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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Magnus method for electronic structure calculations at extreme conditions

We present the application of Magnus based methods to the solution of first order coupled ordinary differential equations in High Energy Density (HED) physics applications. Our focus is on the application to quantum mechanical methods, specifically on the solution of the radial Dirac equation for real and complex energies. HED applications require accurate solutions across a wide range of spatial and energy domains, including regimes where the solutions exhibit pronounced oscillatory behavior. Such cases pose significant computational challenges. We demonstrate that Magnus-based integrators can efficiently and accurately address these challenges. We discuss the implementation of the Magnus method for the solution of the radial Dirac equation, including practical considerations such as the evaluation of matrix exponentials, numerical integration, error estimation, and adaptive step size control. We also discuss the application of these methods to complex energy Green’s function techniques and the efficient approximation of integrals of the solutions relevant to HED electronic structure calculations. Here, we demonstrate the accuracy and robustness of the resulting method in applications to the free-particle case, for which analytic solutions are available for comparison, as well as the challenging case of gold at HED conditions.

general physics↗
NASA NTRS1986

The algebraic criteria for the stability of control systems

This paper critically examines the standard algebraic criteria for the stability of linear control systems and their proofs, reveals important previously unnoticed connections, and presents new representations. Algebraic stability criteria have also acquired significance for stability studies of non-linear differential equation systems by the Krylov-Bogoljubov-Magnus Method, and allow realization conditions to be determined for classes of broken rational functions as frequency characteristics of electrical network.

Cremer, H.↗
NASA NTRS1973

Viscous flow over spinning cones at angle of attack.

A numerical finite-difference method is developed for evaluating the Magnus coefficients on spinning cones in laminar flow. The merged layer, the strong interaction region, and the downstream boundary layer are all considered. The numerical method is a predictor-corrector scheme developed for three-dimensional flows with or without crossflow diffusion. This method is particularly useful in problems in which a symmetry plane does not exist. Several contributions to the Magnus force and moments are considered. These include asymmetries in displacement thickness, centrifugal force and crossflow shear, and the effects of crossflow separation and vortex formation. Comparisons are made with experimental data and other analyses.

Lin, T. C.↗
DOE OSTI2025

Classical eikonal from Magnus expansion

In a classical scattering problem, the classical eikonal is defined as the generator of the canonical transformation that maps in-states to out-states. It can be regarded as the classical limit of the log of the quantum S-matrix. In a classical analog of the Born approximation in quantum mechanics, the classical eikonal admits an expansion in oriented tree graphs, where oriented edges denote retarded/advanced worldline propagators. The Magnus expansion, which takes the log of a time-ordered exponential integral, offers an efficient method to compute the coefficients of the tree graphs to all orders. We exploit a Hopf algebra structure behind the Magnus expansion to develop a fast algorithm which can compute the tree coefficients up to the 12th order (over half a million trees) in less than an hour. In a relativistic setting, our methods can be applied to the post-Minkowskian (PM) expansion for gravitational binaries in the worldline formalism. We demonstrate the methods by computing the 3PM eikonal and find agreement with previous results based on amplitude methods. Importantly, the Magnus expansion yields a finite eikonal, while the naïve eikonal based on the time-symmetric propagator is infrared-divergent from 3PM on.

Black Holes↗
DOE OSTI2026

A simple fourth order propagator based on the Magnus expansion in the Liouville space: Application to a Λ-system and assessment of the rotating wave approximation

A simple fourth-order propagator [Ture and Jang, J. Phys. Chem. A 128, 2871 (2024)] based on the Magnus expansion is extended to the Liouville space for both closed-system and Lindbladian open-system quantum dynamics. For both dynamics, commutator free versions of fourth-order propagators are provided as well. These propagators are then applied to the dynamics of a driven Λ-system, where Lindblad terms represent the effect of a photonic bath. For both dynamics, the accuracy of the rotating wave approximation (RWA) for the matter–radiation interaction is assessed. We confirmed reasonable performance of RWA for weak and resonant fields. However, small errors appear for moderate fields and substantial errors can be found for strong fields where coherent population trapping can still be expected. We also found that the presence of bath for open-system quantum dynamics consistently reduces the errors of the RWA. These results provide quantitative information on how the RWA breaks down beyond weak field or for non-resonant cases. Major results are benchmarked against results of our sixth-order ME-based propagator. Finally, we also provide numerical comparison of our algorithms with other fourth-order algorithms for the Λ-system. These confirm reasonable performance of our simple propagators and the improvement gained through commutator-free expressions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

