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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Compressive sampling of polynomial chaos expansions: Convergence analysis and sampling strategies

Sampling orthogonal polynomial bases via Monte Carlo is of interest for uncertainty quantification of models with random inputs, using Polynomial Chaos (PC) expansions. It is known that bounding a probabilistic parameter, referred to as coherence, yields a bound on the number of samples necessary to identify coefficients in a sparse PC expansion via solution to an ℓ{sub 1}-minimization problem. Utilizing results for orthogonal polynomials, we bound the coherence parameter for polynomials of Hermite and Legendre type under their respective natural sampling distribution. In both polynomial bases we identify an importance sampling distribution which yields a bound with weaker dependence on the order of the approximation. For more general orthonormal bases, we propose the coherence-optimal sampling: a Markov Chain Monte Carlo sampling, which directly uses the basis functions under consideration to achieve a statistical optimality among all sampling schemes with identical support. We demonstrate these different sampling strategies numerically in both high-order and high-dimensional, manufactured PC expansions. In addition, the quality of each sampling method is compared in the identification of solutions to two differential equations, one with a high-dimensional random input and the other with a high-order PC expansion. In both cases, the coherence-optimal sampling scheme leads to similar or considerably improved accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On the equivalence of LIST and DIIS methods for convergence acceleration

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

High Thermoelectric Performance in PbSe–NaSbSe 2 Alloys from Valence Band Convergence and Low Thermal Conductivity

PbSe is an attractive thermoelectric material due to its favorable electronic structure, high melting point, and lower cost compared to PbTe. Herein, the hitherto unexplored alloys of PbSe with NaSbSe 2 (NaPb m SbSe m+2 ) are described and the most promising p-type PbSe-based thermoelectrics are found among them. Surprisingly, it is observed that below 500 K, NaPb m SbSe m+2 exhibits unorthodox semiconducting-like electrical conductivity, despite possessing degenerate carrier densities of ≈10 20 cm -3 . Here, it is shown that the peculiar behavior derives from carrier scattering by the grain boundaries. It is further demonstrated that the high solubility of NaSbSe 2 in PbSe augments both the thermoelectric properties while maintaining a rock salt structure. Namely, density functional theory calculations and photoemission spectroscopy demonstrate that introduction of NaSbSe 2 lowers the energy separation between the L- and Σ-valence bands and enhances the power factors under 700 K. The crystallographic disorder of Na + , Pb 2+ , and Sb 3+ moreover provides exceptionally strong point defect phonon scattering yielding low lattice thermal conductivities of 1–0.55 W m -1 K -1 between 400 and 873 K without nanostructures. As a consequence, NaPb 10 SbSe 12 achieves maximum ZT ≈1.4 near 900 K when optimally doped. More importantly, NaPb 10 SbSe 12 maintains high ZT across a broad temperature range, giving an estimated record ZT avg of ≈0.64 between 400 and 873 K, a significant improvement over existing p-type PbSe thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Recent Advances in the Design of Ionenes: Toward Convergence with High–Performance Polymers

Ionenes, condensation polymers wherein the charge (typically cationic) lies directly within the polymer backbone, have been known for over 85 years. Historically, ionenes have been synthesized from 3° diamines and α,ω-dihaloalkanes, forming chains of ammonium cations tethered by flexible hydrocarbon linkages with “free” halide anions. However, the requisite building blocks of ionenes are by no means limited only to such molecules. In recent years, ionenes with more sophisticated backbone chemistries have been produced, with a trend toward the use of functionalities associated with classical “high-performance” condensation polymers such as polyimides and polyarylamides. The expansion of ionenes is also catalyzed by the rapid growth of research in imidazolium-based ionic liquids (ILs), wherein the combination of ionenes with ILs can yield unexpected behaviors. Furthermore, when considering the largely unexplored experimental space in anionic ionenes, the opportunities for new materials are virtually endless. Furthermore, this review primarily focuses on developments in ionenes published in the scientific literature since 2010, but also includes some older examples that may not have received sufficient attention at the time of their original publication yet can provide some key lessons for the future of ionene design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Entanglement entropy converges to classical entropy around periodic orbits

We consider oscillators evolving subject to a periodic driving force that dynamically entangles them, and argue that this gives the linearized evolution around periodic orbits in a general chaotic Hamiltonian dynamical system. We show that the entanglement entropy, after tracing over half of the oscillators, generically asymptotes to linear growth at a rate given by the sum of the positive Lyapunov exponents of the system. These exponents give a classical entropy growth rate, in the sense of Kolmogorov, Sinai and Pesin. We also calculate the dependence of this entropy on linear mixtures of the oscillator Hilbert-space factors, to investigate the dependence of the entanglement entropy on the choice of coarse graining. We find that for almost all choices the asymptotic growth rate is the same.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Physics-Informed CoKriging: A Gaussian-Process-Regression-Based Multifidelity Method for Data-Model Convergence

In this work, we propose a new Gaussian process regression (GPR)-based multifidelity method: physics-informed CoKriging (CoPhIK). In CoKriging-based multifidelity methods, the quantities of interest are modeled as linear combinations of multiple parameterized stationary Gaussian processes (GPs), and the hyperparameters of these GPs are estimated from data via optimization. In CoPhIK, we construct a GP representing low-fidelity data using physics-informed Kriging (PhIK), and model the discrepancy between low- and highfidelity data using a parameterized GP with hyperparameters identified via optimization. Our approach reduces the cost of optimization for inferring hyperparameters by incorporating partial physical knowledge. We prove that the physical constraints in the form of deterministic linear operators are satisfied up to an error bound. Furthermore, we combine CoPhIK with a greedy active learning algorithm for guiding the selection of additional observation locations. The eciency and accuracy of CoPhIK are demonstrated for reconstructing the partially observed modified Branin function, reconstructing the sparsely observed state of a steady state heat transport problem, and learning a conservative tracer distribution from sparse tracer concentration measurements.

Yang, Xiu↗
DOE OSTI2016

Fundamental form of the electrostatic δf-PIC algorithm and discovery of a converged numerical instability

The δf particle-in-cell algorithm has been a useful tool in studying the physics of plasmas, particularly turbulent magnetized plasmas in the context of gyrokinetics. The reduction in noise due to not having to resolve the full distribution function indicates an efficiency advantage over the standard (“full-f”) particle-in-cell. Despite its successes, the algorithm behaves strangely in some circumstances. In this work, we document a fully resolved numerical instability that occurs in the simplest of multiple-species test cases: the electrostatic Ω{sub H} mode. There is also a poorly understood numerical instability that occurs when one is under-resolved in particle number, which may require a prohibitively large number of particles to stabilize. Both of these are independent of the time-stepping scheme, and we conclude that they exist if the time advancement were exact. The exact analytic form of the algorithm is presented, and several schemes for mitigating these instabilities are also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