to test the soluble reduced form of thionine dye as a suitable solar energy storage agent inside the hydrophobic core of surfactant micelles are discussed. Aqueous solutions of thionine, methylene blue, cetyl pyridinium bromide, sodium lauryl sulphate, iron salts, and iron were employed as samples of anionic, cationic, and nonionic surfactants. The solutions were exposed to light until the dye disappeared, and then added drop-by-drop to surfactant solutions. The resultant solutions were placed in one cell compartment while an aqueous solution with Fe(2+) and Fe(3+) ions were placed in another, with the compartments being furnished with platinum electrodes connected using a saturated KCl-agar bridge. Data was gathered on the short circuit current, maximum power, and internal resistance encountered. Results indicate that dye-surfactant systems are viable candidates for solar energy storage for later conversion to electrical power.

Charged Vaidya solution satisfies weak energy condition

NASA Astrophysics Data System (ADS)

Chatterjee, Soumyabrata; Ganguli, Suman; Virmani, Amitabh

2016-07-01

The external matter stress-tensor supporting charged Vaidya solution appears to violate weak energy condition in certain region of the spacetime. Motivated by this, a new interpretation of charged Vaidya solution was proposed by Ori (Class Quant Grav 8:1559, 1991) in which the energy condition continues to be satisfied. In this construction, one glues an outgoing Vaidya solution to the original ingoing Vaidya solution provided the surface where the external stress-tensor vanishes is spacelike. We revisit this study and extend it to higher-dimensions, to AdS settings, and to higher-derivative f( R) theories. In asymptotically flat space context, we explore in detail the case when the mass function m( v) is proportional to the charge function q( v). When the proportionality constant ν = q(v)/m(v) lies in between zero and one, we show that the surface where the external stress-tensor vanishes is spacelike and lies in between the inner and outer apparent horizons.

Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods.

PubMed

Fought, Ellie L; Sundriyal, Vaibhav; Sosonkina, Masha; Windus, Theresa L

2017-04-30

In this work, the effect of oversubscription is evaluated, via calling 2n, 3n, or 4n processes for n physical cores, on semi-direct MP2 energy and gradient calculations and RI-MP2 energy calculations with the cc-pVTZ basis using NWChem. Results indicate that on both Intel and AMD platforms, oversubscription reduces total time to solution on average for semi-direct MP2 energy calculations by 25-45% and reduces total energy consumed by the CPU and DRAM on average by 10-15% on the Intel platform. Semi-direct gradient time to solution is shortened on average by 8-15% and energy consumption is decreased by 5-10%. Linear regression analysis shows a strong correlation between time to solution and total energy consumed. Oversubscribing during RI-MP2 calculations results in performance degradations of 30-50% at the 4n level. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Assistance Focus: Latin America and the Caribbean Region

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

The Clean Energy Solutions Center, an initiative of the Clean Energy Ministerial, helps countries throughout the world create policies and programs that advance the deployment of clean energy technologies. Through the Solutions Center's no-cost Ask an Expert service, a team of international experts has delivered assistance to countries in all regions of the world, including Latin America and the Caribbean.

Assistance Focus: Asia/Pacific Region

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

The Clean Energy Solutions Center, an initiative of the Clean Energy Ministerial, helps countries throughout the world create policies and programs that advance the deployment of clean energy technologies. Through the Solutions Center's no-cost 'Ask an Expert' service, a team of international experts has delivered assistance to countries in all regions of the world. High-impact examples from the Asia/Pacific region are featured here.

Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

PubMed

Veeraraghavan, Srikant; Mazziotti, David A

2014-03-28

We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.

An Onsager Singularity Theorem for Turbulent Solutions of Compressible Euler Equations

NASA Astrophysics Data System (ADS)

Drivas, Theodore D.; Eyink, Gregory L.

2017-12-01

We prove that bounded weak solutions of the compressible Euler equations will conserve thermodynamic entropy unless the solution fields have sufficiently low space-time Besov regularity. A quantity measuring kinetic energy cascade will also vanish for such Euler solutions, unless the same singularity conditions are satisfied. It is shown furthermore that strong limits of solutions of compressible Navier-Stokes equations that are bounded and exhibit anomalous dissipation are weak Euler solutions. These inviscid limit solutions have non-negative anomalous entropy production and kinetic energy dissipation, with both vanishing when solutions are above the critical degree of Besov regularity. Stationary, planar shocks in Euclidean space with an ideal-gas equation of state provide simple examples that satisfy the conditions of our theorems and which demonstrate sharpness of our L 3-based conditions. These conditions involve space-time Besov regularity, but we show that they are satisfied by Euler solutions that possess similar space regularity uniformly in time.

GD Friend, Inc. d/b/a Everlast Home Energy Solutions Information Sheet

EPA Pesticide Factsheets

GD Friend, Inc. d/b/a Everlast Home Energy Solutions (the Company) is located in Anaheim, California. The settlement involves renovation activities conducted at properties constructed prior to 1978, located in Anaheim and La Verne, California.

Black holes thermodynamics in a new kind of noncommutative geometry

NASA Astrophysics Data System (ADS)

Faizal, Mir; Amorim, R. G. G.; Ulhoa, S. C.

Motivated by the energy-dependent metric in gravity’s rainbow, we will propose a new kind of energy-dependent noncommutative geometry. It will be demonstrated that like gravity’s rainbow, this new noncommutative geometry is described by an energy-dependent metric. We will analyze the effect of this noncommutative deformation on the Schwarzschild black holes and Kerr black holes. We will perform our analysis by relating the commutative and this new energy-dependent noncommutative metrics using an energy-dependent Moyal star product. We will also analyze the thermodynamics of these new noncommutative black hole solutions. We will explicitly derive expression for the corrected entropy and temperature for these black hole solutions. It will be demonstrated that, for these deformed solutions, black remnants cannot form. This is because these corrections increase rather than reduce the temperature of the black holes.

On the tidal prism-channel area relations

NASA Astrophysics Data System (ADS)

D'Alpaos, Andrea; Lanzoni, Stefano; Marani, Marco; Rinaldo, Andrea

2010-03-01

We verify the broad applicability of tidal prism cross-sectional area relationships, originally proposed to relate the total water volume entering a lagoon during a characteristic tidal cycle (the tidal prism) to the size of its inlet, to arbitrary sheltered cross sections within a tidal network. We suggest, with reasonable approximation defining a statistical tendency rather than a pointwise equivalence, that the regime of tidal channels may be anywhere related to local landscape-forming prisms embedded in a characteristic spring tide oscillation. The importance of the proposed extension stems from its potential for quantitative predictions of the long-term morphological evolution of whole tidal landforms, in response to forcings affecting tidal prisms. This is the case, in particular, for alterations of relative mean sea levels possibly driven by climate change. Various 1-D and 2-D morphodynamic and hydrodynamic models are employed to evaluate peak flow rates, bottom shear stresses, and the ensuing local tidal prisms. One-dimensional morphodynamic models describing both the longitudinal and cross-sectional evolution of tidal channels are used to verify the validity of the relationship for sheltered sections. Relevant hydrodynamic features determined through accurate 2-D numerical models are compared with those obtained through time-invariant equivalents, defining a mean watershed by an energy landscape from averaged free surface gradients. Empirical evidence gathered within the lagoon of Venice (Italy) supports the proposed extension. We conclude that the geomorphic law relating tidal prisms to channel cross-sectional areas anywhere within a tidal landscape is a valuable tool for studies on long-term tidal geomorphology.

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.

Light Irradiation as Key to Shape and Function of Nano-Assemblies in Solution

NASA Astrophysics Data System (ADS)

Groehn, Franziska

Developing strategies to exploit solar energy become more and more important. Inspired by natural systems it is highly promising to self-assemble functional species into effective tailored supramolecular units. Here we report self-assembled polymer structures in solution, taking advantage of optical properties of hybrid structures and light responsiveness. A new type of photocatalytically active self-assembled polymer structure in aqueous solution consists of supramolecular nano-objects obtained from macroions and multivalent inorganic ``counterions'' such as nanoparticles or clusters. These can exhibit expressed selectivity or even allow catalytic reactions in solution that are not possible with the building blocks only. Further, polyelectrolyte-porphyrin nanoscale assemblies exhibit tunable optical properties including strong fluorescence and an up to 20-fold higher photocatalytic activity than without polymeric template. A different approach is to transfer light energy into mechanical energy. Here, light energy is converted into nanoscale shape changes. This route for the conversion of light is highly promising for applications in drug delivery, nanosensors and solar energy conversion. Membership of DPG, Germany ID 153159-.

Conformational equilibria of alkanes in aqueous solution: relationship to water structure near hydrophobic solutes.

PubMed Central

Ashbaugh, H S; Garde, S; Hummer, G; Kaler, E W; Paulaitis, M E

1999-01-01

Conformational free energies of butane, pentane, and hexane in water are calculated from molecular simulations with explicit waters and from a simple molecular theory in which the local hydration structure is estimated based on a proximity approximation. This proximity approximation uses only the two nearest carbon atoms on the alkane to predict the local water density at a given point in space. Conformational free energies of hydration are subsequently calculated using a free energy perturbation method. Quantitative agreement is found between the free energies obtained from simulations and theory. Moreover, free energy calculations using this proximity approximation are approximately four orders of magnitude faster than those based on explicit water simulations. Our results demonstrate the accuracy and utility of the proximity approximation for predicting water structure as the basis for a quantitative description of n-alkane conformational equilibria in water. In addition, the proximity approximation provides a molecular foundation for extending predictions of water structure and hydration thermodynamic properties of simple hydrophobic solutes to larger clusters or assemblies of hydrophobic solutes. PMID:10423414

A fundamental study of the impact of pressure on the adsorption mechanism in reversed-phase liquid chromatography.

PubMed

Åsberg, Dennis; Samuelsson, Jörgen; Fornstedt, Torgny

2016-07-29

A fundamental investigation of the pressure effect on individual adsorption sites was undertaken based on adsorption energy distribution and adsorption isotherm measurements. For this purpose, we measured adsorption equilibrium data at pressures ranging from 100 to 1000bar at constant flow and over a wide concentration range for three low-molecular-weight solutes, antipyrine, sodium 2-naphthalenesulfonate, and benzyltriethylammonium chloride, on an Eternity C18 stationary phase. The adsorption energy distribution was bimodal for all solutes, remaining clearly so at all pressures. The bi-Langmuir model best described the adsorption in these systems and two types of adsorption sites were identified, one with a low and another with a high energy of interaction. Evidence exists that the low-energy interactions occur at the interface between the mobile and stationary phases and that the high-energy interactions occur nearer the silica surface, deeper in the C18 layer. The contribution of each type of adsorption site to the retention factor was calculated and the change in solute molar volume from the mobile to stationary phase during the adsorption process was estimated for each type of site. The change in solute molar volume was 2-4 times larger at the high-energy site, likely because of the greater loss of solute solvation layer when penetrating deeper into the C18 layer. The association equilibrium constant increased with increasing pressure while the saturation capacity of the low-energy site remained almost unchanged. The observed increase in saturation capacity for the high-energy site did not affect the column loading capacity, which was almost identical at 50- and 950-bar pressure drops over the column. Copyright © 2016 Elsevier B.V. All rights reserved.

Computation of the free energy due to electron density fluctuation of a solute in solution: A QM/MM method with perturbation approach combined with a theory of solutions

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

Suzuoka, Daiki; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro

2014-04-07

We developed a perturbation approach to compute solvation free energy Δμ within the framework of QM (quantum mechanical)/MM (molecular mechanical) method combined with a theory of energy representation (QM/MM-ER). The energy shift η of the whole system due to the electronic polarization of the solute is evaluated using the second-order perturbation theory (PT2), where the electric field formed by surrounding solvent molecules is treated as the perturbation to the electronic Hamiltonian of the isolated solute. The point of our approach is that the energy shift η, thus obtained, is to be adopted for a novel energy coordinate of the distributionmore » functions which serve as fundamental variables in the free energy functional developed in our previous work. The most time-consuming part in the QM/MM-ER simulation can be, thus, avoided without serious loss of accuracy. For our benchmark set of molecules, it is demonstrated that the PT2 approach coupled with QM/MM-ER gives hydration free energies in excellent agreements with those given by the conventional method utilizing the Kohn-Sham SCF procedure except for a few molecules in the benchmark set. A variant of the approach is also proposed to deal with such difficulties associated with the problematic systems. The present approach is also advantageous to parallel implementations. We examined the parallel efficiency of our PT2 code on multi-core processors and found that the speedup increases almost linearly with respect to the number of cores. Thus, it was demonstrated that QM/MM-ER coupled with PT2 deserves practical applications to systems of interest.« less

Binary Mixture of Perfect Fluid and Dark Energy in Modified Theory of Gravity

NASA Astrophysics Data System (ADS)

Shaikh, A. Y.

2016-07-01

A self consistent system of Plane Symmetric gravitational field and a binary mixture of perfect fluid and dark energy in a modified theory of gravity are considered. The gravitational field plays crucial role in the formation of soliton-like solutions, i.e., solutions with limited total energy, spin, and charge. The perfect fluid is taken to be the one obeying the usual equation of state, i.e., p = γρ with γ∈ [0, 1] whereas, the dark energy is considered to be either the quintessence like equation of state or Chaplygin gas. The exact solutions to the corresponding field equations are obtained for power-law and exponential volumetric expansion. The geometrical and physical parameters for both the models are studied.

Design of a solar energy assisted air conditioning system

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

Varlet, J.L.P.; Johnson, B.R.; Vora, J.N.

1976-03-24

Energy consumption in air conditioning systems can be reduced by reducing the water content of air before cooling. This reduction in humidity can be accomplished by contacting the humid air with a hygroscopic solution in a spray tower. The hydroscopic solution, diluted by water from the air, can be reconcentrated in a solar evaporator. A solar evaporator for this purpose was evaluated by formulating simultaneous energy and mass balances for forced air convection through the evaporator. Temperatures in the evaporator were calculated by numerical integration of the mathematical model. The calculations indicated that the salt solution cannot be reconcentrated inmore » a forced convection evaporator because of the large energy losses associated with the air stream passing through the evaporator.« less

Dark matter and dark energy from the solution of the strong CP problem.

PubMed

Mainini, Roberto; Bonometto, Silvio A

2004-09-17

The Peccei-Quinn (PQ) solution of the strong CP problem requires the existence of axions, which are viable candidates for dark matter. If the Nambu-Goldstone potential of the PQ model is replaced by a potential V(|Phi|) admitting a tracker solution, the scalar field |Phi| can account for dark energy, while the phase of Phi yields axion dark matter. If V is a supergravity (SUGRA) potential, the model essentially depends on a single parameter, the energy scale Lambda. Once we set Lambda approximately equal to 10(10) GeV at the quark-hadron transition, |Phi| naturally passes through values suitable to solve the strong CP problem, later growing to values providing fair amounts of dark matter and dark energy.

The energy balance within a bubble column evaporator

NASA Astrophysics Data System (ADS)

Fan, Chao; Shahid, Muhammad; Pashley, Richard M.

2018-05-01

Bubble column evaporator (BCE) systems have been studied and developed for many applications, such as thermal desalination, sterilization, evaporative cooling and controlled precipitation. The heat supplied from warm/hot dry bubbles is to vaporize the water in various salt solutions until the solution temperature reaches steady state, which was derived into the energy balance of the BCE. The energy balance and utilization involved in each BCE process form the fundamental theory of these applications. More importantly, it opened a new field for the thermodynamics study in the form of heat and vapor transfer in the bubbles. In this paper, the originally derived energy balance was reviewed on the basis of its physics in the BCE process and compared with new proposed energy balance equations in terms of obtained the enthalpy of vaporization (Δ H vap) values of salt solutions from BCE experiments. Based on the analysis of derivation and Δ H vap values comparison, it is demonstrated that the original balance equation has high accuracy and precision, within 2% over 19-55 °C using improved systems. Also, the experimental and theoretical techniques used for determining Δ H vap values of salt solutions were reviewed for the operation conditions and their accuracies compared to the literature data. The BCE method, as one of the most simple and accurate techniques, offers a novel way to determine Δ H vap values of salt solutions based on its energy balance equation, which had error less than 3%. The thermal energy required to heat the inlet gas, the energy used for water evaporation in the BCE and the energy conserved from water vapor condensation were estimated in an overall energy balance analysis. The good agreement observed between input and potential vapor condensation energy illustrates the efficiency of the BCE system. Typical energy consumption levels for thermal desalination for producing pure water using the BCE process was also analyzed for different inlet air temperatures, and indicated the better energy efficiency, of 7.55 kW·h per m3 of pure water, compared to traditional thermal desalination techniques.

Space-time slicing in Horndeski theories and its implications for non-singular bouncing solutions

NASA Astrophysics Data System (ADS)

Ijjas, Anna

2018-02-01

In this paper, we show how the proper choice of gauge is critical in analyzing the stability of non-singular cosmological bounce solutions based on Horndeski theories. We show that it is possible to construct non-singular cosmological bounce solutions with classically stable behavior for all modes with wavelengths above the Planck scale where: (a) the solution involves a stage of null-energy condition violation during which gravity is described by a modification of Einstein's general relativity; and (b) the solution reduces to Einstein gravity both before and after the null-energy condition violating stage. Similar considerations apply to galilean genesis scenarios.

