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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion

We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where vesicles are subjected to compression between two plates or subjected to insertion into narrow channels. Analysis methods are developed for mapping particle configurations to continuum fields with spherical harmonics representations. Heterogeneous vesicles are found to exhibit rich behaviors where the heterogeneity can amplify surface two-point correlations, reduce resistance during compression, and augment vesicle transport times in channels. The developed methods provide general approaches for characterizing the mechanics of coarse-grained heterogeneous systems taking into account the roles of thermal fluctuations, geometry, and phase separation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Machine Learned Empirical Numerical Integrator from Simulated Data

Recently, a number of state-of-the-art surrogate machine learning (ML) models have been designed for global weather and climate prediction, which have been trained using reanalysis data products. Reanalysis data products are constructed using numerical model simulations that combine numerical integration of partial differential equations and parameterization schemes. These products are typically only archived and made available using coarsened spatial and temporal resolutions. This study explores the impact of the numerical generation methods used to produce the training datasets and the temporal resolution of those datasets on machine learning surrogate models. Using the nonlinear vector autoregression (NVAR) machine as an explainable ML technique, simple dynamical systems are emulated with ML models trained on data produced by three classical numerical integration schemes. NVAR is validated as a skillful ML method, capable of producing accurate predictions and, more importantly, reconstructing both the underlying dynamics and the numerical integration scheme used to generate the training data. However, the machine fails to generalize predictions on unseen test data generated by different numerical integration schemes, despite the underlying dynamical system being the same. This result provides a word of caution for the growing field of machine learning emulation of weather and climate dynamics. Furthermore, we illustrate using NVAR that training on temporally coarsened data may increase the required complexity of ML models and potentially introduce new numerical challenges. Finally, we discover that empirical integration schemes with arbitrary time-stepping sizes can be constructed directly from the data, which implies a potential for the development of empirical numerical integration schemes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

We have used diffusion Monte Carlo (DMC) to perform calculations on the L7 benchmark set. DMC is a stochastic numerical integration scheme in real-space and part of a larger set of quantum Monte Carlo methods. The L7 set was designed to test the ability of electronic structure methods to include dispersive interactions. While the agreement between DMC and quantum-chemical state-of-the-art methods is excellent for some of the structures, there are significant differences in others. In contrast to wavefunction-based quantum chemical methods, DMC is a first-principle many-body method with the many-body wavefunction evolving in real space. It includes explicitly all electron–electron interactions and is relatively insensitive to the size of the basis set.

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

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

In this paper, we present a method to accurately and efficiently calculate many-body states of interacting carriers in quantum nanostructures based on a combination of iterative selection of configurations and perturbation theory. This method enables investigations of large excitonic complexes and multielectron systems with near full configuration interaction accuracy, even though only a small subspace of the full many-body Hilbert space is sampled, thus saving orders of magnitudes in computational resources. Important advantages of this method are that the convergence is controlled by a single parameter, the threshold, and that ground and excited states can be treated on an equal footing. On the example of InAsP nanowire quantum dots described using a million-atom tight-binding approach, we demonstrate the extreme efficiency of the method by numerical studies of large excitonic complexes filling up to the fourth electronic shell. We find that the method generally converges fast as a function of the threshold, profiting from a significant acceleration due to the perturbative corrections. The role of the choice of single-particle basis states is discussed. It is found that the algorithm converges faster in the Hartree-Fock basis only for highly charged systems, where Coulomb repulsion dominates. Finally, based on the observation that second-order perturbative energy corrections only depend on off-diagonal elements of the many-body Hamiltonian, we present a way to accurately calculate many-body states that requires only a relatively small number of Coulomb matrix elements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fisher for complements: extracting cosmology and neutrino mass from the counts-in-cells PDF

In this work, we comprehensively analyse the cosmology dependence of counts-in-cells statistics. Furthermore, we focus on the shape of the one-point probability distribution function (PDF) of the matter density field at mildly non-linear scales. Based on large-deviation statistics, we parametrize the cosmology dependence of the matter PDF in terms of the linear power spectrum, the growth factor, the spherical collapse dynamics, and the non-linear variance. We extend our formalism to include massive neutrinos, finding that the total matter PDF is highly sensitive to the total neutrino mass Mν and can disentangle it from the clustering amplitude σ 8 . Additionally, using more than a million PDFs extracted from the Quijote simulations, we determine the response of the matter PDF to changing parameters in the νΛCDM model and successfully cross-validate the theoretical model and the simulation measurements. We present the first νΛCDM Fisher forecast for the matter PDF at multiple scales and redshifts, and its combination with the matter power spectrum. We establish that the matter PDF and the matter power spectrum are highly complementary at mildly non-linear scales. The matter PDF is particularly powerful for constraining the matter density Ωm, clustering amplitude σ 8 and the total neutrino mass Mν. Adding the mildly non-linear matter PDF to the mildly non-linear matter power spectrum improves constraints on Ω m by a factor of 5 and σ 8 by a factor of 2 when considering the three lowest redshifts. In our joint analysis of the matter PDF and matter power spectrum at three redshifts, the total neutrino mass is constrained to better than 0.01 eV with a total volume of 6 (Gpc h -1 ) 3 . We discuss how density-split statistics can be used to translate those encouraging results for the matter PDF into realistic observables in galaxy surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

