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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Precision photon spectra for wino annihilation

We provide precise predictions for the hard photon spectrum resulting from neutral SU(2)W triplet (wino) dark matter annihilation. Our calculation is performed utilizing an effective field theory expansion around the endpoint region where the photon energy is near the wino mass. This has direct relevance to line searches at indirect detection experiments. We compute the spectrum at next-to-leading logarithmic (NLL) accuracy within the framework established by a factorization formula derived previously by our collaboration. This allows simultaneous resummation of large Sudakov logarithms (arising from a restricted final state) and Sommerfeld effects. Resummation at NLL accuracy shows good convergence of the perturbative series due to the smallness of the electroweak coupling constant — scale variation yields uncertainties on our NLL prediction at the level of 5%. We highlight a number of interesting field theory effects that appear at NLL associated with the presence of electroweak symmetry breaking, which should have more general applicability. We also study the importance of using the full spectrum as compared with a single endpoint bin approximation when computing experimental limits. Our calculation provides a state of the art prediction for the hard photon spectrum that can be easily generalized to other DM candidates, allowing for the robust interpretation of data collected by current and future indirect detection experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

The parameter choice rules for weighted Tikhonov regularization scheme

The well-known approach to solve the ill-posed problem is Tikhonov regularization scheme. But, the approximate solution of Tikhonov scheme may not contain all the details of the exact solution. To circumference this problem, weighted Tikhonov regularization has been introduced. In this article, we propose two a posteriori parameter choice rules to choose the regularization parameter for weighted Tikhonov regularization and establish the optimal rate of convergence O(δ{sup ((α+1)/(α+2))}) for the scheme based on these proposed rules. The numerical results are documented to demonstrate the significance of the theoretical results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Crank–Nicolson WSGI difference scheme with finite element method for multi-dimensional time-fractional wave problem

In this article, a second-order Crank–Nicolson weighted and shifted Grünwald integral (WSGI) time-discrete scheme combined with finite element method is studied for finding the numerical solution of the multi-dimensional time-fractional wave equation. The time-fractional wave equation with Caputo-fractional derivative is transformed into the time-fractional integral equation by integral technique, then the second-order Crank–Nicolson finite element scheme with a time second-order WSGI discrete approximation for fractional integral is formulated. The analysis of stability is made, then a priori error estimate is given by making use of the conversion technique between the WSGI formula and fractional integral. At the end of the article, some numerical examples covering two two-dimensional cases with rectangular element and triangular element and a three-dimensional case with tetrahedral element are shown to test and verify our theoretical results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Vibrationally averaged dipole moments of methane and benzene isotopologues

DFT-B3LYP post-Born-Oppenheimer (finite-nuclear-mass-correction (FNMC)) calculations of vibrationally averaged isotopic dipole moments of methane and benzene, which compare well with experimental values, are reported. For methane, in addition to the principal vibrational contribution to the molecular asymmetry, FNMC accounts for the surprisingly large Born-Oppenheimer error of about 34% to the dipole moments. This unexpected result is explained in terms of concurrent electronic and vibrational contributions. The calculated dipole moment of C{sub 6}H{sub 3}D{sub 3} is about twice as large as the measured dipole moment of C{sub 6}H{sub 5}D. Computational progress is advanced concerning applications to larger systems and the choice of appropriate basis sets. The simpler procedure of performing vibrational averaging on the Born-Oppenheimer level and then adding the FNMC contribution evaluated at the equilibrium distance is shown to be appropriate. Also, the basis set choice is made by heuristic analysis of the physical behavior of the systems, instead of by comparison with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A non-conforming finite volume element method for the two-dimensional Navier–Stokes/Darcy system

We consider the discretization of the stationary Navier–Stokes/Darcy system in a two-dimensional domain by the non-conforming finite volume element method. We use the standard formulation of the Navier–Stokes/Darcy system in the primitive variables and take as approximation space the non-conforming P{sub 1} elements for velocity and piezometric head and piecewise constant elements for the hydrostatic pressure. We prove that the unique solution of the non-conforming finite volume element method converges to the true solution with optimal order for velocity and piezometric head in discrete H{sup 1} norm and for pressure in discrete L{sup 2} norm, respectively. Finally, some numerical experiments are presented to validate our theoretical results.