New solutions with accelerated expansion in string theory

DOE PAGES

Dodelson, Matthew; Dong, Xi; Silverstein, Eva; ...

2014-12-05

We present concrete solutions with accelerated expansion in string theory, requiring a small, tractable list of stress energy sources. We explain how this construction (and others in progress) evades previous no go theorems for simple accelerating solutions. Our solutions respect an approximate scaling symmetry and realize discrete sequences of values for the equation of state, including one with an accumulation point at w = –1 and another accumulating near w = –1/3 from below. In another class of models, a density of defects generates scaling solutions with accelerated expansion. Here, we briefly discuss potential applications to dark energy phenomenology, andmore » to holography for cosmology.« less

Fast decay of solutions for linear wave equations with dissipation localized near infinity in an exterior domain

NASA Astrophysics Data System (ADS)

Ryo, Ikehata

Uniform energy and L2 decay of solutions for linear wave equations with localized dissipation will be given. In order to derive the L2-decay property of the solution, a useful device whose idea comes from Ikehata-Matsuyama (Sci. Math. Japon. 55 (2002) 33) is used. In fact, we shall show that the L2-norm and the total energy of solutions, respectively, decay like O(1/ t) and O(1/ t2) as t→+∞ for a kind of the weighted initial data.

The solutions and thermodynamic dark energy in the accelerating universe

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

Demirel, E. C. Günay

Recently, Tachyonic matter expressed in terms of scalar field is suggested to be the reason of acceleration of the universe as dark energy [1]-[3]. In this study, dynamic solutions and thermodynamic properties of matters such as Tachyonic matters were investigated.

Assistance Focus: Latin America/Caribbean

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

The Clean Energy Solutions Center, an initiative of the Clean Energy Ministerial, helps countries throughout the world create policies and programs that advance the deployment of clean energy technologies. Through the Solutions Center's no-cost 'Ask an Expert' service, a team of international experts has delivered assistance to countries in all regions of the world. High-impact examples from the Latin American/Caribbean region are featured here.

A Loomis-Sikorski theorem and functional calculus for a generalized Hermitian algebra

NASA Astrophysics Data System (ADS)

Foulis, David J.; Jenčová, Anna; Pulmannová, Sylvia

2017-10-01

A generalized Hermitian (GH-) algebra is a generalization of the partially ordered Jordan algebra of all Hermitian operators on a Hilbert space. We introduce the notion of a gh-tribe, which is a commutative GH-algebra of functions on a nonempty set X with pointwise partial order and operations, and we prove that every commutative GH-algebra is the image of a gh-tribe under a surjective GH-morphism. Using this result, we prove that each element a of a GH-algebra A corresponds to a real observable ξa on the σ-orthomodular lattice of projections in A and that ξa determines the spectral resolution of a. Also, if f is a continuous function defined on the spectrum of a, we formulate a definition of f (a), thus obtaining a continuous functional calculus for A.

A sharp interpolation between the Hölder and Gaussian Young inequalities

NASA Astrophysics Data System (ADS)

da Pelo, Paolo; Lanconelli, Alberto; Stan, Aurel I.

2016-03-01

We prove a very general sharp inequality of the Hölder-Young-type for functions defined on infinite dimensional Gaussian spaces. We begin by considering a family of commutative products for functions which interpolates between the pointwise and Wick products; this family arises naturally in the context of stochastic differential equations, through Wong-Zakai-type approximation theorems, and plays a key role in some generalizations of the Beckner-type Poincaré inequality. We then obtain a crucial integral representation for that family of products which is employed, together with a generalization of the classic Young inequality due to Lieb, to prove our main theorem. We stress that our main inequality contains as particular cases the Hölder inequality and Nelson’s hyper-contractive estimate, thus providing a unified framework for two fundamental results of the Gaussian analysis.

Molecular Rayleigh Scattering Techniques Developed for Measuring Gas Flow Velocity, Density, Temperature, and Turbulence

NASA Technical Reports Server (NTRS)

Mielke, Amy F.; Seasholtz, Richard G.; Elam, Kristie A.; Panda, Jayanta

2005-01-01

Nonintrusive optical point-wise measurement techniques utilizing the principles of molecular Rayleigh scattering have been developed at the NASA Glenn Research Center to obtain time-averaged information about gas velocity, density, temperature, and turbulence, or dynamic information about gas velocity and density in unseeded flows. These techniques enable measurements that are necessary for validating computational fluid dynamics (CFD) and computational aeroacoustic (CAA) codes. Dynamic measurements allow the calculation of power spectra for the various flow properties. This type of information is currently being used in jet noise studies, correlating sound pressure fluctuations with velocity and density fluctuations to determine noise sources in jets. These nonintrusive techniques are particularly useful in supersonic flows, where seeding the flow with particles is not an option, and where the environment is too harsh for hot-wire measurements.

Marginal regression analysis of recurrent events with coarsened censoring times.

PubMed

Hu, X Joan; Rosychuk, Rhonda J

2016-12-01

Motivated by an ongoing pediatric mental health care (PMHC) study, this article presents weakly structured methods for analyzing doubly censored recurrent event data where only coarsened information on censoring is available. The study extracted administrative records of emergency department visits from provincial health administrative databases. The available information of each individual subject is limited to a subject-specific time window determined up to concealed data. To evaluate time-dependent effect of exposures, we adapt the local linear estimation with right censored survival times under the Cox regression model with time-varying coefficients (cf. Cai and Sun, Scandinavian Journal of Statistics 2003, 30, 93-111). We establish the pointwise consistency and asymptotic normality of the regression parameter estimator, and examine its performance by simulation. The PMHC study illustrates the proposed approach throughout the article. © 2016, The International Biometric Society.

A Lagrangian cylindrical coordinate system for characterizing dynamic surface geometry of tubular anatomic structures.

PubMed

Lundh, Torbjörn; Suh, Ga-Young; DiGiacomo, Phillip; Cheng, Christopher

2018-03-03

Vascular morphology characterization is useful for disease diagnosis, risk stratification, treatment planning, and prediction of treatment durability. To quantify the dynamic surface geometry of tubular-shaped anatomic structures, we propose a simple, rigorous Lagrangian cylindrical coordinate system to monitor well-defined surface points. Specifically, the proposed system enables quantification of surface curvature and cross-sectional eccentricity. Using idealized software phantom examples, we validate the method's ability to accurately quantify longitudinal and circumferential surface curvature, as well as eccentricity and orientation of eccentricity. We then apply the method to several medical imaging data sets of human vascular structures to exemplify the utility of this coordinate system for analyzing morphology and dynamic geometric changes in blood vessels throughout the body. Graphical abstract Pointwise longitudinal curvature of a thoracic aortic endograft surface for systole and diastole, with their absolute difference.

A novel procedure employing laser ultrasound technique and simplex algorism for the characterization of mechanical and geometrical properties in Zircaloy tubes with different levels of hydrogen charging

NASA Astrophysics Data System (ADS)

Liu, I.-Hung; Yang, Che-Hua

2011-01-01

In this research, a procedure employing a laser ultrasound technique (LUT) and an inversion algorism is reported for nondestructive characterization of mechanical and geometrical properties in Zircaloy tubes with different levels of hydrogen charging. With the LUT, guided acoustic waves are generated to propagate in the Zircaloy tubes and are detected remotely by optical means. By measuring the dispersive wavespeeds followed by the inversion algorism, mechanical properties such as elastic moduli and geometrical property such as wall-thickness of Zircaloy tubes are characterized for different levels of hydrogen charging. Having the advantages of remote, non-contact and point-wise generation/detection, the reported procedure serves as a competitive candidate for the characterization of Zircaloy tubes generally operated in irradiative and temperature-elevated environments.

Building America FY 2016 Annual Report: Building America Is Driving Real Solutions in the Race to Zero Energy Homes

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

Farrar, Sara; Rothgeb, Stacey; Polly, Ben

The U.S. Department of Energy (DOE) Building America Program enables the transformation of the U.S. housing industry to achieve energy savings through energy-efficient, high-performance homes with improved durability, comfort, and health for occupants. Building America bridges the gap between the development of emerging technologies and the adoption of codes and standards by engaging industry partners in applied research, development, and demonstration of high-performance solutions.

Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys

PubMed Central

Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke; Lu, Chenyang; Bei, Hongbin; Sales, Brian C.; Wang, Lumin; Béland, Laurent K.; Stoller, Roger E.; Samolyuk, German D.; Caro, Magdalena; Caro, Alfredo; Weber, William J.

2015-01-01

A grand challenge in materials research is to understand complex electronic correlation and non-equilibrium atomic interactions, and how such intrinsic properties and dynamic processes affect energy transfer and defect evolution in irradiated materials. Here we report that chemical disorder, with an increasing number of principal elements and/or altered concentrations of specific elements, in single-phase concentrated solid solution alloys can lead to substantial reduction in electron mean free path and orders of magnitude decrease in electrical and thermal conductivity. The subsequently slow energy dissipation affects defect dynamics at the early stages, and consequentially may result in less deleterious defects. Suppressed damage accumulation with increasing chemical disorder from pure nickel to binary and to more complex quaternary solid solutions is observed. Understanding and controlling energy dissipation and defect dynamics by altering alloy complexity may pave the way for new design principles of radiation-tolerant structural alloys for energy applications. PMID:26507943

Imaging Tasks Scheduling for High-Altitude Airship in Emergency Condition Based on Energy-Aware Strategy

PubMed Central

Zhimeng, Li; Chuan, He; Dishan, Qiu; Jin, Liu; Manhao, Ma

2013-01-01

Aiming to the imaging tasks scheduling problem on high-altitude airship in emergency condition, the programming models are constructed by analyzing the main constraints, which take the maximum task benefit and the minimum energy consumption as two optimization objectives. Firstly, the hierarchy architecture is adopted to convert this scheduling problem into three subproblems, that is, the task ranking, value task detecting, and energy conservation optimization. Then, the algorithms are designed for the sub-problems, and the solving results are corresponding to feasible solution, efficient solution, and optimization solution of original problem, respectively. This paper makes detailed introduction to the energy-aware optimization strategy, which can rationally adjust airship's cruising speed based on the distribution of task's deadline, so as to decrease the total energy consumption caused by cruising activities. Finally, the application results and comparison analysis show that the proposed strategy and algorithm are effective and feasible. PMID:23864822

Sn ion energy distributions of ns- and ps-laser produced plasmas

NASA Astrophysics Data System (ADS)

Bayerle, A.; Deuzeman, M. J.; van der Heijden, S.; Kurilovich, D.; de Faria Pinto, T.; Stodolna, A.; Witte, S.; Eikema, K. S. E.; Ubachs, W.; Hoekstra, R.; Versolato, O. O.

2018-04-01

Ion energy distributions arising from laser-produced plasmas of Sn are measured over a wide laser parameter space. Planar-solid and liquid-droplet targets are exposed to infrared laser pulses with energy densities between 1 J cm‑2 and 4 kJ cm‑2 and durations spanning 0.5 ps to 6 ns. The measured ion energy distributions are compared to two self-similar solutions of a hydrodynamic approach assuming isothermal expansion of the plasma plume into vacuum. For planar and droplet targets exposed to ps-long pulses, we find good agreement between the experimental results and the self-similar solution of a semi-infinite simple planar plasma configuration with an exponential density profile. The ion energy distributions resulting from solid Sn exposed to ns-pulses agrees with solutions of a limited-mass model that assumes a Gaussian-shaped initial density profile.

Numerical solution of the nonlinear Schrodinger equation by feedforward neural networks

NASA Astrophysics Data System (ADS)

Shirvany, Yazdan; Hayati, Mohsen; Moradian, Rostam

2008-12-01

We present a method to solve boundary value problems using artificial neural networks (ANN). A trial solution of the differential equation is written as a feed-forward neural network containing adjustable parameters (the weights and biases). From the differential equation and its boundary conditions we prepare the energy function which is used in the back-propagation method with momentum term to update the network parameters. We improved energy function of ANN which is derived from Schrodinger equation and the boundary conditions. With this improvement of energy function we can use unsupervised training method in the ANN for solving the equation. Unsupervised training aims to minimize a non-negative energy function. We used the ANN method to solve Schrodinger equation for few quantum systems. Eigenfunctions and energy eigenvalues are calculated. Our numerical results are in agreement with their corresponding analytical solution and show the efficiency of ANN method for solving eigenvalue problems.

Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers.

PubMed

Jämbeck, Joakim P M; Lyubartsev, Alexander P

2013-06-06

Free energy calculations are vital for our understanding of biological processes on an atomistic scale and can offer insight to various mechanisms. However, in some cases, degrees of freedom (DOFs) orthogonal to the reaction coordinate have high energy barriers and/or long equilibration times, which prohibit proper sampling. Here we identify these orthogonal DOFs when studying the transfer of a solute from water to a model membrane. Important DOFs are identified in bulk liquids of different dielectric nature with metadynamics simulations and are used as reaction coordinates for the translocation process, resulting in two- and three-dimensional space of reaction coordinates. The results are in good agreement with experiments and elucidate the pitfalls of using one-dimensional reaction coordinates. The calculations performed here offer the most detailed free energy landscape of solutes embedded in lipid bilayers to date and show that free energy calculations can be used to study complex membrane translocation phenomena.

Relay Selection for Cooperative Relaying in Wireless Energy Harvesting Networks

NASA Astrophysics Data System (ADS)

Zhu, Kaiyan; Wang, Fei; Li, Songsong; Jiang, Fengjiao; Cao, Lijie

2018-01-01

Energy harvesting from the surroundings is a promising solution to provide energy supply and extend the life of wireless sensor networks. Recently, energy harvesting has been shown as an attractive solution to prolong the operation of cooperative networks. In this paper, we propose a relay selection scheme to optimize the amplify-and-forward (AF) cooperative transmission in wireless energy harvesting cooperative networks. The harvesting energy and channel conditions are considered to select the optimal relay as cooperative relay to minimize the outage probability of the system. Simulation results show that our proposed relay selection scheme achieves better outage performance than other strategies.

Static black holes with back reaction from vacuum energy

NASA Astrophysics Data System (ADS)

Ho, Pei-Ming; Matsuo, Yoshinori

2018-03-01

We study spherically symmetric static solutions to the semi-classical Einstein equation sourced by the vacuum energy of quantum fields in the curved space-time of the same solution. We found solutions that are small deformations of the Schwarzschild metric for distant observers, but without horizon. Instead of being a robust feature of objects with high densities, the horizon is sensitive to the energy–momentum tensor in the near-horizon region.

Effect of soaking in water and rumen digeta solutions on metabolizable energy content and chemical composition of barley seeds for use in poultry diet.

PubMed

Tabatabee, S N; Sadeghi, G H; Tabeidian, S A

2007-03-15

An experiment was carried out to evaluate the effect of soaking in water and different rumen digesta solutions on nutritional value of dry barley seeds. Treatments were included distilled water as control and rumen digesta that diluted with distilled water to obtain 20, 40 and 60% digesta solutions. Solutions have added to 10 kg of barley seed samples to achieve final 30% moisture content. After 21 days the chemical composition and energy content of barley seed were determined. Gross energy of barley seeds did not affected by different experimental treatments. Use of 20% rumen digesta solution resulted to a significant (p<0.01) increase in AME and AMEn content of barley seeds. Barley seed that treated with 40% of rumen digesta solution had highest TME and TMEn content and its different from seeds that treated with 60 and 100% rumen digesta solutions was significant (p<0.05). The chemical composition such as dry matter, crud protein, crude fat, crud fiber, ash and NFE were found to be similar and there was no significant difference. However, soaking in rumen digesta solutions increased crud protein, ether extract, crude fiber and ash content of barley seeds numerically.

Solution-Processed Two-Dimensional Metal Dichalcogenide-Based Nanomaterials for Energy Storage and Conversion.

PubMed

Cao, Xiehong; Tan, Chaoliang; Zhang, Xiao; Zhao, Wei; Zhang, Hua

2016-08-01

The development of renewable energy storage and conversion devices is one of the most promising ways to address the current energy crisis, along with the global environmental concern. The exploration of suitable active materials is the key factor for the construction of highly efficient, highly stable, low-cost and environmentally friendly energy storage and conversion devices. The ability to prepare two-dimensional (2D) metal dichalcogenide (MDC) nanosheets and their functional composites in high yield and large scale via various solution-based methods in recent years has inspired great research interests in their utilization for renewable energy storage and conversion applications. Here, we will summarize the recent advances of solution-processed 2D MDCs and their hybrid nanomaterials for energy storage and conversion applications, including rechargeable batteries, supercapacitors, electrocatalytic hydrogen generation and solar cells. Moreover, based on the current progress, we will also give some personal insights on the existing challenges and future research directions in this promising field. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: polyampholyte and polyelectrolyte solutions.