PAN AIR: A computer program for predicting subsonic or supersonic linear potential flows about arbitrary configurations using a higher order panel method. Volume 1: Theory document (version 1.1)

Panel aerodynamics (PAN AIR) is a system of computer programs designed to analyze subsonic and supersonic inviscid flows about arbitrary configurations. A panel method is a program which solves a linear partial differential equation by approximating the configuration surface by a set of panels. An overview of the theory of potential flow in general and PAN AIR in particular is given along with detailed mathematical formulations. Fluid dynamics, the Navier-Stokes equation, and the theory of panel methods were also discussed.

Magnus, A. E.↗
DOE OSTI2020

Optimal control of coupled quantum systems based on the first-order Magnus expansion: Application to multiple dipole-dipole-coupled molecular rotors

This paper presents a method for performing approximate optimal control simulations for quantum systems with multiple coupled degrees of freedom. In this work, the time evolution is simulated using the first-order Magnus expansion in the interaction picture, where the couplings between different degrees of freedom are treated as the perturbation. A numerical implementation procedure is presented that leverages upon pairwise couplings and the separability of the zeroth-order time evolution operator to achieve a reduced computational cost, which is analyzed with respect to the number of degrees of freedom. The formulation is compatible with gradient-free methods to optimize the control field, and a stochastic hill climbing algorithm is adopted for this purpose. As illustrations, optimal control simulations are performed for systems of two and three dipole-dipole-coupled molecular rotors under the influence of a control field. For the two-rotor system, the field is optimized to achieve either orientation or entanglement objectives. For the three-rotor system, the field is optimized either to orient all three rotors in the same direction or to orient one rotor in a particular direction while the other two rotors point in the opposite direction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Computational schemes for the Magnus expansion of the in-medium similarity renormalization group

The in-medium similarity renormalization group (IMSRG) is a popular many-body method used for computations of nuclei. It solves the many-body Schrödinger equation through a continuous unitary transformation of the many-body Hamiltonian. The IMSRG transformation is typically truncated at the normal-ordered two-body level, the IMSRG(2), but recently several approaches have been developed to capture the effects of normal-ordered three-body operators, the IMSRG(3). In particular, a factorized approximation to the IMSRG(3) proposes to capture the leading effects of three-body operators at the same computational cost as the IMSRG(2) approximation. This approach often employs an approximate scheme for solving the IMSRG equations, the so-called hunter-gatherer scheme. In this work, I study the uncertainty associated with this scheme. I find that the hunter-gatherer scheme differs by up to 7MeV for ground-state energies and 0.5MeV for excitation energies from standard IMSRG(2) approaches. These differences are in some cases comparable to the expected size of IMSRG(3) corrections.

39 ≤ A ≤ 58↗
NASA NTRSDate not supplied

Numerical analysis of Microgravity Bubble Separation in Open Channels with ISS Bemchmarks

