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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Fast algorithms for evaluating the stress field of dislocation lines in anisotropic elastic media

In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this force calculation step can be significantly accelerated by the fast multipole method (FMM). In this study, we implemented and compared four different methods in isotropic and anisotropic elastic media: one based on the Taylor series expansion (Taylor FMM), one based on the spherical harmonics expansion (Spherical FMM), one kernel-independent method based on the Chebyshev interpolation (Chebyshev FMM), and a new kernel-independent method that we call the Lagrange FMM. The Taylor FMM is an existing method, used in ParaDiS, one of the most popular DD simulation softwares. The Spherical FMM employs a more compact multipole representation than the Taylor FMM does and is thus more efficient. However, both the Taylor FMM and the Spherical FMM are difficult to derive in anisotropic elastic media because the interaction force is complex and has no closed analytical formula. The Chebyshev FMM requires only being able to evaluate the interaction between dislocations and thus can be applied easily in anisotropic elastic media. But it has a relatively large memory footprint, which limits its usage. The Lagrange FMM was designed to be a memory-efficient black-box method. Lastly, various numerical experiments are presented to demonstrate the convergence and the scalability of the four methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Quantifying uncertainty in the process-structure relationship for Al–Cu solidification

Phase field method (PFM) is a simulation tool to predict microstructural evolution during solidification and is helpful to establish the process-structure relationship for alloys. The robustness of the relationship however is affected by model-form and parameter uncertainties in PFM. In this paper, the uncertainty associated with the thermodynamic and process parameters of PFM is studied and quantified. Surrogate modeling is used to interpolate four quantities of interests (QoIs), including dendritic perimeter, area, primary arm length, and solute segregation, as functions of thermodynamic and process parameters. A sparse grid approach is applied to mitigate the curse-of-dimensionality computational burden in uncertainty quantification. Polynomial chaos expansion is employed to obtain the probability density functions of the QoIs. The effect of parameter uncertainty on the Al–Cu dendritic growth during solidification simulation are investigated. Here, the results show that the dendritic morphology varies significantly with respect to the interface mobility and the initial temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Benchmarking machine learning strategies for phase-field problems

Abstract We present a comprehensive benchmarking framework for evaluating machine-learning approaches applied to phase-field problems. This framework focuses on four key analysis areas crucial for assessing the performance of such approaches in a systematic and structured way. Firstly, interpolation tasks are examined to identify trends in prediction accuracy and accumulation of error over simulation time. Secondly, extrapolation tasks are also evaluated according to the same metrics. Thirdly, the relationship between model performance and data requirements is investigated to understand the impact on predictions and robustness of these approaches. Finally, systematic errors are analyzed to identify specific events or inadvertent rare events triggering high errors. Quantitative metrics evaluating the local and global description of the microstructure evolution, along with other scalar metrics representative of phase-field problems, are used across these four analysis areas. This benchmarking framework provides a path to evaluate the effectiveness and limitations of machine-learning strategies applied to phase-field problems, ultimately facilitating their practical application.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Radial coordinate maps, radial vectors, and binormal vectors for 5/6, 5/5 and 5/4 edge island domains in W7-X

Abstract The edge island domain in Wendelstein 7-X consists of divertor islands whose position coincide with the location of rational values of the rotational transform - ι ≈ ( 5 / 6 , 5 / 5 , 5 / 4 ) and surround the main confinement volume (the ‘main plasma’), providing the magnetic topology for an island divertor. The 5/5 edge consists of five individual islands that are unconnected. In contrast, a single island connects onto itself after 6 or 4 toroidal transits in the 5/6 or 5/4 edge, respectively. Many interesting phenomena are related to these islands and diagnostic analyses require a mapping from ‘laboratory’ or real space coordinates to the island coordinate system (ICS). A procedure is described here to calculate several scalar and vector quantities for closed island structures which can be utilized in fast interpolation schemes for inverse maps. For the 5/5 edge, a fixed-boundary vacuum (zero beta) magneto-hydrodynamic solution of the 5/5 island is found with the Variational Moments Equilibrium Code, VMEC. The solution is compatible with already existing routines which determine the radial and binormal vectors of VMEC solutions at arbitrary laboratory coordinates. VMEC does not support solutions for the 5/4 and 5/6 islands, but the radial and binormal vectors are available in a local 2D Fourier ICS.