42 ENGINEERING↗
DOE OSTI2015

Temperature effect on plasmons in bilayer graphene

We have theoretically investigated the plasmon dispersion and damping rate of doped bilayer graphene (BLG) at finite temperatures within the random phase approximation. Our computed results on plasmon dispersion show that plasmon frequency enhances with increasing temperatures in contrast to single layer graphene where it is suppressed. This can be attributed to the fact that the dynamic response of the electron gas or screening in bilayer graphene is different from that of single layer graphene. Further the temperature effect on damping rate is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Statistics of time delay and scattering correlation functions in chaotic systems. II. Semiclassical approximation

We consider S-matrix correlation functions for a chaotic cavity having M open channels, in the absence of time-reversal invariance. Relying on a semiclassical approximation, we compute the average over E of the quantities Tr[S{sup †}(E − ϵ) S(E + ϵ)]{sup n}, for general positive integer n. Our result is an infinite series in ϵ, whose coefficients are rational functions of M. From this, we extract moments of the time delay matrix Q = − iħS{sup †}dS/dE and check that the first 8 of them agree with the random matrix theory prediction from our previous paper [M. Novaes, J. Math. Phys. 56, 062110 (2015)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Finite-Dimensional Approximations of the Steklov–Poincaré Operator for the Helmholtz Equation in Periodic Waveguides

We consider the Dirichlet and Neumann problems for the Laplace operator in periodic waveguides. Integro-differential connections between the solution and its normal derivative, interpreted as a finite-dimensional version of the Steklov–Poincaré operator, are imposed on the artificial face of the truncated waveguide. These connections are obtained from the orthogonality and normalization conditions for the Floquet waves which are oscillating incoming/outgoing, as well as exponentially decaying/growing in the periodic waveguide. Under certain conditions, we establish the unique solvability of the problem and obtain error estimates for the solution itself, as well as for scattering coefficients in the solution. We give examples of trapped waves in periodic waveguides.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Analysis of the Stress State of Hollow Cylinders with Concave Corrugated Cross Sections

In the three-dimensional statement, by the method of approximation of functions by discrete Fourier series, we perform the analysis of the dependence of the stress state of a hollow cylinder whose cross section has the form of joined concave semicorrugations subjected to the action of internal pressure under certain conditions imposed on the end faces on the thicknesses and curvatures of the cross sections of the cylinders caused by the changes in the number of semicorrugations. The results of the solution of the problem are presented in the form of the plots of distributions of the fields of displacements and stresses.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

ASSESSING MAGNETIC TORQUES AND ENERGY FLUXES IN CLOSE-IN STAR–PLANET SYSTEMS

Planets in close-in orbit interact with the magnetized wind of their hosting star. This magnetic interaction was proposed to be a source for enhanced emissions in the chromosphere of the star, and to participate in setting the migration timescale of the close-in planet. The efficiency of the magnetic interaction is known to depend on the magnetic properties of the host star and of the planet, and on the magnetic topology of the interaction. We use a global, three-dimensional numerical model of close-in star–planet systems, based on the magnetohydrodynamics approximation, to compute a grid of simulations for varying properties of the orbiting planet. We propose a simple parametrization of the magnetic torque that applies to the planet, and of the energy flux generated by the interaction. The dependency upon the planet properties and the wind properties is clearly identified in the derived scaling laws, which can be used in secular evolution codes to take into account the effect of magnetic interactions in planet migration. They can also be used to estimate a potential magnetic source of enhanced emissions in observed close-in star–planet systems, in order to constrain observationally possible exoplanetary magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Canards in a minimal piecewise-linear square-wave burster