A variational mimetic finite difference method for elliptic interface problems on non-matching polytopal meshes with geometric interface inconsistencies

A new variational mimetic finite difference method for elliptic interface problems with perfect and imperfect thermal contacts on non-matching polytopal meshes with geometric interface inconsistencies is developed and analyzed theoretically and numerically. The method is defined on multiple non-matching submeshes with gaps and overlaps along their interfaces. The discrete equations are derived from a minimization problem for the augmented Dirichlet functional. For a perfect thermal contact, the functional uses a modified mimetic gradient with extended stencil which couples unknowns from both sides of an interface, as well as penalty terms to enforce weak continuity of temperature across the interface. The method leads to a symmetric positive definite matrix for any scaling of the penalty terms. For an imperfect thermal contact, the Dirichlet functional is supplemented with a quadratic jump term along the interface related to the interface thermal resistance. We prove that the method conserves the total heat flux across each interface. In conclusion, the obtained results are verified with numerical experiments showing convergence in the discrete L 2 and L ∞ norms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Time-evolution methods for matrix-product states

Highlights: • Introductory review of time-evolution methods for matrix-product states. • Detailed description of five state-of-the-art algorithms. • Extended comparison of numerical examples. • Extended error analysis of each algorithm. • Pseudo-code examples towards an implementation where necessary. - Abstract: Matrix-product states have become the de facto standard for the representation of one-dimensional quantum many body states. During the last few years, numerous new methods have been introduced to evaluate the time evolution of a matrix-product state. Here, we will review and summarize the recent work on this topic as applied to finite quantum systems. We will explain and compare the different methods available to construct a time-evolved matrix-product state, namely the time-evolving block decimation, the MPO W{sup I,II} method, the global Krylov method, the local Krylov method and the one- and two-site time-dependent variational principle. We will also apply these methods to four different representative examples of current problem settings in condensed matter physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Constructing precisely quasi-isodynamic magnetic fields

We present a novel method for numerically finding quasi-isodynamic stellarator magnetic fields with excellent fast-particle confinement and extremely small neoclassical transport. The method works particularly well in configurations with only one field period. We examine the properties of these newfound quasi-isodynamic configurations, including their transport coefficients, particle confinement and available energy for trapped-electron-instability-driven turbulence, as well as the degree to which they change when a finite pressure profile is added. We finally discuss the differences between the magnetic axes of the optimized solutions and their respective initial conditions, and conclude with the prospects for future quasi-isodynamic optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem–bath couplings

This paper extends the previously reported theory of dissipation pathways [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem–bath coupling, which is often required to model molecular systems where the environment directly influences transitions and couplings between subsystem states. We systematically derive master equations for both population transfer and dissipation into individual bath components, for which we also rigorously prove energy conservation and detailed balance. The approach is based on second-order perturbation theory with respect to the subsystem–bath couplings, whose form is not limited to any specific model. The accuracy of the developed method is tested by applying it to diverse model Hamiltonians involving linearly coupled harmonic oscillator baths and comparing the outcomes against the hierarchical equations of motion (HEOM) method. Overall, our method accurately quantifies the contributions of specific bath components to the overall dissipation while significantly reducing the computational cost compared to numerically exact methods such as HEOM, thus offering a path to examine how vibronic interactions steer non-adiabatic processes in realistic chemical systems.

