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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 343 records · Page 19

Constraining the particle-scale diversity of black carbon light absorption using a unified framework

Abstract. Atmospheric black carbon (BC), the strongest absorber of visible solar radiation in the atmosphere, manifests across a wide spectrum of morphologies and compositional heterogeneity. Phenomenologically, the distribution of BC among diverse particles of varied composition gives rise to enhancement of its light absorption capabilities by over twofold in comparison to that of nascent or unmixed homogeneous BC. This situation has challenged the modeling community to consider the full complexity and diversity of BC on a per-particle basis for accurate estimation of its light absorption. The conventionally adopted core–shell approximation, although computationally inexpensive, is inadequate not only in estimating but also capturing absorption trends for ambient BC. Here we develop a unified framework that encompasses the complex diversity in BC morphology and composition using a single metric, the phase shift parameter (ρBC), which quantifies how much phase shift the incoming light waves encounter across a particle compared to that in its absence. We systematically investigate variations in ρBC across the multi-space distribution of BC morphology, mixing state, mass, and composition as reported by field and laboratory observations. We find that ρBC>1 leads to decreased absorption by BC, which explains the weaker absorption enhancements observed in certain regional BC compared to laboratory results of similar mixing state. We formulate universal scaling laws centered on ρBC and provide physics-based insights regarding core–shell approximation overestimating BC light absorption. We conclude by packaging our framework in an open-source Python application to facilitate community-level use in future BC-related research. The package has two main functionalities. The first functionality is for forward problems, wherein experimentally measured BC mixing state and assumed BC morphology are input, and the aerosol absorption properties are output. The second functionality is for inverse problems, wherein experimentally measured BC mixing state and absorption are input, and the morphology of BC is returned. Further, if absorption is measured at multiple wavelengths, the package facilitates the estimation of the imaginary refractive index of coating materials by combining the forward and inverse procedures. Our framework thus provides a computationally inexpensive source for calculation of absorption by BC and can be used to constrain light absorption throughout the atmospheric lifetime of BC.

54 ENVIRONMENTAL SCIENCES↗

Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves

We formulate and implement a spectral method for solving the Schrödinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials such as nanotubes (of arbitrary chirality), nanowires, nanoribbons, chiral nanoassemblies, nanosprings and nanocoils, in an accurate, efficient and systematic manner. Our work is motivated by the observation that one of the most successful methods for carrying out electronic structure calculations of bulk/crystalline systems — the plane-wave method — is a spectral method based on eigenfunction expansion. Our scheme avoids computationally onerous approximations involving periodic supercells often employed in conventional plane-wave calculations of quasi-one-dimensional materials, and also overcomes several limitations of other discretization strategies, e.g., those based on finite differences and atomic orbitals. The basis functions in our method — called helical waves (or twisted waves) — are eigenfunctions of the Laplacian with symmetry adapted boundary conditions, and are expressible in terms of plane waves and Bessel functions in helical coordinates. We describe the setup of fast transforms to carry out discretization of the governing equations using our basis set, and the use of matrix-free iterative diagonalization to obtain the electronic eigenstates. Miscellaneous computational details, including the choice of eigensolvers, use of a preconditioning scheme, evaluation of oscillatory radial integrals and the imposition of a kinetic energy cutoff are discussed. We have implemented these strategies into a computational package called HelicES (Helical Electronic Structure). We demonstrate the utility of our method in carrying out systematic electronic structure calculations of various quasi-one-dimensional materials through numerous examples involving nanotubes, nanoribbons and nanowires. We also explore the convergence properties of our method, and assess its accuracy and computational efficiency by comparison against reference finite difference, transfer matrix method and plane-wave results. We anticipate that our method will find applications in computational nanomechanics and multiscale modeling, for carrying out transport calculations of interest to the field of semiconductor devices, and for the discovery of novel chiral phases of matter that are of relevance to the burgeoning quantum hardware industry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A novel approach to robust H{sub ∞} integral control for TS fuzzy systems

In this paper, a novel approach to the robust H{sub ∞} integral control for TS fuzzy systems is considered. The control design concept can significantly improve the system stability for such a system. Based on the H{sub ∞} control theory and linear matrix inequality approach, a set of sufficient conditions guarantee the stability of the system and the H{sub ∞} performance. The proposed RHFI controllers are able to work well with the complex nonlinearity and can overcome the effect of approximate rules in the fuzzy system in case of parametric uncertainty existing in the system. This enables the fuzzy system to give appropriate responses with a fewer number of membership functions. Finally, the proposed RHFI controllers are verified through a simulation example, i.e., DFIG wind energy system. The simulated results show that the stability of the system is satisfied and the H{sub ∞} performance is achieved.