We construct a piecewise-linear (PWL) approximation of the Hindmarsh-Rose (HR) neuron model that is minimal, in the sense that the vector field has the least number of linearity zones, in order to reproduce all the dynamics present in the original HR model with classical parameter values. This includes square-wave bursting and also special trajectories called canards, which possess long repelling segments and organise the transitions between stable bursting patterns with n and n + 1 spikes, also referred to as spike-adding canard explosions. We propose a first approximation of the smooth HR model, using a continuous PWL system, and show that its fast subsystem cannot possess a homoclinic bifurcation, which is necessary to obtain proper square-wave bursting. We then relax the assumption of continuity of the vector field across all zones, and we show that we can obtain a homoclinic bifurcation in the fast subsystem. We use the recently developed canard theory for PWL systems in order to reproduce the spike-adding canard explosion feature of the HR model as studied, e.g., in Desroches et al., Chaos 23(4), 046106 (2013).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Two-Sided Semi-Local Smoothing Splines

A semi-local smoothing spline of degree n and class C{sup p} is a function defined on an interval, having p continuous derivatives on that interval, and coinciding with a polynomial of degree n on the subintervals forming its partition. The domain of each polynomial is a subinterval on which m + 1 values of the approximated function are given, but in order to construct the polynomial, it is necessary to know M ≥ m + 1 values (m and M are determined by the class and the degree of the spline). The additional values can be borrowed from the adjacent subintervals. When constructing an S-spline in the periodic case, the problem of additional values is solved on the basis of periodicity, but in the nonperiodic case, one is expected to define the lacking values of a function beyond the domain. The present paper is aimed at nonperiodic two-sided S-splines whose construction does not require additional data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

On the convergence and convergence order of finite volume gradient schemes for oblique derivative boundary value problems

This work is an improvement of the previous note (Bradji in: Fuhrmann et al., Finite volumes for complex applications VII–methods, theoretical aspects. Proceedings of the FVCA 7, Berlin, 2014) which dealt with the convergence analysis of a finite volume scheme for the Poisson’s equation with a linear oblique derivative boundary condition. The formulation of the finite volume scheme given in Bradji (in: Fuhrmann et al., Finite volumes for complex applications VII–methods, theoretical aspects. Proceedings of the FVCA 7, Berlin, 2014) involves the discrete gradient introduced recently in Eymard et al. (IMA J Numer Anal 30(4):1009–1043, 2010). In this paper, we consider the convergence analysis of finite volume schemes involving the discrete gradient of Eymard et al. (IMA J Numer Anal 30(4):1009–1043, 2010) for elliptic and parabolic equations with linear oblique derivative boundary conditions. Linear oblique derivative boundary conditions arise for instance in the study of the motion of water in a canal, cf. Lesnic (Commun Numer Methods Eng 23(12):1071–1080, 2007). We derive error estimates in several norms which allow us to get error estimates for the approximations of the exact solutions and its first derivatives. In particular, we provide an error estimate between the gradient of the exact solutions and the discrete gradient of the approximate solutions. Convergence of the family of finite volume approximate solutions towards the exact solution under weak regularity assumption is also investigated. In the case of parabolic equations with oblique derivative boundary conditions, we develop a new discrete a priori estimate result. The proof of this result is based on the use of a discrete mean Poincaré–Wirtinger inequality. Thanks to the stated a priori estimate and to a comparison with an appropriately chosen auxiliary finite volume scheme, we derive the convergence results. This work can be viewed as a continuation of the previous work (Bradji and Gallouët in Int J Finite Vol 3(2):1–35, 2006) where a convergence analysis for a finite volume scheme, based on the admissible mesh of Eymard et al. (In: Ciarlet and Lions, Handbook of numerical analysis, North-Holland, Amsterdam, 2000), for the Poisson’s equation with a linear oblique derivative boundary conditions is given. The obtained convergence results do not require any relation between the mesh sizes of the spatial and time discretizations. Some numerical tests are presented for both elliptic and parabolic equations. In particular, we present three methods to compute the discrete solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Generalized trigonometric Fourier-series method with automatic time step control for non-linear point kinetics equations