Physics↗
DOE OSTI2025

Magnetic mesh generation and field line reconstruction for scrape-off layer and divertor modeling in stellarators

The design of divertor targets and baffles for optimal heat and particle exhaust from magnetically confined fusion plasmas requires a combination of fast, low-fidelity models (such as EMC3-Lite (Feng 2022 Plasma Phys. Control. Fusion 64 125012)) for scoping studies and high-fidelity ones (such as EMC3-EIRENE (Feng et al 2014 Contrib. Plasma Phys. 54 426–31)) for verification. Both of those approaches benefit from a magnetic flux tube mesh for fast interpolation and mapping of field line segments (Feng et al 2005 Phys. Plasmas 12 052505). A new automated mesh generator for unstructured quadrilateral flux tubes with adaptive refinement is presented and integrated into FLARE (Frerichs 2024 Nucl. Fusion 64 106034). For HSX with an extended first wall, it is found that several layers of flux tubes can span the entire half field period before splitting is required. This is an advantage over the traditional setup of the EMC3-EIRENE mesh where careful construction of several sub- domains is required already for the much tighter present first wall. In particular, there is no longer the need to manually construct a suitable outer boundary for the mesh. The divide and conquer paradigm with unstructured mesh layout offers a powerful alternative for fast head load approximation that is suitable for integration into optimization workflows. Further examples for W7-X and CTH demonstrate the versatile application range.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Coherent quantum dynamics in donor–bridge–acceptor systems: beyond the hopping and super-exchange mechanisms

The population transfer dynamics of model donor–bridge–acceptor systems is studied by comparing a recently developed polaron-transformed quantum master equation (PQME) with the well-known Redfield and Förster theories of quantum transport. We show that the PQME approach reduces to these two theories in their respective limits of validity and naturally interpolates between them as a function of the system–bath coupling strength. By exploring the parameter space of our model problem, we identify novel regimes of transport dynamics in bridged systems like those encountered in biological and organic energy transfer problems. Furthermore, we demonstrate that three-level systems like the ones studied herein represent ideal minimal models for the identification of quantum coherent transport as embodied in super-exchange phenomena that cannot be captured by Förster-like hopping approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Discontinuous Galerkin discretization for quantum simulation of chemistry

All-electron electronic structure methods based on the linear combination of atomic orbitals method with Gaussian basis set discretization offer a well established, compact representation that forms much of the foundation of modern correlated quantum chemistry calculations—on both classical and quantum computers. Despite their ability to describe essential physics with relatively few basis functions, these representations can suffer from a quartic growth of the number of integrals. Recent results have shown that, for some quantum and classical algorithms, moving to representations with diagonal two-body operators can result in dramatically lower asymptotic costs, even if the number of functions required increases significantly. We introduce a way to interpolate between the two regimes in a systematic and controllable manner, such that the number of functions is minimized while maintaining a block-diagonal structure of the two-body operator and desirable properties of an original, primitive basis. Techniques are analyzed for leveraging the structure of this new representation on quantum computers. Empirical results for hydrogen chains suggest a scaling improvement from O(N 4.5 ) in molecular orbital representations to O(N 2.6 ) in our representation for quantum evolution in a fault-tolerant setting, and exhibit a constant factor crossover at 15 to 20 atoms. Moreover, we test these methods using modern density matrix renormalization group methods classically, and achieve excellent accuracy with respect to the complete basis set limit with a speedup of 1–2 orders of magnitude with respect to using the primitive or Gaussian basis sets alone. These results suggest our representation provides significant cost reductions while maintaining accuracy relative to molecular orbital or strictly diagonal approaches for modest-sized systems in both classical and quantum computation for correlated systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Dark matter CMB constraints and likelihoods for poor particle physicists

The cosmic microwave background provides constraints on the annihilation and decay of light dark matter at redshifts between 100 and 1000, the strength of which depends upon the fraction of energy ending up in the form of electrons and photons. The resulting constraints are usually presented for a limited selection of annihilation and decay channels. Here we provide constraints on the annihilation cross section and decay rate, at discrete values of the dark matter mass m{sub χ}, for all the annihilation and decay channels whose secondary spectra have been computed using PYTHIA in arXiv:1012.4515 (''PPPC 4 DM ID: a poor particle physicist cookbook for dark matter indirect detection''), namely e, μ, τ, V → e, V → μ, V → τ, u, d s, c, b, t, γ, g, W, Z and h. By interpolating in mass, these can be used to find the CMB constraints and likelihood functions from WMAP7 and Planck for a wide range of dark matter models, including those with annihilation or decay into a linear combination of different channels.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Friction forces on phase transition fronts