PubMed

Jiang, Hao; Adidharma, Hertanto

2014-11-07

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.

PubMed

Mao, Yuezhi; Shao, Yihan; Dziedzic, Jacek; Skylaris, Chris-Kriton; Head-Gordon, Teresa; Head-Gordon, Martin

2017-05-09

The importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized with respect to both the QM electronic density and the MM induced dipoles. This QM/AMOEBA model is implemented through the Q-Chem/LibEFP code interface and then applied to the evaluation of solute-solvent interaction energies for various systems ranging from the water dimer to neutral and ionic solutes (NH 3 , NH 4 + , CN - ) surrounded by increasing numbers of water molecules (up to 100). In order to analyze the resulting interaction energies, we also utilize an energy decomposition analysis (EDA) scheme which identifies contributions from permanent electrostatics, polarization, and van der Waals (vdW) interaction for the interaction between the QM solute and the solvent molecules described by AMOEBA. This facilitates a component-wise comparison against full QM calculations where the corresponding energy components are obtained via a modified version of the absolutely localized molecular orbitals (ALMO)-EDA. The results show that the present QM/AMOEBA model can yield reasonable solute-solvent interaction energies for neutral and cationic species, while further scrutiny reveals that this accuracy highly relies on the delicate balance between insufficiently favorable permanent electrostatics and softened vdW interaction. For anionic solutes where the charge penetration effect becomes more pronounced, the QM/MM interface turns out to be unbalanced. These results are consistent with and further elucidate our findings in a previous study using a slightly different QM/AMOEBA model ( Dziedzic et al. J. Chem. Phys. 2016 , 145 , 124106 ). The implications of these results for further refinement of this model are also discussed.

Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces.

PubMed

Heinz, Hendrik

2010-05-01

The quantification of binding properties of ions, surfactants, biopolymers, and other macromolecules to nanometer-scale surfaces is often difficult experimentally and a recurring challenge in molecular simulation. A simple and computationally efficient method is introduced to compute quantitatively the energy of adsorption of solute molecules on a given surface. Highly accurate summation of Coulomb energies as well as precise control of temperature and pressure is required to extract the small energy differences in complex environments characterized by a large total energy. The method involves the simulation of four systems, the surface-solute-solvent system, the solute-solvent system, the solvent system, and the surface-solvent system under consideration of equal molecular volumes of each component under NVT conditions using standard molecular dynamics or Monte Carlo algorithms. Particularly in chemically detailed systems including thousands of explicit solvent molecules and specific concentrations of ions and organic solutes, the method takes into account the effect of complex nonbond interactions and rotational isomeric states on the adsorption behavior on surfaces. As a numerical example, the adsorption of a dodecapeptide on the Au {111} and mica {001} surfaces is described in aqueous solution. Copyright 2009 Wiley Periodicals, Inc.

Transition-state optimization by the free energy gradient method: Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride

NASA Astrophysics Data System (ADS)

Hirao, Hajime; Nagae, Yukihiko; Nagaoka, Masataka

2001-11-01

The transition state (TS) for the Menshutkin reaction H 3N+CH 3Cl→H 3NCH 3++Cl - in aqueous solution was located on the free energy surface (FES) by the free energy gradient (FEG) method. The solute-solvent system was described by a hybrid quantum mechanical and molecular mechanical (QM/MM) method. The reaction path in water was found to deviate largely from that in the gas phase. It was concluded that, in such a reaction including charge separation, TS structure optimization on an FES is inevitable for obtaining valid information about a TS in solution.

Dispersive estimates for rational symbols and local well-posedness of the nonzero energy NV equation. II

NASA Astrophysics Data System (ADS)

Kazeykina, Anna; Muñoz, Claudio

2018-04-01

We continue our study on the Cauchy problem for the two-dimensional Novikov-Veselov (NV) equation, integrable via the inverse scattering transform for the two dimensional Schrödinger operator at a fixed energy parameter. This work is concerned with the more involved case of a positive energy parameter. For the solution of the linearized equation we derive smoothing and Strichartz estimates by combining new estimates for two different frequency regimes, extending our previous results for the negative energy case [18]. The low frequency regime, which our previous result was not able to treat, is studied in detail. At non-low frequencies we also derive improved smoothing estimates with gain of almost one derivative. Then we combine the linear estimates with a Fourier decomposition method and Xs,b spaces to obtain local well-posedness of NV at positive energy in Hs, s > 1/2. Our result implies, in particular, that at least for s > 1/2, NV does not change its behavior from semilinear to quasilinear as energy changes sign, in contrast to the closely related Kadomtsev-Petviashvili equations. As a complement to our LWP results, we also provide some new explicit solutions of NV at zero energy, generalizations of the lumps solutions, which exhibit new and nonstandard long time behavior. In particular, these solutions blow up in infinite time in L2.

Energy distributions in rods and beams

NASA Technical Reports Server (NTRS)

Wohlever, J. C.; Bernhard, R. J.

1989-01-01

A hypothesis proposed by Nefske and Sung (1987) that the mechanical energy flow in acoustic/structural systems can be modeled using a thermal energy flow analogy was tested for both longitudinal vibration in rods and transverse flexural vibrations in beams. It was found that the rod behaves according to the energy flow analogy. However, the beam solutions behaved significantly differently than predicted by the thermal analogy, unless spatially averaged energy and power flow were considered. Otherwise, the beam analysis is restricted to frequencies where the near-field terms in the displacement solution are negligible over most of the beam.

Solution-Processed Cu2Se Nanocrystal Films with Bulk-Like Thermoelectric Performance.

PubMed

Forster, Jason D; Lynch, Jared J; Coates, Nelson E; Liu, Jun; Jang, Hyejin; Zaia, Edmond; Gordon, Madeleine P; Szybowski, Maxime; Sahu, Ayaskanta; Cahill, David G; Urban, Jeffrey J

2017-06-05

Thermoelectric power generation can play a key role in a sustainable energy future by converting waste heat from power plants and other industrial processes into usable electrical power. Current thermoelectric devices, however, require energy intensive manufacturing processes such as alloying and spark plasma sintering. Here, we describe the fabrication of a p-type thermoelectric material, copper selenide (Cu 2 Se), utilizing solution-processing and thermal annealing to produce a thin film that achieves a figure of merit, ZT, which is as high as its traditionally processed counterpart, a value of 0.14 at room temperature. This is the first report of a fully solution-processed nanomaterial achieving performance equivalent to its bulk form and represents a general strategy to reduce the energy required to manufacture advanced energy conversion and harvesting materials.

Sensitivity of inelastic response to numerical integration of strain energy. [for cantilever beam

NASA Technical Reports Server (NTRS)

Kamat, M. P.

1976-01-01

The exact solution to the quasi-static, inelastic response of a cantilever beam of rectangular cross section subjected to a bending moment at the tip is obtained. The material of the beam is assumed to be linearly elastic-linearly strain-hardening. This solution is then compared with three different numerical solutions of the same problem obtained by minimizing the total potential energy using Gaussian quadratures of two different orders and a Newton-Cotes scheme for integrating the strain energy of deformation. Significant differences between the exact dissipative strain energy and its numerical counterpart are emphasized. The consequence of this on the nonlinear transient responses of a beam with solid cross section and that of a thin-walled beam on elastic supports under impulsive loads are examined.

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

NASA Astrophysics Data System (ADS)

Körber, Simon; Trauzettel, Björn; Kashuba, Oleksiy

2018-05-01

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

Quantum models with energy-dependent potentials solvable in terms of exceptional orthogonal polynomials

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

Schulze-Halberg, Axel, E-mail: axgeschu@iun.edu; Department of Physics, Indiana University Northwest, 3400 Broadway, Gary IN 46408; Roy, Pinaki, E-mail: pinaki@isical.ac.in

We construct energy-dependent potentials for which the Schrödinger equations admit solutions in terms of exceptional orthogonal polynomials. Our method of construction is based on certain point transformations, applied to the equations of exceptional Hermite, Jacobi and Laguerre polynomials. We present several examples of boundary-value problems with energy-dependent potentials that admit a discrete spectrum and the corresponding normalizable solutions in closed form.

Reducing Transaction Costs for Energy Efficiency Investments and Analysis of Economic Risk Associated With Building Performance Uncertainties: Small Buildings and Small Portfolios Program

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

Langner, R.; Hendron, B.; Bonnema, E.

2014-08-01

The small buildings and small portfolios (SBSP) sector face a number of barriers that inhibit SBSP owners from adopting energy efficiency solutions. This pilot project focused on overcoming two of the largest barriers to financing energy efficiency in small buildings: disproportionately high transaction costs and unknown or unacceptable risk. Solutions to these barriers can often be at odds, because inexpensive turnkey solutions are often not sufficiently tailored to the unique circumstances of each building, reducing confidence that the expected energy savings will be achieved. To address these barriers, NREL worked with two innovative, forward-thinking lead partners, Michigan Saves and Energi,more » to develop technical solutions that provide a quick and easy process to encourage energy efficiency investments while managing risk. The pilot project was broken into two stages: the first stage focused on reducing transaction costs, and the second stage focused on reducing performance risk. In the first stage, NREL worked with the non-profit organization, Michigan Saves, to analyze the effects of 8 energy efficiency measures (EEMs) on 81 different baseline small office building models in Holland, Michigan (climate zone 5A). The results of this analysis (totaling over 30,000 cases) are summarized in a simple spreadsheet tool that enables users to easily sort through the results and find appropriate small office EEM packages that meet a particular energy savings threshold and are likely to be cost-effective.« less

Resilience in Remote Communities | Integrated Energy Solutions | NREL

Science.gov Websites

community stakeholders, we develop and implement comprehensive road maps for resilience through: Strategic issues Experience developing and deploying integrated energy solutions Specialized facilities and expert Affordable Power in the Developing World Study Shows Philippine Power System Can Achieve 30% and 50

Bouncing cosmological solutions from f(R,T) gravity

NASA Astrophysics Data System (ADS)

Shabani, Hamid; Ziaie, Amir Hadi

2018-05-01

In this work we study classical bouncing solutions in the context of f(R,T)=R+h(T) gravity in a flat FLRW background using a perfect fluid as the only matter content. Our investigation is based on introducing an effective fluid through defining effective energy density and pressure; we call this reformulation as the " effective picture". These definitions have been already introduced to study the energy conditions in f(R,T) gravity. We examine various models to which different effective equations of state, corresponding to different h(T) functions, can be attributed. It is also discussed that one can link between an assumed f(R,T) model in the effective picture and the theories with generalized equation of state ( EoS). We obtain cosmological scenarios exhibiting a nonsingular bounce before and after which the Universe lives within a de-Sitter phase. We then proceed to find general solutions for matter bounce and investigate their properties. We show that the properties of bouncing solution in the effective picture of f(R,T) gravity are as follows: for a specific form of the f(R,T) function, these solutions are without any future singularities. Moreover, stability analysis of the nonsingular solutions through matter density perturbations revealed that except two of the models, the parameters of scalar-type perturbations for the other ones have a slight transient fluctuation around the bounce point and damp to zero or a finite value at late times. Hence these bouncing solutions are stable against scalar-type perturbations. It is possible that all energy conditions be respected by the real perfect fluid, however, the null and the strong energy conditions can be violated by the effective fluid near the bounce event. These solutions always correspond to a maximum in the real matter energy density and a vanishing minimum in the effective density. The effective pressure varies between negative values and may show either a minimum or a maximum.

Analytic regularization of uniform cubic B-spline deformation fields.

PubMed

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

2012-01-01

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

Will Renewable Energy Save Our Planet?

NASA Astrophysics Data System (ADS)

Bojić, Milorad

2010-06-01

This paper discusses some important fundamental issues behind application of renewable energy (RE) to evaluate its impact as a climate change mitigation technology. The discussed issues are the following: definition of renewable energy, concentration of RE by weight and volume, generation of electrical energy and its power at unit area, electrical energy demand per unit area, life time approach vs. layman approach, energy return time, energy return ratio, CO2 return time, energy mix for RES production and use, geographical distribution of RES use, huge scale of energy shift from RES to non-RES, increase in energy consumption, Thermodynamic equilibrium of earth, and probable solutions for energy future of our energy and environmental crisis of today. The future solution (that would enable to human civilization further welfare, and good living, but with lower release of CO2 in atmosphere) may not be only RES. This will rather be an energy mix that may contain nuclear energy, non-nuclear renewable energy, or fossil energy with CO2 sequestration, efficient energy technologies, energy saving, and energy consumption decrease.

A multi-harmonic generalized energy balance method for studying autonomous oscillations of nonlinear conservative systems

NASA Astrophysics Data System (ADS)

Balaji, Nidish Narayanaa; Krishna, I. R. Praveen; Padmanabhan, C.

2018-05-01

The Harmonic Balance Method (HBM) is a frequency-domain based approximation approach used for obtaining the steady state periodic behavior of forced dynamical systems. Intrinsically these systems are non-autonomous and the method offers many computational advantages over time-domain methods when the fundamental period of oscillation is known (generally fixed as the forcing period itself or a corresponding sub-harmonic if such behavior is expected). In the current study, a modified approach, based on He's Energy Balance Method (EBM), is applied to obtain the periodic solutions of conservative systems. It is shown that by this approach, periodic solutions of conservative systems on iso-energy manifolds in the phase space can be obtained very efficiently. The energy level provides the additional constraint on the HBM formulation, which enables the determination of the period of the solutions. The method is applied to the linear harmonic oscillator, a couple of nonlinear oscillators, the elastic pendulum and the Henon-Heiles system. The approach is used to trace the bifurcations of the periodic solutions of the last two, being 2 degree-of-freedom systems demonstrating very rich dynamical behavior. In the process, the advantages offered by the current formulation of the energy balance is brought out. A harmonic perturbation approach is used to evaluate the stability of the solutions for the bifurcation diagram.

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.

Solid-solution CrCoCuFeNi high-entropy alloy thin films synthesized by sputter deposition

DOE PAGES

An, Zhinan; Jia, Haoling; Wu, Yueying; ...

2015-05-04

The concept of high configurational entropy requires that the high-entropy alloys (HEAs) yield single-phase solid solutions. However, phase separations are quite common in bulk HEAs. A five-element alloy, CrCoCuFeNi, was deposited via radio frequency magnetron sputtering and confirmed to be a single-phase solid solution through the high-energy synchrotron X-ray diffraction, energy-dispersive spectroscopy, wavelength-dispersive spectroscopy, and transmission electron microscopy. The formation of the solid-solution phase is presumed to be due to the high cooling rate of the sputter-deposition process.

Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

NASA Astrophysics Data System (ADS)

Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

2017-10-01

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

Conformally symmetric traversable wormholes

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

Boehmer, Christian G.; Harko, Tiberiu; Lobo, Francisco S. N.

2007-10-15

Exact solutions of traversable wormholes are found under the assumption of spherical symmetry and the existence of a nonstatic conformal symmetry, which presents a more systematic approach in searching for exact wormhole solutions. In this work, a wide variety of solutions are deduced by considering choices for the form function, a specific linear equation of state relating the energy density and the pressure anisotropy, and various phantom wormhole geometries are explored. A large class of solutions impose that the spatial distribution of the exotic matter is restricted to the throat neighborhood, with a cutoff of the stress-energy tensor at amore » finite junction interface, although asymptotically flat exact solutions are also found. Using the 'volume integral quantifier', it is found that the conformally symmetric phantom wormhole geometries may, in principle, be constructed by infinitesimally small amounts of averaged null energy condition violating matter. Considering the tidal acceleration traversability conditions for the phantom wormhole geometry, specific wormhole dimensions and the traversal velocity are also deduced.« less

Molecular Simulation Uncovers the Conformational Space of the λ Cro Dimer in Solution

PubMed Central

Ahlstrom, Logan S.; Miyashita, Osamu

2011-01-01

The significant variation among solved structures of the λ Cro dimer suggests its flexibility. However, contacts in the crystal lattice could have stabilized a conformation which is unrepresentative of its dominant solution form. Here we report on the conformational space of the Cro dimer in solution using replica exchange molecular dynamics in explicit solvent. The simulated ensemble shows remarkable correlation with available x-ray structures. Network analysis and a free energy surface reveal the predominance of closed and semi-open dimers, with a modest barrier separating these two states. The fully open conformation lies higher in free energy, indicating that it requires stabilization by DNA or crystal contacts. Most NMR models are found to be unstable conformations in solution. Intersubunit salt bridging between Arg4 and Glu53 during simulation stabilizes closed conformations. Because a semi-open state is among the low-energy conformations sampled in simulation, we propose that Cro-DNA binding may not entail a large conformational change relative to the dominant dimer forms in solution. PMID:22098751

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments.

PubMed

Pham, Tuan Anh; Govoni, Marco; Seidel, Robert; Bradforth, Stephen E; Schwegler, Eric; Galli, Giulia

2017-06-01

Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecular dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of the electronic properties of the solvent and solutes, including excitation energies. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies.