The trigonometric Fourier-series method (TFS) is generalized to provide approximate solutions for non-linear point kinetics equations with feedback using varying step sizes. This method can provide a very stable solution against the size of the discrete time step allowing much larger step sizes to be used. Systems of the point kinetics equations are solved using Fourier-series expansion over a partition of the total time interval. The approximate solution requires determining the series coefficients over each time step in that partition. These coefficients are determined using the high-order derivatives of the solution vector at the beginning of the time step introducing a system of linear algebraic equations to be solved at each step. This system is similar to the Vandermonde system. Two successive orders of the partial sums are used to estimate the local truncation error. This error and some other constrains are used to produce the largest step size allowable at each step while keeping the error within a specific tolerance. The process of calculating suitable step sizes should be automatic and inexpensive. Convergence and stability of the proposed method are discussed and a new formula is introduced to maintain stability. The proposed method solves the general linear and non-linear kinetics problems. The method has been applied to five different types of reactivities including step/ramp insertions with temperature feedback. The method is seemed to be valid for larger time intervals than those used in the conventional numerical integration, and is thus useful in reducing computing time. Computational results are found to be consistent with the analysis, they demonstrate that the convergence of the iteration scheme can be accelerated and the resulting computing times can be greatly reduced while maintain computational accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Counting generations in birth and death processes with competing Erlang and exponential waiting times

Lymphocyte populations, stimulated in vitro or in vivo, grow as cells divide. Stochastic models are appropriate because some cells undergo multiple rounds of division, some die, and others of the same type in the same conditions do not divide at all. If individual cells behave independently, then each cell can be imagined as sampling from a probability density of times to division and death. The exponential density is the most mathematically and computationally convenient choice. It has the advantage of satisfying the memoryless property, consistent with a Markov process, but it overestimates the probability of short division times. With the aim of preserving the advantages of a Markovian framework while improving the representation of experimentally-observed division times, we consider a multi-stage model of cellular division and death. We use Erlang-distributed (or, more generally, phase-type distributed) times to division, and exponentially distributed times to death. We classify cells into generations, using the rule that the daughters of cells in generation n are in generation n + 1. In some circumstances, our representation is equivalent to established models of lymphocyte dynamics. We find the growth rate of the cell population by calculating the proportions of cells by stage and generation. The exponent describing the late-time cell population growth, and the criterion for extinction of the population, differs from what would be expected if N steps with rate λ were equivalent to a single step of rate λ/N. We link with a published experimental dataset, where cell counts were reported after T cells were transferred to lymphopenic mice, using Approximate Bayesian Computation. In the comparison, the death rate is assumed to be proportional to the generation and the Erlang time to division for generation 0 is allowed to differ from that of subsequent generations. The multi-stage representation is preferred to a simple exponential in posterior distributions, and the mean time to first division is estimated to be longer than the mean time to subsequent divisions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Scattering Amplitudes in a Neighborhood of Limit Rays in Short-Wave Diffraction by Elongated Bodies of Revolution

In the paper, diffraction problems of a plane wave by smooth, convex, and elongated bodies of revolution are considered within the framework of short-wave approximation (axially symmetric cases). The scattering amplitudes are calculated in the direction of limit rays, and the influence of the elongation of the scatterers on the amplitudes behavior is investigated. Mathematical techniques of our approach are based on the Green’s formulas in the exterior of the scatterers and numerical calculations of the wave field current in the boundary layers in the vicinity of the light-shadow zone. It is established that the elongation of axially symmetric bodies relatively weakly affects the scattering amplitudes of the short-wave asymptotics. The main contribution to the amplitudes is made by the solution of the 2D diffraction problem by a convex, smooth curve in the cross section of the scatterers by a plane containing the rotation axis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Regularizing the linearly extrapolated BDF2 scheme for incompressible flows with time relaxation

This paper presents a highly-efficient finite element scheme for the time relaxation model (TRM). The efficiency is achieved through the second-order BDF2 time-stepping scheme with linear extrapolation (BDF2LE). The accuracy of the scheme is also greatly enhanced through the use of the divergence-free Scott-Vogeulis finite elements, and van Cittert approximate deconvolution. A complete finite element analysis is provided, which includes rigorous proofs for the stability, well-possessedness, and convergence of both velocity and pressure solutions. Furthermore, we also demonstrate that the inclusion of the linear time relaxation term preserves the long-time stability of the unregularized BDF2LE scheme. Finally, numerical experiments are presented that demonstrate the added stability and accuracy that time relaxation can provide.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating the analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