In cosmological first-order phase transitions, the microscopic interaction of the phase transition fronts with non-equilibrium plasma particles manifests itself macroscopically as friction forces. In general, it is a nontrivial problem to compute these forces, and only two limits have been studied, namely, that of very slow walls and, more recently, ultra-relativistic walls which run away. In this paper we consider ultra-relativistic velocities and show that stationary solutions still exist when the parameters allow the existence of runaway walls. Hence, we discuss the necessary and sufficient conditions for the fronts to actually run away. We also propose a phenomenological model for the friction, which interpolates between the non-relativistic and ultra-relativistic values. Thus, the friction depends on two friction coefficients which can be calculated for specific models. We then study the velocity of phase transition fronts as a function of the friction parameters, the thermodynamic parameters, and the amount of supercooling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A no-scale inflationary model to fit them all

The magnitude of B-mode polarization in the cosmic microwave background as measured by BICEP2 favours models of chaotic inflation with a quadratic m{sup 2} φ{sup 2}/2 potential, whereas data from the Planck satellite favour a small value of the tensor-to-scalar perturbation ratio r that is highly consistent with the Starobinsky R +R{sup 2} model. Reality may lie somewhere between these two scenarios. In this paper we propose a minimal two-field no-scale supergravity model that interpolates between quadratic and Starobinsky-like inflation as limiting cases, while retaining the successful prediction n{sub s} ≅ 0.96.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Light sterile neutrinos and inflationary freedom

We perform a cosmological analysis in which we allow the primordial power spectrum of scalar perturbations to assume a shape that is different from the usual power-law predicted by the simplest models of cosmological inflation. We parameterize the free primordial power spectrum with a ''piecewise cubic Hermite interpolating polynomial'' (PCHIP). We consider a 3+1 neutrino mixing model with a sterile neutrino having a mass at the eV scale, which can explain the anomalies observed in short-baseline neutrino oscillation experiments. We find that the freedom of the primordial power spectrum allows to reconcile the cosmological data with a fully thermalized sterile neutrino in the early Universe. Moreover, the cosmological analysis gives us some information on the shape of the primordial power spectrum, which presents a feature around the wavenumber k=0.002 Mpc{sup −1}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Randers geometry as MOND/dark matter

We consider a deviation of the physical length from the Riemann geometry toward the Randers'. We construct a consistent second-order relativistic theory of gravity that dynamically reduces to the Einstein-Hilbert theory for the strong and Newtonian gravity while its weak gravitational regime reproduces MOND and the gravitational lensing attributed to the dark matter halo. It also naturally accommodates the observed value of the cosmological constant. We show that it predicts a few percent deviation for the post Newtonian parameter γ in a part of the regime that interpolates the Newtonian regime to the MOND regime. The deviation is consistent with the reported observations but can possibly be detected by fine-tuned refinements of the current data or specified future observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Speeding up N-body simulations of modified gravity: Vainshtein screening models

We introduce and demonstrate the power of a method to speed up current iterative techniques for N-body modified gravity simulations. Our method is based on the observation that the accuracy of the final result is not compromised if the calculation of the fifth force becomes less accurate, but substantially faster, in high-density regions where it is relatively weak due to screening. We focus on the nDGP model which employs Vainshtein screening, and test our method by running AMR simulations in which the fifth force on the finer levels of the mesh (high density) is not obtained iteratively, but instead interpolated from coarser levels. The calculation of the standard gravity component of the force still employs the full AMR structure. We show that the impact this has on the matter power spectrum is below 1% for k < 5h/Mpc at 0z = , and even smaller at higher redshift. The impact on halo properties is also small (∼< 3% for abundance, profiles, mass; and ∼< 0.05% for positions and velocities). The method can boost the performance of modified gravity simulations by more than a factor of 10. This allows them to run on timescales similar to GR simulations and to push them to resolution levels that were previously hard to achieve.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Higgs inflation, reheating and gravitino production in no-scale Supersymmetric GUTs