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments

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

Pham, Tuan Anh; Govoni, Marco; Seidel, Robert

Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecularmore » dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of the electronic properties of the solvent and solutes, including excitation energies. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies.« less

Topological transitions in unidirectional flow of nematic liquid crystal

NASA Astrophysics Data System (ADS)

Cummings, Linda; Anderson, Thomas; Mema, Ensela; Kondic, Lou

2015-11-01

Recent experiments by Sengupta et al. (Phys. Rev. Lett. 2013) revealed interesting transitions that can occur in flow of nematic liquid crystal under carefully controlled conditions within a long microfluidic channel of rectangular cross-section, with homeotropic anchoring at the walls. At low flow rates the director field of the nematic adopts a configuration that is dominated by the surface anchoring, being nearly parallel to the channel height direction over most of the cross-section; but at high flow rates there is a transition to a flow-dominated state, where the director configuration at the channel centerline is aligned with the flow (perpendicular to the channel height direction). We analyze simple channel-flow solutions to the Leslie-Ericksen model for nematics. We demonstrate that two solutions exist, at all flow rates, but that there is a transition between the elastic free energies of these solutions: the anchoring-dominated solution has the lowest energy at low flow rates, and the flow-dominated solution has lowest energy at high flow rates. NSF DMS 1211713.

MBSSAS: A code for the computation of margules parameters and equilibrium relations in binary solid-solution aqueous-solution systems

USGS Publications Warehouse

Glynn, P.D.

1991-01-01

The computer code MBSSAS uses two-parameter Margules-type excess-free-energy of mixing equations to calculate thermodynamic equilibrium, pure-phase saturation, and stoichiometric saturation states in binary solid-solution aqueous-solution (SSAS) systems. Lippmann phase diagrams, Roozeboom diagrams, and distribution-coefficient diagrams can be constructed from the output data files, and also can be displayed by MBSSAS (on IBM-PC compatible computers). MBSSAS also will calculate accessory information, such as the location of miscibility gaps, spinodal gaps, critical-mixing points, alyotropic extrema, Henry's law solid-phase activity coefficients, and limiting distribution coefficients. Alternatively, MBSSAS can use such information (instead of the Margules, Guggenheim, or Thompson and Waldbaum excess-free-energy parameters) to calculate the appropriate excess-free-energy of mixing equation for any given SSAS system. ?? 1991.

Generation of energy

DOEpatents

Kalina, Alexander I.

1984-01-01

A method of generating energy which comprises utilizing relatively lower temperature available heat to effect partial distillation of at least portion of a multicomponent working fluid stream at an intermediate pressure to generate working fluid fractions of differing compositions. The fractions are used to produce at least one main rich solution which is relatively enriched with respect to the lower boiling component, and to produce at least one lean solution which is relatively improverished with respect to the lower boiling component. The pressure of the main rich solution is increased whereafter it is evaporated to produce a charged gaseous main working fluid. The main working fluid is expanded to a low pressure level to release energy. The spent low pressure level working fluid is condensed in a main absorption stage by dissolving with cooling in the lean solution to regenerate an initial working fluid for reuse.

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

NASA Technical Reports Server (NTRS)

Farhat, Hamidullah

1990-01-01

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

Improving the treatment of coarse-grain electrostatics: CVCEL.

PubMed

Ceres, N; Lavery, R

2015-12-28

We propose an analytic approach for calculating the electrostatic energy of proteins or protein complexes in aqueous solution. This method, termed CVCEL (Circular Variance Continuum ELectrostatics), is fitted to Poisson calculations and is able to reproduce the corresponding energies for different choices of solute dielectric constant. CVCEL thus treats both solute charge interactions and charge self-energies, and it can also deal with salt solutions. Electrostatic damping notably depends on the degree of solvent exposure of the charges, quantified here in terms of circular variance, a measure that reflects the vectorial distribution of the neighbors around a given center. CVCEL energies can be calculated rapidly and have simple analytical derivatives. This approach avoids the need for calculating effective atomic volumes or Born radii. After describing how the method was developed, we present test results for coarse-grain proteins of different shapes and sizes, using different internal dielectric constants and different salt concentrations and also compare the results with those from simple distance-dependent models. We also show that the CVCEL approach can be used successfully to calculate the changes in electrostatic energy associated with changes in protein conformation or with protein-protein binding.

Solvation of Esters and Ketones in Supercritical CO2.

PubMed

Kajiya, Daisuke; Imanishi, Masayoshi; Saitow, Ken-ichi

2016-02-04

Vibrational Raman spectra for the C═O stretching modes of three esters with different functional groups (methyl, a single phenyl, and two phenyl groups) were measured in supercritical carbon dioxide (scCO2). The results were compared with Raman spectra for three ketones involving the same functional groups, measured at the same thermodynamic states in scCO2. The peak frequencies of the Raman spectra of these six solute molecules were analyzed by decomposition into the attractive and repulsive energy components, based on the perturbed hard-sphere theory. For all solute molecules, the attractive energy is greater than the repulsive energy. In particular, a significant difference in the attractive energies of the ester-CO2 and ketone-CO2 systems was observed when the methyl group is attached to the ester or ketone. This difference was significantly reduced in the solute systems with a single phenyl group and was completely absent in those with two phenyl groups. The optimized structures among the solutes and CO2 molecules based on quantum chemical calculations indicate that greater attractive energy is obtained for a system where the oxygen atom of the ester is solvated by CO2 molecules.

Methods for applying microchannels to separate methane using liquid absorbents, especially ionic liquid absorbents from a mixture comprising methane and nitrogen

DOEpatents

Tonkovich, Anna Lee Y [Dublin, OH; Litt, Robert D [Westerville, OH; Dongming, Qiu [Dublin, OH; Silva, Laura J [Plain City, OH; Lamont, Micheal Jay [Plain City, OH; Fanelli, Maddalena [Plain City, OH; Simmons, Wayne W [Plain city, OH; Perry, Steven [Galloway, OH

2011-10-04

Methods of using microchannel separation systems including absorbents to improve thermal efficiency and reduce parasitic power loss. Energy is typically added to desorb methane and then energy or heat is removed to absorb methane using a working solution. The working solution or absorbent may comprise an ionic liquid, or other fluids that demonstrate a difference in affinity between methane and nitrogen in a solution.

The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force.

PubMed

Cui, Di; Zhang, Bin W; Matubayasi, Nobuyuki; Levy, Ronald M

2018-02-13

Classical density functional theory (DFT) can be used to relate the thermodynamic properties of solutions to the indirect solvent mediated part of the solute-solvent potential of mean force (PMF). Standard, but powerful numerical methods can be used to estimate the solute-solvent PMF from which the indirect part can be extracted. In this work we show how knowledge of the direct and indirect parts of the solute-solvent PMF for water at the interface of a protein receptor can be used to gain insights about how to design tighter binding ligands. As we show, the indirect part of the solute-solvent PMF is equal to the sum of the 1-body (energy + entropy) terms in the inhomogeneous solvation theory (IST) expansion of the solvation free energy. To illustrate the effect of displacing interfacial water molecules with particular direct/indirect PMF signatures on the binding of ligands, we carry out simulations of protein binding with several pairs of congeneric ligands. We show that interfacial water locations that contribute favorably or unfavorably at the 1-body level (energy + entropy) to the solvation free energy of the solute can be targeted as part of the ligand design process. Water locations where the indirect PMF is larger in magnitude provide better targets for displacement when adding a functional group to a ligand core.

Building America FY 2016 Annual Report: Building America Is Driving Real Solutions in the Race to Zero Energy Homes -- Appendix

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

Farrar, Sara; Rothgeb, Stacey; Polly, Ben

This document is a set of appendices presenting technical discussion and references as a companion to the 'Building America FY 2016 Annual Report: Building America Is Driving Real Solutions in the Race to Zero Energy Homes' publication.

Energy-efficient approach to minimizing the energy consumption in an extended job-shop scheduling problem

NASA Astrophysics Data System (ADS)

Tang, Dunbing; Dai, Min

2015-09-01

The traditional production planning and scheduling problems consider performance indicators like time, cost and quality as optimization objectives in manufacturing processes. However, environmentally-friendly factors like energy consumption of production have not been completely taken into consideration. Against this background, this paper addresses an approach to modify a given schedule generated by a production planning and scheduling system in a job shop floor, where machine tools can work at different cutting speeds. It can adjust the cutting speeds of the operations while keeping the original assignment and processing sequence of operations of each job fixed in order to obtain energy savings. First, the proposed approach, based on a mixed integer programming mathematical model, changes the total idle time of the given schedule to minimize energy consumption in the job shop floor while accepting the optimal solution of the scheduling objective, makespan. Then, a genetic-simulated annealing algorithm is used to explore the optimal solution due to the fact that the problem is strongly NP-hard. Finally, the effectiveness of the approach is performed smalland large-size instances, respectively. The experimental results show that the approach can save 5%-10% of the average energy consumption while accepting the optimal solution of the makespan in small-size instances. In addition, the average maximum energy saving ratio can reach to 13%. And it can save approximately 1%-4% of the average energy consumption and approximately 2.4% of the average maximum energy while accepting the near-optimal solution of the makespan in large-size instances. The proposed research provides an interesting point to explore an energy-aware schedule optimization for a traditional production planning and scheduling problem.

Revisiting first type self-similar solutions of explosions containing ultrarelativistic shocks

NASA Astrophysics Data System (ADS)

Tian, Jun

2018-05-01

We revisit the first type self-similar solutions for ultrarelativistic shock waves produced by explosions propagating into cold external medium whose density profile decreases with radius as ρ ∝ r-k. The first-type solutions proposed by Blandford and McKee (hereafter BM solution) conforms to the global conservation of energy and applies when k < 4. They have been found to be invalid when k > 17/4 because of the divergence of total energy contained in the shocked fluids. So far no attention has been paid to the particle number. We use the BM solution to calculate the total particle number traversed by the shock and find that it diverges when k > 3. This is inconsistent with the finite particles in the surrounding medium. We propose a possible solution when k > 3 based on the conservation of particle number and discuss its implication for the second-type solutions.

NREL and CSIRO Validating Advanced Microgrid Control Solution | Energy

Science.gov Websites

Organisation NREL and CSIRO Validating Advanced Microgrid Control Solution Australia's Commonwealth Scientific microgrid control solution. This technology helps hybrid microgrids to automatically recognize when solar

Passive and active plasma deceleration for the compact disposal of electron beams

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

Bonatto, A., E-mail: abonatto@lbl.gov; CAPES Foundation, Ministry of Education of Brazil, Brasília, DF 700040-020; Schroeder, C. B.

2015-08-15

Plasma-based decelerating schemes are investigated as compact alternatives for the disposal of high-energy beams (beam dumps). Analytical solutions for the energy loss of electron beams propagating in passive and active (laser-driven) schemes are derived. These solutions, along with numerical modeling, are used to investigate the evolution of the electron distribution, including energy chirp and total beam energy. In the active beam dump scheme, a laser-driver allows a more homogeneous beam energy extraction and drastically reduces the energy chirp observed in the passive scheme. These concepts could benefit applications requiring overall compactness, such as transportable light sources, or facilities operating atmore » high beam power.« less

The wet solidus of silica: predictions from the scaled particle theory and polarized continuum model.

PubMed

Ottonello, G; Richet, P; Vetuschi Zuccolini, M

2015-02-07

We present an application of the Scaling Particle Theory (SPT) coupled with an ab initio assessment of the electronic, dispersive, and repulsive energy terms based on the Polarized Continuum Model (PCM) aimed at reproducing the observed solubility behavior of OH2 over the entire compositional range from pure molten silica to pure water and wide pressure and temperature regimes. It is shown that the solution energy is dominated by cavitation terms, mainly entropic in nature, which cause a large negative solution entropy and a consequent marked increase of gas phase fugacity with increasing temperatures. Besides, the solution enthalpy is negative and dominated by electrostatic terms which depict a pseudopotential well whose minimum occurs at a low water fraction (XH2O) of about 6 mol. %. The fine tuning of the solute-solvent interaction is achieved through very limited adjustments of the electrostatic scaling factor γel which, in pure water, is slightly higher than the nominal value (i.e., γel  =  1.224 against 1.2), it attains its minimum at low H2O content (γel = 0.9958) and then rises again at infinite dilution (γel   =  1.0945). The complex solution behavior is interpreted as due to the formation of energetically efficient hydrogen bonding when OH functionals are in appropriate amount and relative positioning with respect to the discrete OH2 molecules, reinforcing in this way the nominal solute-solvent inductive interaction. The interaction energy derived from the SPT-PCM calculations is then recast in terms of a sub-regular Redlich-Kister expansion of appropriate order whereas the thermodynamic properties of the H2O component at its standard state (1-molal solution referred to infinite dilution) are calculated from partial differentiation of the solution energy over the intensive variables.

On the time to steady state: insights from numerical modeling

NASA Astrophysics Data System (ADS)

Goren, L.; Willett, S.; McCoy, S. W.; Perron, J.

2013-12-01

How fast do fluvial landscapes approach steady state after an application of tectonic or climatic perturbation? While theory and some numerical models predict that the celerity of the advective wave (knickpoint) controls the response time for perturbations, experiments and other landscape evolution models demonstrate that the time to steady state is much longer than the theoretically predicted response time. We posit that the longevity of transient features and the time to steady state are controlled by the stability of the topology and geometry of channel networks. Evolution of a channel network occurs by a combination of discrete capture events and continuous migration of water divides, processes, which are difficult to represent accurately in landscape evolution models. We therefore address the question of the time to steady state using the DAC landscape evolution model that solves accurately for the location of water divides, using a combination of analytical solution for hillslopes and low-order channels together with a numerical solution for higher order channels. DAC also includes an explicit capture criterion. We have tested fundamental predictions from DAC and show that modeled networks reproduce natural network characteristics such as the Hack's exponent and coefficient and the fractal dimension. We define two steady-state criteria: a topographic steady state, defined by global, pointwise steady elevation, and a topological steady state defined as the state in which no further reorganization of the drainage network takes place. Analyzing block uplift simulations, we find that the time to achieve either topographic or topological steady state exceeds by an order of magnitude the theoretical response time of the fluvial network. The longevity of the transient state is the result of the area feedback, by which, migration of a divide changes the local contributing area. This change propagates downstream as a slope adjustment, forcing further divide migrations and area change in adjacent tributaries and basins. In order to characterize the evolution of the drainage network on its way to steady state, we define a proxy to steady state elevation, χ, which is also the characteristic parameter of the transient stream power PDE. Through simulations of tectonic tilting we find that reorganization tends to minimize moments of the χ distribution of the landscape and of Δχ across divides.

Solution-Processed Cu 2Se Nanocrystal Films with Bulk-Like Thermoelectric Performance

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

Forster, Jason D.; Lynch, Jared J.; Coates, Nelson E.

Thermoelectric power generation can play a key role in a sustainable energy future by converting waste heat from power plants and other industrial processes into usable electrical power. Current thermoelectric devices, however, require energy intensive manufacturing processes such as alloying and spark plasma sintering. Here, we describe the fabrication of a p-type thermoelectric material, copper selenide (Cu 2 Se), utilizing solution-processing and thermal annealing to produce a thin film that achieves a figure of merit, ZT, which is as high as its traditionally processed counterpart, a value of 0.14 at room temperature. This is the first report of amore » fully solution-processed nanomaterial achieving performance equivalent to its bulk form and represents a general strategy to reduce the energy required to manufacture advanced energy conversion and harvesting materials.« less

Solution-Processed Cu 2Se Nanocrystal Films with Bulk-Like Thermoelectric Performance

DOE PAGES

Forster, Jason D.; Lynch, Jared J.; Coates, Nelson E.; ...

2017-06-05

Thermoelectric power generation can play a key role in a sustainable energy future by converting waste heat from power plants and other industrial processes into usable electrical power. Current thermoelectric devices, however, require energy intensive manufacturing processes such as alloying and spark plasma sintering. Here, we describe the fabrication of a p-type thermoelectric material, copper selenide (Cu 2 Se), utilizing solution-processing and thermal annealing to produce a thin film that achieves a figure of merit, ZT, which is as high as its traditionally processed counterpart, a value of 0.14 at room temperature. This is the first report of amore » fully solution-processed nanomaterial achieving performance equivalent to its bulk form and represents a general strategy to reduce the energy required to manufacture advanced energy conversion and harvesting materials.« less

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.

Coefficients of interphase distribution and Gibbs energy of the transfer of nicotinic acid from water into aqueous solutions of ethanol and dimethylsulfoxide

NASA Astrophysics Data System (ADS)

Grazhdan, K. V.; Gamov, G. A.; Dushina, S. V.; Sharnin, V. A.

2012-11-01

Coefficients of the interphase distribution of nicotinic acid are determined in aqueous solution systems of ethanol-hexane and DMSO-hexane at 25.0 ± 0.1°C. They are used to calculate the Gibbs energy of the transfer of nicotinic acid from water into aqueous solutions of ethanol and dimethylsulfoxide. The Gibbs energy values for the transfer of the molecular and zwitterionic forms of nicotinic acid are obtained by means of UV spectroscopy. The diametrically opposite effect of the composition of binary solvents on the transfer of the molecular and zwitterionic forms of nicotinic acid is noted.