Spacecraft fluid systems often require specific considerations to operate in a manner similar to those on Earth. For instance, an open wedge shaped channel can serve as a pathway for passively separating bubbles from a liquid in a two phase flow, analogous to buoyancy effects on Earth. As the bubbles merge within the channel, they become increasingly confined in the wedge, driving them upwards and outwards toward the free surface due to capillary forces. These same forces ensure coalescence and allow the bubbles to escape through the free surface. However, in low gravity environments, a challenge arises when bubbles are not sufficiently large. Under such conditions, the bubbles tend to follow trajectories near their inscribed elevations, never fully leaving the liquid. Such unseparated bubbles can lead to downstream pump failure, cavitation, flow instabilities, dryout, and other adverse effects aboard spacecraft. Understanding and exploiting the underlying mechanisms behind this behavior is crucial for enhancing the reliability of passive capillary fluids management in space applications, including cryogenic and storable fuels transport, thermal fluids circulation, water recycling for life support, plant watering systems, and more. The joint German Aerospace Center (DLR) and NASA Capillary Channel Flow (CCF) experiment conducted on the International Space Station has provided an extensive publicly available database documenting such phenomena (https://science.nasa.gov/physical sciences informatics psi). Leveraging this resource, we aim to establish benchmarks for our numerical investigation of zero gravity bubbly two phase flow in open wedge channels. Specifically, we seek to quantitatively understand the mechanisms governing ‘inscribed’ bubble motion, considering the apparent interplay of two competing forces: Saffman lift (causing upward/outward motion) and the Magnus effect (causing downward/inward motion). Our cross cutting findings directly inform the development of robust passive phase separation methods within spacecraft plumbing systems.

bubble↗
DOE OSTI2022

Operation modes of the KATRIN experiment Tritium Loop System using 83m Kr

The KArlsruhe TRItium Neutrino (KATRIN) experiment aims to search for the effective electron antineutrino mass with a sensitivity of 0.2 eV (90 % C.L.). In order to achieve this goal, KATRIN measurement phases focusing on the neutrino mass search are alternated with phases of investigations of systematic effects. During these phases, metastable 83m Kr is used as a calibration source. The monoenergetic conversion electrons emitted accompanying the decay of 83m Kr allow a direct access to the starting conditions of β-electrons produced inside the windowless gaseous tritium source (WGTS) of KATRIN. To make use of 83m Kr in the WGTS, the Tritium Loop System, which provides a stable flow of tritium to the WGTS, needs to be operated in special modes. This paper focuses on the technical implementation of these modes and their performance with regard to the achievable 83m Kr-rates, gas densities, and gas compositions inside the WGTS.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Improving the Estimation of the Atmospheric Water Vapor Pressure Using Interpretable Long Short-Term Memory Networks: Dataset, Python code, and trained models

Atmospheric water vapor pressure is an essential meteorological control on land surface and hydrologic processes. It is not as frequently observed as other meteorologic conditions, but often inferred through the August–Roche–Magnus formula by simply assuming dew point and daily minimum temperatures are equivalent or by empirically correlating the two temperatures using an aridity correction. The performance of both methods varies considerably across different regions and during different time periods; obtaining consistently accurate estimates across space and time remains a great challenge. We applied an interpretable Long Short-Term Memory (iLSTM) network conditioned on static, location specific attributes to estimate daily vapor pressure for 83 FLUXNET sites in the United States and Canada. This data package includes all raw data of the 83 FLUXNET sites, input data for model training/validation/test, trained models and results, and python codes for the manuscript "Improving the Estimation of the Atmospheric Water Vapor Pressure Using an Interpretable Long Short-term Memory Network". Specifically, it consists of five parts. - First, "1_Daymet_data_83sites.zip" includes raw data downloaded from Daymet for the 83 sites used in the paper according to their longitude and latitude, in which vapor pressure is used. It also includes a pre-processed CSV data file combining all data from the 83 sites which is specifically used for the paper. - Second, "2_Fluxnet2015_data_83sites.zip" includes raw half hourly data of the 83 sites downloaded from FLUXNET2015 data portal, pre-processed daily data of the 83 sites, a CSV file including combined pre-processed daily data of the 83 sites, and a CSV file including the information (site ID, site name, latitude, longitude, data available period) of the 83 sites. - Third, "3_MODIS_LAI_data_83sites_raw.zip" includes raw leaf area index (LAI) data downloaded from the AppEEARs data portal. - Fourth, "4_Scripts.zip" includes all scripts related to model training and post-processing of a trained model, and a jupyter notebook showing an example for model post-processing. Two typo errors in files titled "run2get_args.py" and "postprocess.py" were corrected on March 27, 2024 to avoid confusions. - Finally, "Trained_models_and_results.zip" includes three folders and three files with suffix ".npy", and each folder corresponds to one file with suffix ".npy" with the same title. Each of the three folders include all trained models associated with one iLSTM model configuration (35 models for each configuration, details are described in the paper). Each file with suffix ".npy" includes the post-processed results of the corresponding 35 models under one iLSTM model configuration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Benchmarking third-order cluster perturbation theory for electronically excited states