We extend our previous study of supersymmetric Higgs inflation in the context of no-scale supergravity and grand unification, to include models based on the flipped SU(5) and the Pati-Salam group. Like the previous SU(5) GUT model, these yield a class of inflation models whose inflation predictions interpolate between those of the quadratic chaotic inflation and Starobinsky-like inflation, while avoiding tension with proton decay limits. We further analyse the reheating process in these models, and derive the number of e-folds, which is independent of the reheating temperature. We derive the corresponding predictions for the scalar tilt and the tensor-to-scalar ratio in cosmic microwave background perturbations, as well as discussing the gravitino production following inflation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A parametrisation of modified gravity on nonlinear cosmological scales

Viable modifications of gravity on cosmological scales predominantly rely on screening mechanisms to recover Einstein's Theory of General Relativity in the Solar System, where it has been well tested. A parametrisation of the effects of such modifications in the spherical collapse model is presented here for the use of modelling the modified nonlinear cosmological structure. The formalism allows an embedding of the different screening mechanisms operating in scalar-tensor theories through large values of the gravitational potential or its first or second derivatives as well as of linear suppression effects or more general transitions between modified and Einstein gravity limits. Each screening or suppression mechanism is parametrised by a time, mass, and environment dependent screening scale, an effective modified gravitational coupling in the fully unscreened limit that can be matched to linear theory, the exponent of a power-law radial profile of the screened coupling, determined by derivatives, symmetries, and potentials in the scalar field equation, and an interpolation rate between the screened and unscreened limits. Along with generalised perturbative methods, the parametrisation may be used to formulate a nonlinear extension to the linear parametrised post-Friedmannian framework to enable generalised tests of gravity with the wealth of observations from the nonlinear cosmological regime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Domain walls and gravitational waves in the Standard Model

We study domain walls which can be created in the Standard Model under the assumption that it is valid up to very high energy scales. We focus on domain walls interpolating between the physical electroweak vacuum and the global minimum appearing at very high field strengths. The creation of the network which ends up in the electroweak vacuum percolating through the Universe is not as difficult to obtain as one may expect, although it requires certain tuning of initial conditions. Our numerical simulations confirm that such domain walls would swiftly decay and thus cannot dominate the Universe. We discuss the possibility of detection of gravitational waves produced in this scenario. We have found that for the standard cosmology the energy density of these gravitational waves is too small to be observed in present and planned detectors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Sourcing dark matter and dark energy from α-attractors

In [1], Kallosh and Linde drew attention to a new family of superconformal inflationary potentials, subsequently called α-attractors [2]. The α-attractor family can interpolate between a large class of inflationary models. It also has an important theoretical underpinning within the framework of supergravity. We demonstrate that the α-attractors have an even wider appeal since they may describe dark matter and perhaps even dark energy. The dark matter associated with the α-attractors, which we call α-dark matter (αDM), shares many of the attractive features of fuzzy dark matter, with V (φ) = ½ m {sup 2}φ{sup 2}, while having none of its drawbacks. Like fuzzy dark matter, αDM can have a large Jeans length which could resolve the cusp-core and substructure problems faced by standard cold dark matter. αDM also has an appealing tracker property which enables it to converge to the late-time dark matter asymptote, ( w ) ≅ 0, from a wide range of initial conditions. It thus avoids the enormous fine-tuning problems faced by the m {sup 2}φ{sup 2} potential in describing dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Halo-independence with quantified maximum entropy at DAMA/LIBRA

Using the DAMA/LIBRA anomaly as an example, we formalise the notion of halo-independence in the context of Bayesian statistics and quantified maximum entropy. We consider an infinite set of possible profiles, weighted by an entropic prior and constrained by a likelihood describing noisy measurements of modulated moments by DAMA/LIBRA. Assuming an isotropic dark matter (DM) profile in the galactic rest frame, we find the most plausible DM profiles and predictions for unmodulated signal rates at DAMA/LIBRA. The entropic prior contains an a priori unknown regularisation factor, β, that describes the strength of our conviction that the profile is approximately Maxwellian. By varying β, we smoothly interpolate between a halo-independent and a halo-dependent analysis, thus exploring the impact of prior information about the DM profile.

79 ASTRONOMY AND ASTROPHYSICS↗