A note on blowup of smooth solutions for relativistic Euler equations with infinite initial energy

NASA Astrophysics Data System (ADS)

Dong, Jianwei; Zhu, Junhui

2018-04-01

We study the singularity formation of smooth solutions of the relativistic Euler equations in (3+1)-dimensional spacetime for infinite initial energy. We prove that the smooth solution blows up in finite time provided that the radial component of the initial generalized momentum is sufficiently large without the conditions M(0)>0 and s2<1/3c2 , which were two key constraints stated in Pan and Smoller (Commun Math Phys 262:729-755, 2006).

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

PubMed Central

Hu, Hao; Yang, Weitao

2013-01-01

Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. PMID:24146439

Research Staff | Integrated Energy Solutions | NREL

Science.gov Websites

Ricardo.Castillo@nrel.gov 303-384-7452 Chamberlain, Kyle Post Graduate Researcher Kyle.Chamberlain@nrel.gov 303-275 Researcher-Land Reuse & Arctic Energy Solutions Gail.Mosey@nrel.gov 303-384-7356 Mow, Benjamin Post Peterson, Zachary Post Graduate Researcher - Grid Modernization Zachary.Peterson@nrel.gov 303-275-4949

75 FR 49515 - Notice of Availability of the Final Environmental Impact Statement for the Chevron Energy...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-13

... megawatt (MW) solar photovoltaic project which would connect to an existing Southern California Edison 33... Solutions Lucerne Valley Solar Project, California and the Proposed Amendment to the California Desert... Chevron Energy Solutions Lucerne Valley Solar Project and by this notice is announcing its availability...

Solitons of shallow-water models from energy-dependent spectral problems

NASA Astrophysics Data System (ADS)

Haberlin, Jack; Lyons, Tony

2018-01-01

The current work investigates the soliton solutions of the Kaup-Boussinesq equation using the inverse scattering transform method. We outline the construction of the Riemann-Hilbert problem for a pair of energy-dependent spectral problems for the system, which we then use to construct the solution of this hydrodynamic system.

Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy

NASA Astrophysics Data System (ADS)

Ren, Fei; Yin, Wen; Yu, Quanzhi; Jia, Xuejun; Zhao, Zongfang; Wang, Baotian

2017-08-01

Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals.

Energy dispersive X-ray fluorescence determination of cadmium in uranium matrix using Cd Kα line excited by continuum

NASA Astrophysics Data System (ADS)

Dhara, Sangita; Misra, N. L.; Aggarwal, S. K.; Venugopal, V.

2010-06-01

An energy dispersive X-ray fluorescence method for determination of cadmium (Cd) in uranium (U) matrix using continuum source of excitation was developed. Calibration and sample solutions of cadmium, with and without uranium were prepared by mixing different volumes of standard solutions of cadmium and uranyl nitrate, both prepared in suprapure nitric acid. The concentration of Cd in calibration solutions and samples was in the range of 6 to 90 µg/mL whereas the concentration of Cd with respect to U ranged from 90 to 700 µg/g of U. From the calibration solutions and samples containing uranium, the major matrix uranium was selectively extracted using 30% tri-n-butyl phosphate in dodecane. Fixed volumes (1.5 mL) of aqueous phases thus obtained were taken directly in specially designed in-house fabricated leak proof Perspex sample cells for the energy dispersive X-ray fluorescence measurements and calibration plots were made by plotting Cd Kα intensity against respective Cd concentration. For the calibration solutions not having uranium, the energy dispersive X-ray fluorescence spectra were measured without any extraction and Cd calibration plots were made accordingly. The results obtained showed a precision of 2% (1 σ) and the results deviated from the expected values by < 4% on average.

Porous elastic system with nonlinear damping and sources terms

NASA Astrophysics Data System (ADS)

Freitas, Mirelson M.; Santos, M. L.; Langa, José A.

2018-02-01

We study the long-time behavior of porous-elastic system, focusing on the interplay between nonlinear damping and source terms. The sources may represent restoring forces, but may also be focusing thus potentially amplifying the total energy which is the primary scenario of interest. By employing nonlinear semigroups and the theory of monotone operators, we obtain several results on the existence of local and global weak solutions, and uniqueness of weak solutions. Moreover, we prove that such unique solutions depend continuously on the initial data. Under some restrictions on the parameters, we also prove that every weak solution to our system blows up in finite time, provided the initial energy is negative and the sources are more dominant than the damping in the system. Additional results are obtained via careful analysis involving the Nehari Manifold. Specifically, we prove the existence of a unique global weak solution with initial data coming from the "good" part of the potential well. For such a global solution, we prove that the total energy of the system decays exponentially or algebraically, depending on the behavior of the dissipation in the system near the origin. We also prove the existence of a global attractor.

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

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

Jiang, Hao; Adidharma, Hertanto, E-mail: adidharm@uwyo.edu

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must thereforemore » be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.« less

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

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

Jakobtorweihen, S., E-mail: jakobtorweihen@tuhh.de; Ingram, T.; Gerlach, T.

2014-07-28

Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realisticmore » solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.« less

Sugar assimilation and digestive efficiency in Wahlberg's epauletted fruit bat (Epomophorus wahlbergi).

PubMed

Downs, Colleen T; Mqokeli, Babalwa; Singh, Preshnee

2012-03-01

Fruit- and nectar-feeding bats have high energy demands because of the cost of flight, and sugar is a good fuel because it is easily digested and absorbed. This study investigated the digestive efficiency of different sugars at different concentrations in Wahlberg's epauletted fruit bat (Epomophorus wahlbergi). We predicted that the sugar type and concentration would affect the total amount of solution consumed, while the total energy gained and the apparent assimilation efficiency would be high, irrespective of sugar type or concentration. Equicaloric solutions of two sugar types, glucose and sucrose, at low (10%), medium (15%) and high (25%) concentrations were offered in separate trials to bats. Total amount of solution consumed, total energy gained from each solution, and apparent assimilation efficiency, were measured. Bats had higher total volumetric intake of glucose and sucrose at the low concentrations than at the higher concentrations. However, bats maintained similar total energy intake on the respective glucose and sucrose concentrations. Bats were found to have high assimilation efficiencies on both glucose and sucrose irrespective of concentration. As bats used both sugars efficiently to maximize and maintain energy gain, it is expected that they feed opportunistically on fruit in the wild depending on temporal and spatial availability to obtain their energy requirements. Furthermore, fruit with high sucrose or glucose content will be consumed. Copyright © 2011 Elsevier Inc. All rights reserved.

Holographic stress-energy tensor near the Cauchy horizon inside a rotating black hole

NASA Astrophysics Data System (ADS)

Ishibashi, Akihiro; Maeda, Kengo; Mefford, Eric

2017-07-01

We investigate a stress-energy tensor for a conformal field theory (CFT) at strong coupling inside a small five-dimensional rotating Myers-Perry black hole with equal angular momenta by using the holographic method. As a gravitational dual, we perturbatively construct a black droplet solution by applying the "derivative expansion" method, generalizing the work of Haddad [Classical Quantum Gravity 29, 245001 (2012), 10.1088/0264-9381/29/24/245001] and analytically compute the holographic stress-energy tensor for our solution. We find that the stress-energy tensor is finite at both the future and past outer (event) horizons and that the energy density is negative just outside the event horizons due to the Hawking effect. Furthermore, we apply the holographic method to the question of quantum instability of the Cauchy horizon since, by construction, our black droplet solution also admits a Cauchy horizon inside. We analytically show that the null-null component of the holographic stress-energy tensor negatively diverges at the Cauchy horizon, suggesting that a singularity appears there, in favor of strong cosmic censorship.

Solar Assisted Ground Source Heat Pump Performance in Nearly Zero Energy Building in Baltic Countries

NASA Astrophysics Data System (ADS)

Januševičius, Karolis; Streckienė, Giedrė

2013-12-01

In near zero energy buildings (NZEB) built in Baltic countries, heat production systems meet the challenge of large share domestic hot water demand and high required heating capacity. Due to passive solar design, cooling demand in residential buildings also needs an assessment and solution. Heat pump systems are a widespread solution to reduce energy use. A combination of heat pump and solar thermal collectors helps to meet standard requirements and increases the share of renewable energy use in total energy balance of country. The presented paper describes a simulation study of solar assisted heat pump systems carried out in TRNSYS. The purpose of this simulation was to investigate how the performance of a solar assisted heat pump combination varies in near zero energy building. Results of three systems were compared to autonomous (independent) systems simulated performance. Different solar assisted heat pump design solutions with serial and parallel solar thermal collector connections to the heat pump loop were modelled and a passive cooling possibility was assessed. Simulations were performed for three Baltic countries: Lithuania, Latvia and Estonia.

Firmware Development Improves System Efficiency

NASA Technical Reports Server (NTRS)

Chern, E. James; Butler, David W.

1993-01-01

Most manufacturing processes require physical pointwise positioning of the components or tools from one location to another. Typical mechanical systems utilize either stop-and-go or fixed feed-rate procession to accomplish the task. The first approach achieves positional accuracy but prolongs overall time and increases wear on the mechanical system. The second approach sustains the throughput but compromises positional accuracy. A computer firmware approach has been developed to optimize this point wise mechanism by utilizing programmable interrupt controls to synchronize engineering processes 'on the fly'. This principle has been implemented in an eddy current imaging system to demonstrate the improvement. Software programs were developed that enable a mechanical controller card to transmit interrupts to a system controller as a trigger signal to initiate an eddy current data acquisition routine. The advantages are: (1) optimized manufacturing processes, (2) increased throughput of the system, (3) improved positional accuracy, and (4) reduced wear and tear on the mechanical system.

An Automatic Registration Algorithm for 3D Maxillofacial Model

NASA Astrophysics Data System (ADS)

Qiu, Luwen; Zhou, Zhongwei; Guo, Jixiang; Lv, Jiancheng

2016-09-01

3D image registration aims at aligning two 3D data sets in a common coordinate system, which has been widely used in computer vision, pattern recognition and computer assisted surgery. One challenging problem in 3D registration is that point-wise correspondences between two point sets are often unknown apriori. In this work, we develop an automatic algorithm for 3D maxillofacial models registration including facial surface model and skull model. Our proposed registration algorithm can achieve a good alignment result between partial and whole maxillofacial model in spite of ambiguous matching, which has a potential application in the oral and maxillofacial reparative and reconstructive surgery. The proposed algorithm includes three steps: (1) 3D-SIFT features extraction and FPFH descriptors construction; (2) feature matching using SAC-IA; (3) coarse rigid alignment and refinement by ICP. Experiments on facial surfaces and mandible skull models demonstrate the efficiency and robustness of our algorithm.

Heritability maps of human face morphology through large-scale automated three-dimensional phenotyping

NASA Astrophysics Data System (ADS)

Tsagkrasoulis, Dimosthenis; Hysi, Pirro; Spector, Tim; Montana, Giovanni

2017-04-01

The human face is a complex trait under strong genetic control, as evidenced by the striking visual similarity between twins. Nevertheless, heritability estimates of facial traits have often been surprisingly low or difficult to replicate. Furthermore, the construction of facial phenotypes that correspond to naturally perceived facial features remains largely a mystery. We present here a large-scale heritability study of face geometry that aims to address these issues. High-resolution, three-dimensional facial models have been acquired on a cohort of 952 twins recruited from the TwinsUK registry, and processed through a novel landmarking workflow, GESSA (Geodesic Ensemble Surface Sampling Algorithm). The algorithm places thousands of landmarks throughout the facial surface and automatically establishes point-wise correspondence across faces. These landmarks enabled us to intuitively characterize facial geometry at a fine level of detail through curvature measurements, yielding accurate heritability maps of the human face (www.heritabilitymaps.info).

Optical Processing of Speckle Images with Bacteriorhodopsin for Pattern Recognition

NASA Technical Reports Server (NTRS)

Downie, John D.; Tucker, Deanne (Technical Monitor)

1994-01-01

Logarithmic processing of images with multiplicative noise characteristics can be utilized to transform the image into one with an additive noise distribution. This simplifies subsequent image processing steps for applications such as image restoration or correlation for pattern recognition. One particularly common form of multiplicative noise is speckle, for which the logarithmic operation not only produces additive noise, but also makes it of constant variance (signal-independent). We examine the optical transmission properties of some bacteriorhodopsin films here and find them well suited to implement such a pointwise logarithmic transformation optically in a parallel fashion. We present experimental results of the optical conversion of speckle images into transformed images with additive, signal-independent noise statistics using the real-time photochromic properties of bacteriorhodopsin. We provide an example of improved correlation performance in terms of correlation peak signal-to-noise for such a transformed speckle image.

A method for validation of finite element forming simulation on basis of a pointwise comparison of distance and curvature

NASA Astrophysics Data System (ADS)

Dörr, Dominik; Joppich, Tobias; Schirmaier, Fabian; Mosthaf, Tobias; Kärger, Luise; Henning, Frank

2016-10-01

Thermoforming of continuously fiber reinforced thermoplastics (CFRTP) is ideally suited to thin walled and complex shaped products. By means of forming simulation, an initial validation of the producibility of a specific geometry, an optimization of the forming process and the prediction of fiber-reorientation due to forming is possible. Nevertheless, applied methods need to be validated. Therefor a method is presented, which enables the calculation of error measures for the mismatch between simulation results and experimental tests, based on measurements with a conventional coordinate measuring device. As a quantitative measure, describing the curvature is provided, the presented method is also suitable for numerical or experimental sensitivity studies on wrinkling behavior. The applied methods for forming simulation, implemented in Abaqus explicit, are presented and applied to a generic geometry. The same geometry is tested experimentally and simulation and test results are compared by the proposed validation method.

On the error in the nucleus-centered multipolar expansion of molecular electron density and its topology: A direct-space computational study.

PubMed

Michael, J Robert; Koritsanszky, Tibor

2017-05-28

The convergence of nucleus-centered multipolar expansion of the quantum-chemical electron density (QC-ED), gradient, and Laplacian is investigated in terms of numerical radial functions derived by projecting stockholder atoms onto real spherical harmonics at each center. The partial sums of this exact one-center expansion are compared with the corresponding Hansen-Coppens pseudoatom (HC-PA) formalism [Hansen, N. K. and Coppens, P., "Testing aspherical atom refinements on small-molecule data sets," Acta Crystallogr., Sect. A 34, 909-921 (1978)] commonly utilized in experimental electron density studies. It is found that the latter model, due to its inadequate radial part, lacks pointwise convergence and fails to reproduce the local topology of the target QC-ED even at a high-order expansion. The significance of the quantitative agreement often found between HC-PA-based (quadrupolar-level) experimental and extended-basis QC-EDs can thus be challenged.

Method for mapping a natural gas leak

DOEpatents

Reichardt, Thomas A [Livermore, CA; Luong, Amy Khai [Dublin, CA; Kulp, Thomas J [Livermore, CA; Devdas, Sanjay [Albany, CA

2009-02-03

A system is described that is suitable for use in determining the location of leaks of gases having a background concentration. The system is a point-wise backscatter absorption gas measurement system that measures absorption and distance to each point of an image. The absorption measurement provides an indication of the total amount of a gas of interest, and the distance provides an estimate of the background concentration of gas. The distance is measured from the time-of-flight of laser pulse that is generated along with the absorption measurement light. The measurements are formatted into an image of the presence of gas in excess of the background. Alternatively, an image of the scene is superimposed on the image of the gas to aid in locating leaks. By further modeling excess gas as a plume having a known concentration profile, the present system provides an estimate of the maximum concentration of the gas of interest.

Natural gas leak mapper

DOEpatents

Reichardt, Thomas A [Livermore, CA; Luong, Amy Khai [Dublin, CA; Kulp, Thomas J [Livermore, CA; Devdas, Sanjay [Albany, CA

2008-05-20

A system is described that is suitable for use in determining the location of leaks of gases having a background concentration. The system is a point-wise backscatter absorption gas measurement system that measures absorption and distance to each point of an image. The absorption measurement provides an indication of the total amount of a gas of interest, and the distance provides an estimate of the background concentration of gas. The distance is measured from the time-of-flight of laser pulse that is generated along with the absorption measurement light. The measurements are formated into an image of the presence of gas in excess of the background. Alternatively, an image of the scene is superimosed on the image of the gas to aid in locating leaks. By further modeling excess gas as a plume having a known concentration profile, the present system provides an estimate of the maximum concentration of the gas of interest.

Image denoising in mixed Poisson-Gaussian noise.