97 MATHEMATICS AND COMPUTING↗

Solution of the Problem of Free Vibrations of a Nonthin Orthotropic Shallow Shell of Variable Thickness in the Refined Statement

We consider the problem of investigation of the spectrum of natural vibrations of a nonthin orthotropic shallow shell variable in two coordinate directions of thickness in the nonclassical statement. The approach to the solution of the obtained two-dimensional boundary-value problem is based on its reduction (by the method of spline-approximation of the unknown functions along one coordinate direction) to the one-dimensional problem with its subsequent solution. We study different cases of boundary conditions imposed on the contours of the shell. We also perform the comparison and analysis of the natural frequencies and modes of vibrations of orthotropic shells of constant and variable thickness.

42 ENGINEERING↗

Influence of the Variations of Orthotropy Parameters on 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 analyze the influence of orthotropy parameters on the stress state of hollow cylinders with cross sections in the form of connected concave semicorrugations subjected to the action of internal pressure under certain conditions on the ends. The results of investigations of the stress state are presented in the form of plots and a table.

36 MATERIALS SCIENCE↗

Approximate recoverability and relative entropy II: 2-positive channels of general von Neumann algebras

Abstract We generalize our results in paper I in this series to quantum channels between general von Neumann algebras, proving the approximate recoverability of states which undergo a small change in relative entropy through the channel. To this end, we derive a strengthened form of the quantum data processing inequality for the change in relative entropy of two states under a channel between two von Neumann algebras. Compared to the usual inequality, there is an explicit lower bound involving the fidelity between the original state and a recovery channel.

97 MATHEMATICS AND COMPUTING↗

SUBGR: A Program to Generate Subgroup Data for the Subgroup Resonance Self-Shielding Calculation

The Subgroup Data Generation (SUBGR) program generates subgroup data, including levels and weights from the resonance self-shielded cross section table as a function of background cross section. Depending on the nuclide and the energy range, these subgroup data can be generated by (a) narrow resonance approximation, (b) pointwise flux calculations for homogeneous media; and (c) pointwise flux calculations for heterogeneous lattice cells. The latter two options are performed by the AMPX module IRFFACTOR. These subgroup data are to be used in the Consortium for Advanced Simulation of Light Water Reactors (CASL) neutronic simulator MPACT, for which the primary resonance self-shielding method is the subgroup method.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A Fast and Accurate Method of Radiation Hydrodynamics Calculation in Spherical Symmetry

We develop a new numerical scheme for solving the radiative transfer equation in a spherically symmetric system. This scheme does not rely on any kind of diffusion approximation, and it is accurate for optically thin, thick, and intermediate systems. In the limit of a homogeneously distributed extinction coefficient, our method is very accurate and exceptionally fast. We combine this fast method with a slower but more generally applicable method to describe realistic problems. We perform various test calculations, including a simplified protostellar collapse simulation. We also discuss possible future improvements.

79 ASTRONOMY AND ASTROPHYSICS↗

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↗

Comparative accuracy of selected multiple scattering approximations

Doubling method computational results which have yielded plane albedo, total transmission and fractional absorption for plane-parallel atmospheres composed of cloud droplets are presently compared with data obtained with selected radiative transfer approximations. The relative and absolute accuracies of asymptotic theory for thick layers and delta-Eddington, Meador-Weaver (1980) and Coakley-Chylek (1975) approximations are compared as a function of optical thickness, solar zenith angle, and single scattering albedo. The delta-Eddington approximation is the most accurate for conservative scattering when the solar zenith angle is small, while Meador-Weaver is the most accurate for nonconservative scattering.

King, M. D.↗

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↗

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↗

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↗

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↗

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↗

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↗

A case study of view-factor rectification procedures for diffuse-gray radiation enclosure computations

The view factors which are used in diffuse-gray radiation enclosure calculations are often computed by approximate numerical integrations. These approximately calculated view factors will usually not satisfy the important physical constraints of reciprocity and closure. In this paper several view-factor rectification algorithms are reviewed and a rectification algorithm based on a least-squares numerical filtering scheme is proposed with both weighted and unweighted classes. A Monte-Carlo investigation is undertaken to study the propagation of view-factor and surface-area uncertainties into the heat transfer results of the diffuse-gray enclosure calculations. It is found that the weighted least-squares algorithm is vastly superior to the other rectification schemes for the reduction of the heat-flux sensitivities to view-factor uncertainties. In a sample problem, which has proven to be very sensitive to uncertainties in view factor, the heat transfer calculations with weighted least-squares rectified view factors are very good with an original view-factor matrix computed to only one-digit accuracy. All of the algorithms had roughly equivalent effects on the reduction in sensitivity to area uncertainty in this case study.

Taylor, Robert P.↗

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↗