In this study, we investigate the reliability of cluster perturbation (CP) theory applied to the calculation of electronically excited states through a comprehensive benchmark. In CP theory, perturbative corrections are added to the properties of a parent excitation space, which converge toward the properties of a target excitation space. For the CPS(D-n) model, perturbative corrections through order n are added to the coupled cluster singles (CCS) excitation energies to target the coupled cluster singles and doubles (CCSD) excitation energies. Through a comparative analysis of excitation energy calculations across a diverse set of molecules and wavefunction methods, we present a comprehensive evaluation of the accuracy of the third-order CPS(D) model, CPS(D-3), in calculating excitation energies. Further, our findings demonstrate that CPS(D-3) is a reliable alternative to established methods, particularly CCSD, while systematically overestimating the excitation energies compared to high-level coupled cluster methods such as CC3. These results highlight the strengths and limitations of CPS(D-3), as well as the promising directions for its future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Probing the Neutrino-Mass Scale with the KATRIN Experiment

The absolute mass scale of neutrinos is an intriguing open question in contemporary physics. The as-yet-unknown mass of the lightest and, at the same time, most abundant massive elementary particle species bears fundamental relevance to theoretical particle physics, astrophysics, and cosmology. The most model-independent experimental approach consists of precision measurements of the kinematics of weak decays, notably tritium β decay. With the KATRIN experiment, this direct neutrino-mass measurement has entered the sub-eV domain, recently pushing the upper limit on the electron-based neutrino mass down to 0.8 eV (90% CL) on the basis of first-year data out of ongoing, multiyear operations. Here, we review the experimental apparatus of KATRIN, the progress of data taking, and initial results. While KATRIN is heading toward the target sensitivity of 0.2 eV, other scientific goals are pursued. We discuss the search for light sterile neutrinos and an outlook on future keV-scale sterile-neutrino searches as well as further physics opportunities beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗
NASA NTRS1978

An improved higher order panel method for linearized supersonic flow

An improved higher order panel method for linearized supersonic flow is described. Each panel, defined by four points on the surface, is divided into eight subpanels in such a way that all subpanel and panel edges are contiguous. By prescribing a quadratic distribution of the doublet on each subpanel, the doublet strength is made strictly continuous on the paneled surface. A linear source distribution is also used. Numerical results are smoother and in better agreement with experiment than the previous method with less strict continuity. A brief discussion of superinclined panels used to eliminate interior interference in nacelles is included.

Ehlers, F. E.↗
DOE OSTI2021

International collaboration framework for the calculation of performance loss rates: Data quality, benchmarks, and trends (towards a uniform methodology)

Abstract The IEA PVPS Task 13 group, experts who focus on photovoltaic performance, operation, and reliability from several leading R&D centers, universities, and industrial companies, is developing a framework for the calculation of performance loss rates of a large number of commercial and research photovoltaic (PV) power plants and their related weather data coming across various climatic zones. The general steps to calculate the performance loss rate are (i) input data cleaning and grading; (ii) data filtering; (iii) performance metric selection, corrections, and aggregation; and finally, (iv) application of a statistical modeling method to determine the performance loss rate value. In this study, several high‐quality power and irradiance datasets have been shared, and the participants of the study were asked to calculate the performance loss rate of each individual system using their preferred methodologies. The data are used for benchmarking activities and to define capabilities and uncertainties of all the various methods. The combination of data filtering, metrics (performance ratio or power based), and statistical modeling methods are benchmarked in terms of (i) their deviation from the average value and (ii) their uncertainty, standard error, and confidence intervals. It was observed that careful data filtering is an essential foundation for reliable performance loss rate calculations. Furthermore, the selection of the calculation steps filter/metric/statistical method is highly dependent on one another, and the steps should not be assessed individually.

14 SOLAR ENERGY↗