PubMed

Luisier, Florian; Blu, Thierry; Unser, Michael

2011-03-01

We propose a general methodology (PURE-LET) to design and optimize a wide class of transform-domain thresholding algorithms for denoising images corrupted by mixed Poisson-Gaussian noise. We express the denoising process as a linear expansion of thresholds (LET) that we optimize by relying on a purely data-adaptive unbiased estimate of the mean-squared error (MSE), derived in a non-Bayesian framework (PURE: Poisson-Gaussian unbiased risk estimate). We provide a practical approximation of this theoretical MSE estimate for the tractable optimization of arbitrary transform-domain thresholding. We then propose a pointwise estimator for undecimated filterbank transforms, which consists of subband-adaptive thresholding functions with signal-dependent thresholds that are globally optimized in the image domain. We finally demonstrate the potential of the proposed approach through extensive comparisons with state-of-the-art techniques that are specifically tailored to the estimation of Poisson intensities. We also present denoising results obtained on real images of low-count fluorescence microscopy.

Behaviour of Lyapunov exponents near crisis points in the dissipative standard map

NASA Astrophysics Data System (ADS)

Pompe, B.; Leven, R. W.

1988-11-01

We numerically study the behaviour of the largest Lyapunov characteristic exponent λ1 in dependence on a control parameter in the 2D standard map with dissipation. In order to investigate the system's motion in parameter intervals slightly above crisis points we introduce "partial" Lyapunov exponents which characterize the average exponential divergence of nearby orbits on a semi-attractor at a boundary crisis and on distinct parts of a "large" chaotic attractor near an interior crisis. In the former case we find no significant difference between λ1 in the pre-crisis regime and the partial Lyapunov exponent describing transient chaotic motions slightly above the crisis. For the latter case we give a quantitative description of the drastic increase of λ1. Moreover, a formula which connects the critical exponent of a chaotic transient above a boundary crisis with a pointwise dimension is derived.

Indirect boundary force measurements in beam-like structures using a derivative estimator

NASA Astrophysics Data System (ADS)

Chesne, Simon

2014-12-01

This paper proposes a new method for the identification of boundary forces (shear force or bending moment) in a beam, based on displacement measurements. The problem is considered in terms of the determination of the boundary spatial derivatives of transverse displacements. By assuming the displacement fields to be approximated by Taylor expansions in a domain close to the boundaries, the spatial derivatives can be estimated using specific point-wise derivative estimators. This approach makes it possible to extract the derivatives using a weighted spatial integration of the displacement field. Following the theoretical description, numerical simulations made with exact and noisy data are used to determine the relationship between the size of the integration domain and the wavelength of the vibrations. The simulations also highlight the self-regularization of the technique. Experimental measurements demonstrate the feasibility and accuracy of the proposed method.

Poloidal flux profile reconstruction from pointwise measurements via extended Kalman filtering in the DIII-D Tokamak

DOE PAGES

Wang, Hexiang; Barton, Justin E.; Schuster, Eugenio

2015-09-01

The accuracy of the internal states of a tokamak, which usually cannot be measured directly, is of crucial importance for feedback control of the plasma dynamics. A first-principles-driven plasma response model could provide an estimation of the internal states given the boundary conditions on the magnetic axis and at plasma boundary. However, the estimation would highly depend on initial conditions, which may not always be known, disturbances, and non-modeled dynamics. Here in this work, a closed-loop state observer for the poloidal magnetic flux is proposed based on a very limited set of real-time measurements by following an Extended Kalman Filteringmore » (EKF) approach. Comparisons between estimated and measured magnetic flux profiles are carried out for several discharges in the DIII-D tokamak. The experimental results illustrate the capability of the proposed observer in dealing with incorrect initial conditions and measurement noise.« less

Hypercyclic subspaces for Frechet space operators

NASA Astrophysics Data System (ADS)

Petersson, Henrik

2006-07-01

A continuous linear operator is hypercyclic if there is an such that the orbit {Tnx} is dense, and such a vector x is said to be hypercyclic for T. Recent progress show that it is possible to characterize Banach space operators that have a hypercyclic subspace, i.e., an infinite dimensional closed subspace of, except for zero, hypercyclic vectors. The following is known to hold: A Banach space operator T has a hypercyclic subspace if there is a sequence (ni) and an infinite dimensional closed subspace such that T is hereditarily hypercyclic for (ni) and Tni->0 pointwise on E. In this note we extend this result to the setting of Frechet spaces that admit a continuous norm, and study some applications for important function spaces. As an application we also prove that any infinite dimensional separable Frechet space with a continuous norm admits an operator with a hypercyclic subspace.

Estimation of two ordered mean residual lifetime functions.

PubMed

Ebrahimi, N

1993-06-01

In many statistical studies involving failure data, biometric mortality data, and actuarial data, mean residual lifetime (MRL) function is of prime importance. In this paper we introduce the problem of nonparametric estimation of a MRL function on an interval when this function is bounded from below by another such function (known or unknown) on that interval, and derive the corresponding two functional estimators. The first is to be used when there is a known bound, and the second when the bound is another MRL function to be estimated independently. Both estimators are obtained by truncating the empirical estimator discussed by Yang (1978, Annals of Statistics 6, 112-117). In the first case, it is truncated at a known bound; in the second, at a point somewhere between the two empirical estimates. Consistency of both estimators is proved, and a pointwise large-sample distribution theory of the first estimator is derived.

Path integrals, supersymmetric quantum mechanics, and the Atiyah-Singer index theorem for twisted Dirac

NASA Astrophysics Data System (ADS)

Fine, Dana S.; Sawin, Stephen

2017-01-01

Feynman's time-slicing construction approximates the path integral by a product, determined by a partition of a finite time interval, of approximate propagators. This paper formulates general conditions to impose on a short-time approximation to the propagator in a general class of imaginary-time quantum mechanics on a Riemannian manifold which ensure that these products converge. The limit defines a path integral which agrees pointwise with the heat kernel for a generalized Laplacian. The result is a rigorous construction of the propagator for supersymmetric quantum mechanics, with potential, as a path integral. Further, the class of Laplacians includes the square of the twisted Dirac operator, which corresponds to an extension of N = 1/2 supersymmetric quantum mechanics. General results on the rate of convergence of the approximate path integrals suffice in this case to derive the local version of the Atiyah-Singer index theorem.

On the error in the nucleus-centered multipolar expansion of molecular electron density and its topology: A direct-space computational study

NASA Astrophysics Data System (ADS)

Michael, J. Robert; Koritsanszky, Tibor

2017-05-01

The convergence of nucleus-centered multipolar expansion of the quantum-chemical electron density (QC-ED), gradient, and Laplacian is investigated in terms of numerical radial functions derived by projecting stockholder atoms onto real spherical harmonics at each center. The partial sums of this exact one-center expansion are compared with the corresponding Hansen-Coppens pseudoatom (HC-PA) formalism [Hansen, N. K. and Coppens, P., "Testing aspherical atom refinements on small-molecule data sets," Acta Crystallogr., Sect. A 34, 909-921 (1978)] commonly utilized in experimental electron density studies. It is found that the latter model, due to its inadequate radial part, lacks pointwise convergence and fails to reproduce the local topology of the target QC-ED even at a high-order expansion. The significance of the quantitative agreement often found between HC-PA-based (quadrupolar-level) experimental and extended-basis QC-EDs can thus be challenged.

Equilibrium defects and solute site preferences in intermetallics: I. thermodynamics

NASA Astrophysics Data System (ADS)

Collins, Gary S.; Zacate, Matthew O.

2001-03-01

A model was developed to describe equilibrium defects and site preferences of dilute solute atoms in compounds having the CsCl and Ni_2Al3 structures. Equilibrium defects considered were combinations of elementary point defects that preserve the composition. Equilibria among possible defect combinations were combined with appropriate equations of constraint to obtain defect concentrations as a function of temperature and possible deviation from the stoichiometric composition. As an application, site-energies of defects and solutes in AB and A_2B_3) systems were estimated using Miedema's empirical model, with A=(Ni, Pd, Pt) and B= (Al, Ga, In). Dominant equilibrium defects in the respective systems were found to be the "triple defect" (2V_A+ A_B) and "octal defect" (5V_A+ 3A_B). Site preferences were found to depend on concentrations of intrinsic defects as well as on site-energy differences, and results reveal how preferences generally depend on temperature and composition. Consider solute S which, based on site energies, prefers to replace atom B. It is found that S always occupies B-sites in B-deficient alloys. In B-rich alloys, however, S may or may not occupy B-sites, depending on site-energy differences and the formation energies of equilibrium defects. For a solute that prefers to replace atom A, analogous results are obtained but with A replacing B in the three preceding sentences. This work was supported in part by the NSF under grant DMR 96-12306.

Ions interacting in solution: Moving from intrinsic to collective properties

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

Duignan, Timothy T.; Baer, Marcel D.; Mundy, Christopher J.

A crucial determinant of Hofmeister effects is the direct interaction of ions in solution with the charged groups on the surface of larger particles. Understanding ion–ion interactions in solution is therefore a necessary first step to explaining Hofmeister effects. Here, we advocate an approach to modeling these types of properties where state of the art Ab Initio Molecular Dynamics (AIMD) simulation of ions in solution is used to establish benchmark values for the intrinsic properties of ions in solution such as solvation structures and ion–ion Potentials of Mean Force (PMFs). This information can then be combined with or used to parametrize and improve reduced models, which use approximations such as the continuum solvent model.(CSM) These reduced models can then be used to calculate collective and concentration dependent properties of electrolyte solution and so make accurate predictions about complex systems of relevance for direct applications. We provide an example of this approach using AIMD calculations of the sodium chloride dimer to calculate osmotic coefficients of all 20 alkali halide electrolytes. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. TD and CJM were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. MDB was supported by MSmore » $$^{3}$$ (Materials Synthesis and Simulation Across Scales) Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy.« less

Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

NASA Astrophysics Data System (ADS)

Olivieri, Giorgia; Parry, Krista M.; Powell, Cedric J.; Tobias, Douglas J.; Brown, Matthew A.

2016-04-01

Over the past decade, energy-dependent ambient pressure X-ray photoelectron spectroscopy (XPS) has emerged as a powerful analytical probe of the ion spatial distributions at the vapor (vacuum)-aqueous electrolyte interface. These experiments are often paired with complementary molecular dynamics (MD) simulations in an attempt to provide a complete description of the liquid interface. There is, however, no systematic protocol that permits a straightforward comparison of the two sets of results. XPS is an integrated technique that averages signals from multiple layers in a solution even at the lowest photoelectron kinetic energies routinely employed, whereas MD simulations provide a microscopic layer-by-layer description of the solution composition near the interface. Here, we use the National Institute of Standards and Technology database for the Simulation of Electron Spectra for Surface Analysis (SESSA) to quantitatively interpret atom-density profiles from MD simulations for XPS signal intensities using sodium and potassium iodide solutions as examples. We show that electron inelastic mean free paths calculated from a semi-empirical formula depend strongly on solution composition, varying by up to 30% between pure water and concentrated NaI. The XPS signal thus arises from different information depths in different solutions for a fixed photoelectron kinetic energy. XPS signal intensities are calculated using SESSA as a function of photoelectron kinetic energy (probe depth) and compared with a widely employed ad hoc method. SESSA simulations illustrate the importance of accounting for elastic-scattering events at low photoelectron kinetic energies (<300 eV) where the ad hoc method systematically underestimates the preferential enhancement of anions over cations. Finally, some technical aspects of applying SESSA to liquid interfaces are discussed.

Electronic origin of strain effects on solute stabilities in iron

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

Liu, Wei; Li, Xiangyan; Xu, Yichun, E-mail: xuyichun@issp.ac.cn, E-mail: csliu@issp.ac.cn

2016-08-21

Nonuniform strain fields might induce the segregation of alloying solutes and ultimately lead to the mechanical performance degradation of body-centered-cubic (bcc) Fe based steels serving in extreme environments, which is worthy of investigation. In this paper, two typical volume-conserving strains, shear strain (SS) and normal strain (NS), are proposed to investigate the strain effects on solute stabilities in bcc iron by first-principles calculations. For solutes in each transition metal group, the calculated substitution energy change due to SS exhibits a linear dependence on the valence d radius of the solutes, and the slope decreases in an exponential manner as amore » function of the absolute difference between the Watson's electronegativity of iron and the averaged value of each transition metal group. This regularity is attributed to the Pauli repulsion between the solutes and the nearest neighboring Fe ions modulated by the hybridization of valence d bands and concluded to be originated from the characteristics of valence d bonding between the transition-metal solutes and Fe ions under SS. For main-group and post transition-metal solutes, the considerable drop of substitution energy change due to NS is concluded to be originated from the low-energy side shift of the widened valence s and p bands of the solutes. Our results indicate that the stabilities of substitutional solutes in iron under volume-conserving strain directly correlate with the intrinsic properties of the alloying elements, such as the valence d radius and occupancy, having or not having valence s and p bands.« less

Cost-effectiveness Analysis on Measures to Improve China's Coal-fired Industrial Boiler

DOE PAGES

Liu, Manzhi; Shen, Bo; Han, Yafeng; ...

2015-08-01

Tackling coal-burning industrial boiler is becoming one of the key programs to solve the environmental problem in China. Assessing the economics of various options to address coal-fired boiler is essential to identify cost-effective solutions. This paper discusses our work in conducting a cost-effectiveness analysis on various types of improvement measures ranging from energy efficiency retrofits to switch from coal to other fuels in China. Sensitivity analysis was also performed in order to understand the impacts of some economic factors such as discount rate and energy price on the economics of boiler improvement options. The results show that nine out ofmore » 14 solutions are cost-effective, and a lower discount rate and higher energy price will result in more energy efficiency measures being cost-effective. Both monetary and non-monetary barriers to energy-efficiency improvement are discussed and policies to tackle these barriers are recommended. Our research aims at providing a methodology to assess cost-effective solutions to boiler problems.« less

An energy-optimal solution for transportation control of cranes with double pendulum dynamics: Design and experiments

NASA Astrophysics Data System (ADS)

Sun, Ning; Wu, Yiming; Chen, He; Fang, Yongchun

2018-03-01

Underactuated cranes play an important role in modern industry. Specifically, in most situations of practical applications, crane systems exhibit significant double pendulum characteristics, which makes the control problem quite challenging. Moreover, most existing planners/controllers obtained with standard methods/techniques for double pendulum cranes cannot minimize the energy consumption when fulfilling the transportation tasks. Therefore, from a practical perspective, this paper proposes an energy-optimal solution for transportation control of double pendulum cranes. By applying the presented approach, the transportation objective, including fast trolley positioning and swing elimination, is achieved with minimized energy consumption, and the residual oscillations are suppressed effectively with all the state constrains being satisfied during the entire transportation process. As far as we know, this is the first energy-optimal solution for transportation control of underactuated double pendulum cranes with various state and control constraints. Hardware experimental results are included to verify the effectiveness of the proposed approach, whose superior performance is reflected by being experimentally compared with some comparative controllers.

Free energy change of a dislocation due to a Cottrell atmosphere

DOE PAGES

Sills, R. B.; Cai, W.

2018-03-07

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. In this work, we show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel–hydrogen system, predictingmore » hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Lastly, the influence of the free energy change on a dislocation’s line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank–Read source using discrete dislocation dynamics.« less

Free energy change of a dislocation due to a Cottrell atmosphere

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

Sills, R. B.; Cai, W.

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. In this work, we show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel–hydrogen system, predictingmore » hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Lastly, the influence of the free energy change on a dislocation’s line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank–Read source using discrete dislocation dynamics.« less

A low-cost iron-cadmium redox flow battery for large-scale energy storage

NASA Astrophysics Data System (ADS)

Zeng, Y. K.; Zhao, T. S.; Zhou, X. L.; Wei, L.; Jiang, H. R.

2016-10-01

The redox flow battery (RFB) is one of the most promising large-scale energy storage technologies that offer a potential solution to the intermittency of renewable sources such as wind and solar. The prerequisite for widespread utilization of RFBs is low capital cost. In this work, an iron-cadmium redox flow battery (Fe/Cd RFB) with a premixed iron and cadmium solution is developed and tested. It is demonstrated that the coulombic efficiency and energy efficiency of the Fe/Cd RFB reach 98.7% and 80.2% at 120 mA cm-2, respectively. The Fe/Cd RFB exhibits stable efficiencies with capacity retention of 99.87% per cycle during the cycle test. Moreover, the Fe/Cd RFB is estimated to have a low capital cost of 108 kWh-1 for 8-h energy storage. Intrinsically low-cost active materials, high cell performance and excellent capacity retention equip the Fe/Cd RFB to be a promising solution for large-scale energy storage systems.

Free energy change of a dislocation due to a Cottrell atmosphere

NASA Astrophysics Data System (ADS)

Sills, R. B.; Cai, W.

2018-06-01

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. We show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel-hydrogen system, predicting hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Finally, the influence of the free energy change on a dislocation's line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank-Read source using discrete dislocation dynamics.