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

Floquet dynamics of disordered bands with isolated critical energies

We investigate localization properties of driven models which exhibit a subextensive number of extended states in the static setting. We consider instances where the extended modes are or are not protected by topological considerations. To this end, we contrast the strongly driven, disordered, lowest Landau level, which we refer to as the random Landau model (RLM), with the random dimer model (RDM); the RDM also has a subextensive set of delocalized modes in the middle of the spectrum whose origin is not topological. We map the driven models on to a higher-dimensional effective model and numerically compute the localization length as a function of disorder strength, drive amplitude, and frequency using the recursive Green's function method. Our numerical results indicate that, in the presence of a strong drive (low frequency and/or large drive amplitude), the topologically protected RLM continues to exhibit a spectrum with both localized and delocalized (or critical) modes, but the spectral range of delocalized modes is enhanced by the driving. This occurs due to an admixture of the localized modes with extended modes arising due to the topologically protected critical energy in the middle of the spectrum. On the other hand, in the RDM, a weak drive immediately localizes the entire spectrum. This occurs in contrast to the naive expectation from perturbation theory that mixing between localized and delocalized modes generically enhances the delocalization of all modes. Our work highlights the importance of the origin of the delocalized modes in the localization properties of the corresponding Floquet model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Benchmarking NIMROD continuum kinetic formulations through the steady-state poloidal flow

In this work, continuum kinetic formulations are employed as a mechanism to include closure physics in an extended magnetohydrodynamics model. Two continuum kinetic approaches have been implemented in the plasma fluid code NIMROD [Sovinec et al., “Nonlinear magnetohydrodynamics with high-order finite elements,” J. Comput. Phys. 195, 355 (2004)] including a Chapman–Enskog-like (CEL) formulation and a more conventional df approach. Ion kinetic closure schemes are employed to describe the neoclassical flow properties in axisymmetric toroidal geometry. In particular, predictions for steady-state values of poloidal flow profiles in tokamak geometry are provided using both the df formulation and two different solution techniques for the CEL approach. These results are benchmarked against analytic theory predictions as well as results from the drift kinetic code DK4D. The continuum kinetic formulations employed here show agreement with both the analytic theory and DK4D results, and offer a novel velocity space representation involving higher-order finite elements in pitch angle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Benchmark of numerical modeling approaches on the systematic performance evaluation of wave energy converters

Different numerical modeling methods have been developed and applied to evaluate a variety of performance indicators of wave energy converters (WECs), including the power performance, structural loads, levelized cost of energy, etc. Based on the modeling fidelity, the commonly used numerical modeling approaches can be classified as linear modeling, weakly nonlinear modeling and fully nonlinear modeling approaches. Each method differs in accuracy and computational efficiency, making them suitable for different stages of WEC design. However, the selection of modeling approach could significantly impact evaluation outcomes. For instance, simplified linear models may underestimate structural loads or overestimate energy production in some operational conditions, potentially leading to less cost-effective designs. Given the widespread utilization of these models, it is essential to understand the uncertainties brought by them in performance evaluations. This work is dedicated to benchmarking different linear-potential-flow-based numerical models for evaluating the systematic performance of WECs. Three representative numerical modeling approaches are considered in this work, including linear frequency-domain modeling, statistically linearized spectral-domain modeling and Cummins equation-based nonlinear time-domain modeling. A generic point absorber WEC is considered as the research reference in this work, and different sea sites are taken into account. The numerical models are utilized to predict critical performance indicators, including power performance, the annual energy production, the capacity factor, the levelized cost of energy and the PTO fatigue loads. By comparing the results, this work identifies the uncertainties associated with different modeling approaches in evaluating WEC performance.

Fatigue↗
DOE OSTI2023

MadNIS - Neural multi-channel importance sampling

Theory predictions for the LHC require precise numerical phase-space integration and generation of unweighted events. We combine machine-learned multi-channel weights with a normalizing flow for importance sampling, to improve classical methods for numerical integration. We develop an efficient bi-directional setup based on an invertible network, combining online and buffered training for potentially expensive integrands. We illustrate our method for the Drell-Yan process with an additional narrow resonance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measuring Black Hole Light Echoes with Very Long Baseline Interferometry

Light passing near a black hole can follow multiple paths from an emission source to an observer due to strong gravitational lensing. Photons following different paths take different amounts of time to reach the observer, which produces an echo signature in the image. The characteristic echo delay is determined primarily by the mass of the black hole, but it is also influenced by the black hole spin and inclination to the observer. In the Kerr geometry, echo images are demagnified, rotated, and sheared copies of the direct image and lie within a restricted region of the image. Echo images have exponentially suppressed flux, and temporal correlations within the flow make it challenging to directly detect light echoes from the total light curve. In this Letter, we propose a novel method to search for light echoes by correlating the total light curve with the interferometric signal at high spatial frequencies, which is a proxy for indirect emission. We explore the viability of our method using numerical general relativistic magnetohydrodynamic simulations of a near-face-on accretion system scaled to M87-like parameters. We demonstrate that our method can be used to directly infer the echo delay period in simulated data. An echo detection would be clear evidence that we have captured photons that have circled the black hole, and a high-fidelity echo measurement would provide an independent measure of fundamental black hole parameters. Our results suggest that detecting echoes may be achievable through interferometric observations with a modest space-based very long baseline interferometry mission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A non‐intrusive domain‐decomposition model reduction method for linear steady‐state partial differential equations with random coefficients