Nonpolar Solvation Free Energy from Proximal Distribution Functions

PubMed Central

Ou, Shu-Ching; Drake, Justin A.; Pettitt, B. Montgomery

2017-01-01

Using precomputed near neighbor or proximal distribution functions (pDFs) that approximate solvent density about atoms in a chemically bonded context one can estimate the solvation structures around complex solutes and the corresponding solute–solvent energetics. In this contribution, we extend this technique to calculate the solvation free energies (ΔG) of a variety of solutes. In particular we use pDFs computed for small peptide molecules to estimate ΔG for larger peptide systems. We separately compute the non polar (ΔGvdW) and electrostatic (ΔGelec) components of the underlying potential model. Here we show how the former can be estimated by thermodynamic integration using pDF-reconstructed solute–solvent interaction energy. The electrostatic component can be approximated with Linear Response theory as half of the electrostatic solute–solvent interaction energy. We test the method by calculating the solvation free energies of butane, propanol, polyalanine, and polyglycine and by comparing with traditional free energy simulations. Results indicate that the pDF-reconstruction algorithm approximately reproduces ΔGvdW calculated by benchmark free energy simulations to within ~ kcal/mol accuracy. The use of transferable pDFs for each solute atom allows for a rapid estimation of ΔG for arbitrary molecular systems. PMID:27992228

On the dynamics of exotic matter: Towards creation of Perpetuum Mobile of third kind

NASA Astrophysics Data System (ADS)

Ivanov, Pavel

2009-09-01

The one-dimensional dynamics of a classical ideal ‘exotic’ fluid with equation of state p=p(γ)<0 violating the weak energy condition is discussed. Under certain assumptions it is shown that the well-known Hwa-Bjorken exact solution of one-dimensional relativistic hydrodynamics is confined within the future/past light cone. It is also demonstrated that the total energy of such a solution is equal to zero and that there are regions within the light cone with negative (-) and positive (+) total energies. For certain equations of state there is a continuous energy transfer from the (-)-regions to the (+)-regions resulting in indefinite growth of energy in the (+)-regions with time, which may be interpreted as action of a specific ‘Perpetuum Mobile’ (Perpetuum Motion). It is speculated that if it is possible to construct a three-dimensional non-stationary flow of an exotic fluid having a finite negative value of energy such a situation would also occur. Such a flow may continuously transfer positive energy to gravitational waves, resulting in a runaway. It is conjectured that theories plagued by such solutions should be discarded as inherently unstable.

5,10-Methylene-5,6,7,8-tetrahydrofolate conformational transitions upon binding to thymidylate synthase: molecular mechanics and continuum solvent studies

NASA Astrophysics Data System (ADS)

Jarmuła, Adam; Cieplak, Piotr; Montfort, William R.

2005-02-01

We applied the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) approach to evaluate relative stability of the extended (flat) and C-shaped (bent) solution conformational forms of the 5,10-methylene-5,6,7,8-tetrahydrofolate (mTHF) molecule in aqueous solution. Calculations indicated that both forms have similar free energies in aqueous solution but detailed energy components are different. The bent solution form has lower intramolecular electrostatic and van der Waals interaction energies. The flat form has more favorable solvation free energy and lower contribution from the bond, angle and torsion angle molecular mechanical internal energies. We exploit these results and combine them with known crystallographic data to provide a model for the progressive binding of the mTHF molecule, a natural cofactor of thymidylate synthase (TS), to the complex forming in the TS-catalyzed reaction. We propose that at the time of initial weak binding in the open enzyme the cofactor molecule remains in a close balance between the flat and bent solution conformations, with neither form clearly favored. Later, thymidylate synthase undergoes conformational change leading to the closure of the active site and the mTHF molecule is withdrawn from the solvent. That effect shifts the thermodynamic equilibrium of the mTHF molecule toward the bent solution form. At the same time, burying the cofactor molecule in the closed active site produces numerous contacts between mTHF and protein that render change in the shape of the mTHF molecule. As a result, the bent solution conformer is converted to more strained L-shaped bent enzyme conformer of the mTHF molecule. The strain in the bent enzyme conformation allows for the tight binding of the cofactor molecule to the productive ternary complex that forms in the closed active site, and facilitates the protonation of the imidazolidine N10 atom, which promotes further reaction.

IN² Program Validates Data Center Cooling Solution | News | NREL

Science.gov Websites

IN2 Program Validates Data Center Cooling Solution February 21, 2018 IN2 Program Validates Data Center Cooling Solution NREL researchers and LiquidCool Solutions representatives stand along-side centers on average consuming an estimated 70 billion kWh per year, a disruptive energy-saving solution is

Computation of molecular vibrational frequencies using anomalous harmoniclike potentials.

PubMed

Li, Xiangzhu; Paldus, Josef

2009-07-28

The instabilities of Hartree-Fock (HF) solutions at or near the equilibrium geometry of symmetric molecular species imply the existence of broken-symmetry solutions having a lower energy than the corresponding symmetry-adapted ones. Moreover, the distortion of the nuclear framework along the normal modes that are implied by such broken-symmetry solutions results in an anomalous or even singular behavior in the corresponding cuts of the potential energy surface (PES). Using such HF solutions as a reference, these anomalies propagate to a post-HF level and make it impossible to determine reliable harmonic or fundamental vibrational frequencies for such modes by relying on either numerical or analytical differentiation of the PES, requiring instead a numerical integration of the Schrodinger equation for the nuclear motion. This, in turn, requires a detailed knowledge on the PES in a wide range of geometries, necessitating a computation of the potential energy function in a large number of points. We present an alternative approach to this problem, referred to as the integral averaging method (IAM), which facilitates this task by significantly reducing the number of geometries for which one has to compute the potential energy while yielding results of practically the same accuracy as the solution of the Schrodinger equation. The IAM is applied to several ABA-type triatomics and to the allyl radical, whose asymmetric stretching mode potential suffers from an anomalous behavior due to the spin-preserving instabilities in restricted open-shell HF solutions.

TAS::89 0927::TAS RECOVERY - The Lean Green Energy Controller Machine

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

Teeter, John; Wang, Gene; Moss, David

Achieving efficiency improvements and providing demand-response programs have been identified as key elements of our national energy initiative. The residential market is the largest, yet most difficult, segment to engage in efforts to meet these objectives. This project developed Energy Management System that engages the consumer and enables Smart Grid services, applications, and business processes to address this need. Our innovative solution provides smart controller providing dynamic optimization of energy consumption for the residential energy consumer. Our solution extends the technical platform to include a cloud based Internet of Things (IoT) aggregation of data sensors and actuators the go beyondmore » energy management and extend to life style services provided through compelling mobile and console based user experiences.« less

Large deviation approach to the generalized random energy model

NASA Astrophysics Data System (ADS)

Dorlas, T. C.; Dukes, W. M. B.

2002-05-01

The generalized random energy model is a generalization of the random energy model introduced by Derrida to mimic the ultrametric structure of the Parisi solution of the Sherrington-Kirkpatrick model of a spin glass. It was solved exactly in two special cases by Derrida and Gardner. A complete solution for the thermodynamics in the general case was given by Capocaccia et al. Here we use large deviation theory to analyse the model in a very straightforward way. We also show that the variational expression for the free energy can be evaluated easily using the Cauchy-Schwarz inequality.

A free energy satisfying discontinuous Galerkin method for one-dimensional Poisson-Nernst-Planck systems

NASA Astrophysics Data System (ADS)

Liu, Hailiang; Wang, Zhongming

2017-01-01

We design an arbitrary-order free energy satisfying discontinuous Galerkin (DG) method for solving time-dependent Poisson-Nernst-Planck systems. Both the semi-discrete and fully discrete DG methods are shown to satisfy the corresponding discrete free energy dissipation law for positive numerical solutions. Positivity of numerical solutions is enforced by an accuracy-preserving limiter in reference to positive cell averages. Numerical examples are presented to demonstrate the high resolution of the numerical algorithm and to illustrate the proven properties of mass conservation, free energy dissipation, as well as the preservation of steady states.

Cyclodextrin-enhanced extraction and energy transfer of carcinogens in complex oil environments.

PubMed

Serio, Nicole; Chanthalyma, Chitapom; Prignano, Lindsey; Levine, Mindy

2013-11-27

Reported herein is the use of γ-cyclodextrin for two tandem functions: (a) the extraction of carcinogenic polycyclic aromatic hydrocarbons (PAHs) from oil samples into aqueous solution and (b) the promotion of highly efficient energy transfer from the newly extracted PAHs to a high-quantum-yield fluorophore. The extraction proceeded in moderate to good efficiencies, and the resulting cyclodextrin-promoted energy transfer led to a new, brightly fluorescent signal in aqueous solution. The resulting dual-function system (extraction followed by energy transfer) has significant relevance in the environmental detection and cleanup of oil-spill-related carcinogens.

Unconditionally energy stable time stepping scheme for Cahn–Morral equation: Application to multi-component spinodal decomposition and optimal space tiling

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

Tavakoli, Rouhollah, E-mail: rtavakoli@sharif.ir

An unconditionally energy stable time stepping scheme is introduced to solve Cahn–Morral-like equations in the present study. It is constructed based on the combination of David Eyre's time stepping scheme and Schur complement approach. Although the presented method is general and independent of the choice of homogeneous free energy density function term, logarithmic and polynomial energy functions are specifically considered in this paper. The method is applied to study the spinodal decomposition in multi-component systems and optimal space tiling problems. A penalization strategy is developed, in the case of later problem, to avoid trivial solutions. Extensive numerical experiments demonstrate themore » success and performance of the presented method. According to the numerical results, the method is convergent and energy stable, independent of the choice of time stepsize. Its MATLAB implementation is included in the appendix for the numerical evaluation of algorithm and reproduction of the presented results. -- Highlights: •Extension of Eyre's convex–concave splitting scheme to multiphase systems. •Efficient solution of spinodal decomposition in multi-component systems. •Efficient solution of least perimeter periodic space partitioning problem. •Developing a penalization strategy to avoid trivial solutions. •Presentation of MATLAB implementation of the introduced algorithm.« less

Conformational Changes of the Alanine Dipeptide in Water-Ethanol Binary Mixtures.

PubMed

Almeida, Glauco G; Cordeiro, João M M; Martín, M Elena; Aguilar, Manuel A

2016-04-12

Experimental work developed in the last years has evidenced the capacity of alcohols and polyalcohols to modify the energy landscape of peptides and proteins. However, the mechanism underlying this effect is not clear. Taking as a model system the alanine dipeptide (AD) we perform a QM/MM study in water, ethanol, and a 40-60% in volume water-ethanol mixture. The AD molecule was described at the MP2/aug-cc-pVDZ level. In polar solution, only αR and PPII conformers contribute in an appreciable way to the conformational equilibrium. The final in solution αR-PPII free energy difference is determined from the interplay between the internal energy of the dipeptide and the solute-solvent interaction free energy. Internal energy favors the formation of PPII, whereas, on the contrary, solute-solvent interaction is favorable to αR, so any factor that decreases the solute-solvent interaction free energy will increase the PPII population. The addition of ethanol increases the stability of the PPII conformer. Our results point to the presence of preferential solvation in this system, the composition of the first solvation shell in the binary mixture being dominated by water molecules. Remarkably, this fact does not affect the differential conformational stability that is controlled by long-range interactions. From the analysis of solvent density maps it is concluded that, in the water-ethanol mixture, ethanol molecules are more likely found around the alanine side chain and the carbonyl group, but while in PPII ethanol molecules interact mainly with the carbonyl group of the N-terminal end, in C5 the interaction is with the carbonyl group of the C-terminal end. In αR, ethanol interacts with both carbonyl groups.

Direct observation of triplet energy transfer from semiconductor nanocrystals.

PubMed

Mongin, Cédric; Garakyaraghi, Sofia; Razgoniaeva, Natalia; Zamkov, Mikhail; Castellano, Felix N

2016-01-22

Triplet excitons are pervasive in both organic and inorganic semiconductors but generally remain confined to the material in which they originate. We demonstrated by transient absorption spectroscopy that cadmium selenide semiconductor nanoparticles, selectively excited by green light, engage in interfacial Dexter-like triplet-triplet energy transfer with surface-anchored polyaromatic carboxylic acid acceptors, extending the excited-state lifetime by six orders of magnitude. Net triplet energy transfer also occurs from surface acceptors to freely diffusing molecular solutes, further extending the lifetime while sensitizing singlet oxygen in an aerated solution. The successful translation of triplet excitons from semiconductor nanoparticles to the bulk solution implies that such materials are generally effective surrogates for molecular triplets. The nanoparticles could thereby potentially sensitize a range of chemical transformations that are relevant for fields as diverse as optoelectronics, solar energy conversion, and photobiology. Copyright © 2016, American Association for the Advancement of Science.

A nonequilibrium model for a moderate pressure hydrogen microwave discharge plasma

NASA Technical Reports Server (NTRS)

Scott, Carl D.

1993-01-01

This document describes a simple nonequilibrium energy exchange and chemical reaction model to be used in a computational fluid dynamics calculation for a hydrogen plasma excited by microwaves. The model takes into account the exchange between the electrons and excited states of molecular and atomic hydrogen. Specifically, electron-translation, electron-vibration, translation-vibration, ionization, and dissociation are included. The model assumes three temperatures, translational/rotational, vibrational, and electron, each describing a Boltzmann distribution for its respective energy mode. The energy from the microwave source is coupled to the energy equation via a source term that depends on an effective electric field which must be calculated outside the present model. This electric field must be found by coupling the results of the fluid dynamics and kinetics solution with a solution to Maxwell's equations that includes the effects of the plasma permittivity. The solution to Maxwell's equations is not within the scope of this present paper.

Energy and maximum norm estimates for nonlinear conservation laws

NASA Technical Reports Server (NTRS)

Olsson, Pelle; Oliger, Joseph

1994-01-01

We have devised a technique that makes it possible to obtain energy estimates for initial-boundary value problems for nonlinear conservation laws. The two major tools to achieve the energy estimates are a certain splitting of the flux vector derivative f(u)(sub x), and a structural hypothesis, referred to as a cone condition, on the flux vector f(u). These hypotheses are fulfilled for many equations that occur in practice, such as the Euler equations of gas dynamics. It should be noted that the energy estimates are obtained without any assumptions on the gradient of the solution u. The results extend to weak solutions that are obtained as point wise limits of vanishing viscosity solutions. As a byproduct we obtain explicit expressions for the entropy function and the entropy flux of symmetrizable systems of conservation laws. Under certain circumstances the proposed technique can be applied repeatedly so as to yield estimates in the maximum norm.

A power-law coupled three-form dark energy model

NASA Astrophysics Data System (ADS)

Yao, Yan-Hong; Yan, Yang-Jie; Meng, Xin-He

2018-02-01

We consider a field theory model of coupled dark energy which treats dark energy as a three-form field and dark matter as a spinor field. By assuming the effective mass of dark matter as a power-law function of the three-form field and neglecting the potential term of dark energy, we obtain three solutions of the autonomous system of evolution equations, including a de Sitter attractor, a tracking solution and an approximate solution. To understand the strength of the coupling, we confront the model with the latest Type Ia Supernova, Baryon Acoustic Oscillations and Cosmic Microwave Background radiation observations, with the conclusion that the combination of these three databases marginalized over the present dark matter density parameter Ω _{m0} and the present three-form field κ X0 gives stringent constraints on the coupling constant, - 0.017< λ <0.047 (2σ confidence level), by which we present the model's applicable parameter range.

Solutions to Yang-Mills Equations on Four-Dimensional de Sitter Space

NASA Astrophysics Data System (ADS)

Ivanova, Tatiana A.; Lechtenfeld, Olaf; Popov, Alexander D.

2017-08-01

We consider pure SU(2) Yang-Mills theory on four-dimensional de Sitter space dS4 and construct a smooth and spatially homogeneous magnetic solution to the Yang-Mills equations. Slicing dS4 as R ×S3, via an SU(2)-equivariant ansatz, we reduce the Yang-Mills equations to ordinary matrix differential equations and further to Newtonian dynamics in a double-well potential. Its local maximum yields a Yang-Mills solution whose color-magnetic field at time τ ∈R is given by B˜a=-1/2 Ia/(R2cosh2τ ), where Ia for a =1 , 2, 3 are the SU(2) generators and R is the de Sitter radius. At any moment, this spatially homogeneous configuration has finite energy, but its action is also finite and of the value -1/2 j (j +1 )(2 j +1 )π3 in a spin-j representation. Similarly, the double-well bounce produces a family of homogeneous finite-action electric-magnetic solutions with the same energy. There is a continuum of other solutions whose energy and action extend down to zero.

An Exact Solution of Einstein-Maxwell Gravity Coupled to a Scalar Field

NASA Technical Reports Server (NTRS)

Turyshev, S. G.

1995-01-01

The general solution to low-energy string theory representing static spherically symmetric solution of the Einstein-Maxwell gravity with a massless scalar field has been found. Some of the partial cases appear to coincide with known solutions to black holes, naked singularities, and gravity and electromagnetic fields.

India and the 21st Century Power Partnership: Paving the Way to a Smarter, Cleaner, More Resilient System

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

2017-05-09

The 21st Century Power Partnership (21CPP) aims to accelerate the global transformation of power systems. The Power Partnership is a multilateral effort of the Clean Energy Ministerial (CEM) and serves as a platform for public-private collaboration to advance integrated policy, regulatory, financial, and technical solutions for the large-scale deployment of renewable energy in combination with deep energy efficiency and smart grid solutions. This fact sheet details the 21CPP's work in India.

Existing Whole-House Solutions Case Study: Exterior Insulation Pre- and Post-Retrofit, Syracuse, New York

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

None

In this study, IBACOS, in collaboration with GreenHomes America, Inc., was contracted by the New York State Energy Research and Development Authority (NYSERDA) to research exterior wall insulation solutions for enclosure upgrades. This case study describes the deep energy retrofit of three test homes in the Syracuse, New York area and represent these enclosure strategies: rigid foam insulation; spray foam insulation, and a control house that follows Home Performance with ENERGY STAR (HPwES) guidelines.

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75 FR 6057 - Notice of Availability of the Draft Environmental Impact Statement for the Proposed Chevron...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-05

... right-of-way (ROW) authorization to construct and operate a 45-megawatt solar photovoltaic project and... Energy Solutions Lucerne Valley Solar Project, San Bernardino County, CA, and the Draft California Desert... Statement (EIS) for the proposed Chevron Energy Solutions Lucerne Valley Solar Project and by this notice is...

An analytic cosmology solution of Poincaré gauge gravity

NASA Astrophysics Data System (ADS)

Lu, Jianbo; Chee, Guoying

2016-06-01

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

Dark-energy cosmological models in f(G) gravity

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

Shamir, M. F., E-mail: farasat.shamir@nu.edu.pk

We discuss dark-energy cosmological models in f(G) gravity. For this purpose, a locally rotationally symmetric Bianchi type I cosmological model is considered. First, exact solutions with a well-known form of the f(G) model are explored. One general solution is discussed using a power-law f(G) gravity model and physical quantities are calculated. In particular, Kasner’s universe is recovered and the corresponding f(G) gravity models are reported. Second, the energy conditions for the model under consideration are discussed using graphical analysis. It is concluded that solutions with f(G) = G{sup 5/6} support expansion of universe while those with f(G) = G{sup 1/2}more » do not favor the current expansion.« less

p{sup +}-doping analysis of laser fired contacts for silicon solar cells by Kelvin probe force microscopy

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

Ebser, J., E-mail: Jan.Ebser@uni-konstanz.de; Sommer, D.; Fritz, S.

Local rear contacts for silicon passivated emitter and rear contact solar cells can be established by point-wise treating an Al layer with laser radiation and thereby establishing an electrical contact between Al and Si bulk through the dielectric passivation layer. In this laser fired contacts (LFC) process, Al can establish a few μm thick p{sup +}-doped Si region below the metal/Si interface and forms in this way a local back surface field which reduces carrier recombination at the contacts. In this work, the applicability of Kelvin probe force microscopy (KPFM) to the investigation of LFCs considering the p{sup +}-doping distributionmore » is demonstrated. The method is based on atomic force microscopy and enables the evaluation of the lateral 2D Fermi-level characteristics at sub-micrometer resolution. The distribution of the electrical potential and therefore the local hole concentration in and around the laser fired region can be measured. KPFM is performed on mechanically polished cross-sections of p{sup +}-doped Si regions formed by the LFC process. The sample preparation is of great importance because the KPFM signal is very surface sensitive. Furthermore, the measurement is responsive to sample illumination and the height of the applied voltage between tip and sample. With other measurement techniques like micro-Raman spectroscopy, electrochemical capacitance-voltage, and energy dispersive X-ray analysis, a high local hole concentration in the range of 10{sup 19 }cm{sup −3} is demonstrated in the laser fired region. This provides, in combination with the high spatial resolution of the doping distribution measured by KPFM, a promising approach for microscopic understanding and further optimization of the LFC process.« less

Inner-outer interactions in a turbulent boundary layer overlying complex roughness

NASA Astrophysics Data System (ADS)

Pathikonda, Gokul; Christensen, Kenneth T.

2017-04-01

Hot-wire measurements were performed in a zero-pressure-gradient turbulent boundary layer overlying both a smooth and a rough wall for the purpose of investigating the details of inner-outer flow interactions. The roughness considered embodies a broad range of topographical scales arranged in an irregular manner and reflects the topographical complexity often encountered in practical flow systems. Single-probe point-wise measurements with a traversing probe were made at two different regions of the rough-wall flow, which was previously shown to be heterogeneous in the spanwise direction, to investigate the distribution of streamwise turbulent kinetic energy and large scale-small scale interactions. In addition, two-probe simultaneous measurements were conducted enabling investigation of inner-outer interactions, wherein the large scales were independently sampled in the outer layer. Roughness-induced changes to the near-wall behavior were investigated, particularly by contrasting the amplitude and frequency modulation effects of inner-outer interactions in the rough-wall flow with well-established smooth-wall flow phenomena. It was observed that the rough-wall flow exhibits both amplitude and frequency modulation features close to the wall in a manner very similar to smooth-wall flow, though the correlated nature of these effects was found to be more intense in the rough-wall flow. In particular, frequency modulation was found to illuminate these enhanced modulation effects in the rough-wall flow. The two-probe measurements helped in evaluating the suitability of the interaction-schematic recently proposed by Baars et al., Exp. Fluids 56, 1 (2015), 10.1007/s00348-014-1876-4 for rough-wall flows. This model was found to be suitable for the rough-wall flow considered herein, and it was found that frequency modulation is a "cleaner" measure of the inner-outer modulation interactions for this rough-wall flow.

Electromagnetic pulses, localized and causal

NASA Astrophysics Data System (ADS)

Lekner, John

2018-01-01

We show that pulse solutions of the wave equation can be expressed as time Fourier superpositions of scalar monochromatic beam wave functions (solutions of the Helmholtz equation). This formulation is shown to be equivalent to Bateman's integral expression for solutions of the wave equation, for axially symmetric solutions. A closed-form one-parameter solution of the wave equation, containing no backward-propagating parts, is constructed from a beam which is the tight-focus limit of two families of beams. Application is made to transverse electric and transverse magnetic pulses, with evaluation of the energy, momentum and angular momentum for a pulse based on the general localized and causal form. Such pulses can be represented as superpositions of photons. Explicit total energy and total momentum values are given for the one-parameter closed-form pulse.

Electrodialyse inverse. Etude de l'energie electrique obtenue a partir de deux solutions de salinites differentes

NASA Astrophysics Data System (ADS)

Audinos, R.

It is possible to obtain, in the form of electric power, the energy of mixing of two solutions of different salinity by reverse electrodialysis. The laboratory electrodialyzer used was fitted in turn with two different pairs of permselective membranes, AMV-CMV and ARP-CRP. Solutions of ZnSO 4 (216/18.8, 201/34.6, 110/40.2 and 127/14.2 g/l) and of NACl (245/13 and 250/1 g/l) were used in batch recirculation. Only NACl solutions (294/1, 295/1 and 150/1 g/l) were used in continuous flow operation. Results show the influence of type of membrane, composition and concentration of solutions and type of electrode. The maximum power obtained is 400 mW/m 2.

A Signature of Spatial Correlations between rare earth ions and single-wall nanotubes wrapped with DNA in their mixed solution

NASA Astrophysics Data System (ADS)

Ignatova, Tetyana; Rotkin, Slava V.

2012-02-01

We propose that the fluorescence resonance energy transfer (FRET) between the rare earth ions (REI) and single-wall nanotubes (SWNT) can be used to measure their Coulomb correlation in solution. As a calibration experiment the FRET between two different REIs, being the energy donor and the acceptor, in their mixed solution has been used. From the photoluminescence decay time we were able to extract the characteristic distance between unlike REIs. Our study revealed negative correlation (the repulsion) for Tb-Eu solution. In the case of the solution containing the REI and the SWNTs wrapped with DNA we observed a significant positive correlation (the attraction and the complex formation). The data is in a good agreement with the theoretical estimates and allows to propose REIs and their FRET as a sensitive tool for detecting kinetics of interaction of SWNTs in aqueous solutions.

Changes in apparent molar water volume and DKP solubility yield insights on the Hofmeister effect.

PubMed

Payumo, Alexander Y; Huijon, R Michael; Mansfield, Deauna D; Belk, Laurel M; Bui, Annie K; Knight, Anne E; Eggers, Daryl K

2011-12-15

This study examines the properties of a 4 × 2 matrix of aqueous cations and anions at concentrations up to 8.0 M. The apparent molar water volume, as calculated by subtracting the mass and volume of the ions from the corresponding solution density, was found to exceed the molar volume of ice in many concentrated electrolyte solutions, underscoring the nonideal behavior of these systems. The solvent properties of water were also analyzed by measuring the solubility of diketopiperazine (DKP) in 2.000 M salt solutions prepared from the same ion combinations. Solution rankings for DKP solubility were found to parallel the Hofmeister series for both cations and anions, whereas molar water volume concurred with the cation series only. The results are discussed within the framework of a desolvation energy model that attributes solute-specific changes in equilibria to solute-dependent changes in the free energy of bulk water.

Changes in Apparent Molar Water Volume and DKP Solubility Yield Insights on the Hofmeister Effect

PubMed Central

Payumo, Alexander Y.; Huijon, R. Michael; Mansfield, Deauna D.; Belk, Laurel M.; Bui, Annie K.; Knight, Anne E.; Eggers, Daryl K.

2011-01-01

This study examines the properties of a 4 × 2 matrix of aqueous cations and anions at concentrations up to 8.0 M. The apparent molar water volume, as calculated by subtracting the mass and volume of the ions from the corresponding solution density, was found to exceed the molar volume of ice in many concentrated electrolyte solutions, underscoring the non-ideal behavior of these systems. The solvent properties of water were also analyzed by measuring the solubility of diketopiperazine (DKP) in 2.000 M salt solutions prepared from the same ion combinations. Solution rankings for DKP solubility were found to parallel the Hofmeister series for both cations and anions, whereas molar water volume concurred with the cation series only. The results are discussed within the framework of a desolvation energy model that attributes solute-specific changes in equilibria to solute-dependent changes in the free energy of bulk water. PMID:22029390

Effect of electron beam irradiation on the viscosity of carboxymethylcellulose solution

NASA Astrophysics Data System (ADS)

Choi, Jong-il; Lee, Hee-Sub; Kim, Jae-Hun; Lee, Kwang-Won; Chung, Young-Jin; Byun, Myung-Woo; Lee, Ju-Woon

2008-12-01

In this study, the effects of an electron beam irradiation on the viscosity of a carboxymethylcellulose (CMC) solution were investigated. The viscosity of the CMC solution was decreased with an increase in the irradiation dose. Interestingly, the extent of the degradation of the CMC was found to decrease with an increase of the CMC concentration in the solution. The change of the average molar mass confirmed the decrease in the viscosity due to the degradation of the polymer. The energy of the electron beam also affected the degradation of the CMC. Lower degradation of the CMC was obtained with a decreasing electron beam energy due to its lower penetration. Addition of vitamin C as a radical scavenger to the solution and an irradiation at -70 °C were shown to be moderately effective in preventing a decrease in the viscosity of the solution by irradiation.

Energy in buildings: Efficiency, renewables and storage

NASA Astrophysics Data System (ADS)

Koebel, Matthias M.

2017-07-01

This lecture summary provides a short but comprehensive overview on the "energy and buildings" topic. Buildings account for roughly 40% of the global energy demands. Thus, an increased adoption of existing and upcoming materials and solutions for the building sector represents an enormous potential to reduce building related energy demands and greenhouse gas emissions. The central question is how the building envelope (insulation, fenestration, construction style, solar control) affects building energy demands. Compared to conventional insulation materials, superinsulation materials such as vacuum insulation panels and silica aerogel achieve the same thermal performance with significantly thinner insulation layers. With low-emissivity coatings and appropriate filler gasses, double and triple glazing reduce thermal losses by up to an order of magnitude compared to old single pane windows, while vacuum insulation and aerogel filled glazing could reduce these even further. Electrochromic and other switchable glazing solutions maximize solar gains during wintertime and minimize illumination demands whilst avoiding overheating in summer. Upon integration of renewable energy systems into the building energy supply, buildings can become both producers and consumers of energy. Combined with dynamic user behavior, temporal variations in the production of renewable energy require appropriate storage solutions, both thermal and electrical, and the integration of buildings into smart grids and energy district networks. The combination of these measures allows a reduction of the existing building stock by roughly a factor of three —a promising, but cost intensive way, to prepare our buildings for the energy turnaround.

Electrolyte solutions including a phosphoranimine compound, and energy storage devices including same

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

Klaehn, John R.; Dufek, Eric J.; Rollins, Harry W.

An electrolyte solution comprising at least one phosphoranimine compound and a metal salt. The at least one phosphoranimine compound comprises a compound of the chemical structure ##STR00001## where X is an organosilyl group or a tert-butyl group and each of R.sup.1, R.sup.2, and R.sup.3 is independently selected from the group consisting of an alkyl group, an aryl group, an alkoxy group, or an aryloxy group. An energy storage device including the electrolyte solution is also disclosed.

Global solutions and finite time blow-up for fourth order nonlinear damped wave equation

NASA Astrophysics Data System (ADS)

Xu, Runzhang; Wang, Xingchang; Yang, Yanbing; Chen, Shaohua

2018-06-01

In this paper, we study the initial boundary value problem and global well-posedness for a class of fourth order wave equations with a nonlinear damping term and a nonlinear source term, which was introduced to describe the dynamics of a suspension bridge. The global existence, decay estimate, and blow-up of solution at both subcritical (E(0) < d) and critical (E(0) = d) initial energy levels are obtained. Moreover, we prove the blow-up in finite time of solution at the supercritical initial energy level (E(0) > 0).

Relationship between Solvation Thermodynamics from IST and DFT Perspectives.

PubMed

Levy, Ronald M; Cui, Di; Zhang, Bin W; Matubayasi, Nobuyuki

2017-04-20

Inhomogeneous solvation theory (IST) and classical density functional theory (DFT) each provide a framework for relating distribution functions of solutions to their thermodynamic properties. As reviewed in this work, both IST and DFT can be formulated in a way that use two "end point" simulations, one of the pure solvent and the other of the solution, to determine the solute chemical potential and other thermodynamic properties of the solution and of subvolumes in regions local to the solute containing hydrating waters. In contrast to IST, where expressions for the excess energy and entropy of solution are the object of analysis, in the DFT end point formulation of the problem, the solute-solvent potential of mean force (PMF) plays a central role. The indirect part of the PMF corresponds to the lowest order (1-body) truncation of the IST expression. Because the PMF is a free energy function, powerful numerical methods can be used to estimate it. We show that the DFT expressions for the solute excess chemical potential can be written in a form which is local, involving integrals only over regions proximate to the solute. The DFT end point route to estimating solvation free energies provides an alternative path to that of IST for analyzing solvation effects on molecular recognition and conformational changes in solution, which can lead to new insights. In order to illustrate the kind of information that is contained in the solute-solvent PMF, we have carried out simulations of β-cyclodextrin in water. This solute is a well studied "host" molecule to which "guest" molecules bind; host-guest systems serve as models for molecular recognition. We illustrate the range of values the direct and indirect parts of the solute-solvent PMF can have as a water molecule is brought to the interface of β-cyclodextrin from the bulk; we discuss the "competition" between these two terms, and the role it plays in molecular recognition.

Pricing strategies in inelastic energy markets: can we use less if we can't extract more?

NASA Astrophysics Data System (ADS)

Voinov, Alexey; Filatova, Tatiana

2014-03-01

Limited supply of nonrenewable energy resources under growing energy demand creates a situation when a marginal change in the quantity supplied or demanded causes non-marginal swings in price levels. The situation is worsened by the fact that we are currently running out of cheap energy resources at the global scale while adaptation to climate change requires extra energy costs. It is often argued that technology and alternative energy will be a solution. However, alternative energy infrastructure also requires additional energy investments, which can further increase the gap between energy demand and supply. This paper presents an explorative model that demonstrates that a smooth transition from an oil-based economy to alternative energy sources is possible only if it is started well in advance while fossil resources are still abundant. Later the transition looks much more dramatic and it becomes risky to rely entirely on technological solutions. It becomes increasingly likely that in addition to technological solutions that can increase supply we will need to find ways to decrease demand and consumption. We further argue that market mechanisms can be just as powerful tools to curb demand as they have traditionally been for stimulating consumption. We observe that individuals who consume more energy resources benefit at the expense of those who consume less, effectively imposing price externalities on the latters. We suggest two transparent and flexible methods of pricing that attempt to eliminate price externalities on energy resources. Such pricing schemes stimulate less consumption and can smooth the transition to renewable energy.

Charged Analogues of Henning Knutsen Type Solutions in General Relativity

NASA Astrophysics Data System (ADS)

Gupta, Y. K.; Kumar, Sachin; Pratibha

2011-11-01

In the present article, we have found charged analogues of Henning Knutsen's interior solutions which join smoothly to the Reissner-Nordstrom metric at the pressure free interface. The solutions are singularity free and analyzed numerically with respect to pressure, energy-density and charge-density in details. The solutions so obtained also present the generalization of A.L. Mehra's solutions.