Abstract Domain decomposition methods have been proved to be an effective strategy to reduce the dimension of parametric partial differential equations (PDEs). However, existing domain decomposition methods for parametric PDEs are usually intrusive, which means domain decomposition based solvers need to be implemented from scratch for each target parametric PDE. To address this issue, we develop a new non‐intrusive domain‐decomposition model reduction method for linear steady‐state PDEs with random‐field coefficients. As a variant of our previous work by Mu and Zhang, the new method only needs access to the final linear system, that is, the global stiffness matrix and the right hand side, of a deterministic PDE solver, in order to build a domain‐decomposition‐based reduced model without intrusive implementation from scratch. The key idea is to remove the interface condition between sub‐domains and rely on the correlation between columns of the linear system to couple the sub‐domains. The non‐intrusive feature enables the applicability of the proposed method to a broader class of uncertainty quantification problems, where many legacy codes/solvers can be fully reused by our method. Two numerical examples including diffusion equations with random diffusivity and convection‐dominated transport with random velocity, are provided to demonstrate the effectiveness and efficiency of our method.

Zhang, Guannan↗
DOE OSTI2023

High Power Targetry R&D and support for future generation accelerator

A high-power target system is a key beam element to complete future High Energy Physics (HEP) experiments. The target endures high power pulsed beam, leading to high cycle thermal stresses/pressures and thermal shocks. The increased beam power will also create significant challenges such as corrosion and radiation damage that can cause harmful effects on the material and degrade their mechanical and thermal properties during irradiation. This can eventually lead to the failure of the material and drastically reduce the lifetime of targets and beam intercepting devices. Designing a reliable target is already a challenge for MW class facilities today and has led several major accelerator facilities to operate at lower power due to target concerns. With present plans to increase beam power for next generation accelerator facilities in the next decade and the multi-year time-scale to acquire the knowledge on material behavior under such extreme environment, timely R&D of robust high-power targets is critical to fully secure the physics benefits of ambitious accelerator power upgrades. The next generation of high-power targets for future accelerators will use more complex geometries, novel materials, and new concepts allowing better high heat flux cooling methods. Advanced numerical simulations need to be developed to satisfy the physical design requirements of reliable beam-intercepting devices. In parallel, radiation hardened beam instrumentation irradiation methods for high-power targets must be further developed. Additional irradiation facilities are needed since only a few facilities worldwide offer beams for target testing, and the beam provided may not be appropriate for the specific facility or project. Thus, a comprehensive research and development program must be implemented to address the challenges that multi-MW targets face.

Pellemoine, F.↗
DOE OSTI2021

Well-balanced treatment of gravity in astrophysical fluid dynamics simulations at low Mach numbers

We report accurate simulations of flows in stellar interiors are crucial to improving our understanding of stellar structure and evolution. Because the typically slow flows are merely tiny perturbations on top of a close balance between gravity and the pressure gradient, such simulations place heavy demands on numerical hydrodynamics schemes. We demonstrate how discretization errors on grids of reasonable size can lead to spurious flows orders of magnitude faster than the physical flow. Well-balanced numerical schemes can deal with this problem. Three such schemes were applied in the implicit, finite-volume SEVEN-LEAGUE HYDRO code in combination with a low-Mach-number numerical flux function. We compare how the schemes perform in four numerical experiments addressing some of the challenges imposed by typical problems in stellar hydrodynamics. We find that the α-β and deviation well-balancing methods can accurately maintain hydrostatic solutions provided that gravitational potential energy is included in the total energy balance. They accurately conserve minuscule entropy fluctuations advected in an isentropic stratification, which enables the methods to reproduce the expected scaling of convective flow speed with the heating rate. The deviation method also substantially increases accuracy of maintaining stationary orbital motions in a Keplerian disk on long timescales. The Cargo–LeRoux method fares substantially worse in our tests, although its simplicity may still offer some merits in certain situations. Overall, we find the well-balanced treatment of gravity in combination with low Mach number flux functions essential to reproducing correct physical solutions to challenging stellar slow-flow problems on affordable collocated grids.

79 ASTRONOMY AND ASTROPHYSICS↗