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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 OSTI2022

Improving SGP4 Orbit Determination with New State Estimation Algorithm

The Simplified General Perturbations 4 Model (SGP4) is a well-known tool for performing satellite orbit determination. However, uncertainties and inaccuracies in the initial state inputs (required by SGP4) degrade the performance of the propagator. We present a new state estimation algorithm that allows for independent computation of these initial inputs using Unscented Kalman Filtering and GPS data from a satellite. The algorithm is tested on real flight data and demonstrates a notable performance improvement over the standard method of orbit determination using SGP4.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

On the functional dependence of transition-potential coupled cluster

Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital relaxation using non-variational molecular orbitals determined by reoccupation of orbitals optimized for a fractional core occupation. The amount of fractional occupation is governed by parameter λ, and recommended values for accurate TP-CCSD and XTP-CCSD computations of carbon, nitrogen, oxygen, and fluorine K edges were previously determined. Herein, we explore the performance of several density functionals for generating the fractionally occupied orbitals used in TP-CCSD. These functionals include HF, BP86, BH&HLYP, B3LYP, M06-2X, and ωB97m-V. The fractionally occupied orbitals computed across the various functionals were subsequently employed as the initial orbitals for our TP-CCSD calculations of organic K-edge x-ray absorption and photoelectron spectra. Regardless of the functional used to generate the fractionally occupied orbitals, the TP-CCSD calculations yield accurate and comparable core ionization energies, core excitation energies, and oscillator strengths.

Coupled-cluster methods↗
DOE OSTI2020

Optical Studies of Eight AM Herculis–type Cataclysmic Variable Stars

We report detailed follow-up observations of eight cataclysmic variable stars (CVs) that are apparently AM Her stars, also called polars. For all, we either determine orbital periods for the first time or improve on existing determinations. The seven for which we have spectra show the high-amplitude radial-velocity curves and prominent He ii λ4686 emission lines characteristic of strongly magnetic CVs, and their periods, which range from 81 to 219 minutes, are also typical for AM Her stars. Two objects from the Gaia-alerts index, Gaia18aot and Gaia18aya, are newly identified as CVs. Another, RX J0636.3+6554, eclipses deeply, while CSS 080228:081210+040352 shows a sharp dip that is apparently a partial eclipse. The spectrum of Gaia18aya has a cyclotron harmonic near λ5500 Å that constrains the surface field to ∼49 MG or greater.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Tailoring the Weight of Surface and Intralayer Edge States to Control LUMO Energies

Abstract The energies of the frontier molecular orbitals determine the optoelectronic properties in organic films, which are crucial for their application, and strongly depend on the morphology and supramolecular structure. The impact of the latter two properties on the electronic energy levels relies primarily on nearest‐neighbor interactions, which are difficult to study due to their nanoscale nature and heterogeneity. Here, an automated method is presented for fabricating thin films with a tailored ratio of surface to bulk sites and a controlled extension of domain edges, both of which are used to control nearest‐neighbor interactions. This method uses a Langmuir–Schaefer‐type rolling transfer of Langmuir layers (rtLL) to minimize flow during the deposition of rigid Langmuir layers composed of π‐conjugated molecules. Using UV–vis absorption spectroscopy, atomic force microscopy, and transmission electron microscopy, it is shown that the rtLL method advances the deposition of multi‐Langmuir layers and enables the production of films with defined morphology. The variation in nearest‐neighbor interactions is thus achieved and the resulting systematically tuned lowest unoccupied molecular orbital (LUMO) energies (determined via square‐wave voltammetry) enable the establishment of a model that functionally relates the LUMO energies to a morphological descriptor, allowing for the prediction of the range of accessible LUMO energies.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Discovery and Dynamical Analysis of an Extreme Trans-Neptunian Object with a High Orbital Inclination

We report the discovery and dynamical analysis of 2015 BP$_{519}$, an extreme Trans-Neptunian Object detected detected by the Dark Energy Survey at a heliocentric distance of 55 AU and absolute magnitude Hr= 4.3. The current orbit, determined from a 1110-day observational arc, has semi-major axis $a\approx$ 450 AU, eccentricity $e\approx$ 0.92 and inclination $i\approx$ 54 degrees. With these orbital elements, 2015 BP$_{519}$ is the most extreme TNO discovered to date, as quantified by the reduced Kozai action, which is is a conserved quantity at fixed semi-major axis $a$ for axisymmetric perturbations. We discuss the orbital stability and evolution of this object in the context of the known Solar System, and find that 2015 BP$_{519}$ displays rich dynamical behavior, including rapid diffusion in semi-major axis and more constrained variations in eccentricity and inclination. We also consider the long term orbital stability and evolutionary behavior within the context of the Planet Nine Hypothesis, and find that BP$_{519}$ adds to the circumstantial evidence for the existence of this proposed new member of the Solar System, as it would represent the first member of the population of high-i, $\varpi$-shepherded TNOs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A Dynamic Trajectory Fit to Multisensor Fireball Observations

Meteorites with known orbital origins are key to our understanding of solar system formation and the source of life on Earth. Fireball networks have been developed globally in a unified effort to record and ultimately retrieve these cosmic samples. However, the accuracy of the determined orbit and the likelihood of meteorite recovery depend directly on the accuracy of the chosen meteoroid triangulation method. There are three leading techniques for meteoroid triangulation discussed in the literature: the method of planes, the straight-line least-squares method, and the multiparameter fit method. Here we describe an alternative method to meteoroid triangulation, called the dynamic trajectory fit. This approach uses the meteoroid’s 3D dynamic equations of motion to fit a realistic trajectory directly to multisensor line-of-sight observations. This method has the ability to resolve fragmentation events, fit systematic observatory timing offsets, and determine mass estimates of the meteoroid along its observable trajectory. Through a comprehensive Monte Carlo analysis of over 100,000 trajectory simulations, we find this new method to more accurately estimate meteoroid trajectories of slow entry events (<25 km s{sup −1}) and events observed from low convergence angles (<10°) compared to existing meteoroid triangulation techniques. Additionally, we triangulate an observed fireball event with visible fragmentation using the various triangulation methods to show that the proposed dynamic trajectory fit implementing fragmentation to best match the captured multisensor line-of-sight data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Satellite Reentry Predictions During Sudden Stratospheric Warmings

Prediction of uncontrolled satellite reentry time and trajectory are essential to avoid damages to human being and properties over land. Reentry time and trajectory are largely controlled by aerodynamic drag and mass neutral density below 200 km. In this paper, using a numerical model of the whole atmosphere, WACCM‐X, and a Precision Orbital Determination software, we demonstrate the major sudden stratospheric warming (SSW) in January 2009, during the deep solar minimum of 2009, may cause 0.2–0.3 day of variation in reentry time. The SSW can alter the mass density and composition mixing ratio in the lower thermosphere below 200 km through changed wave forcing and general circulation in the lower thermosphere. This is comparable to the effect of a 2‐SFU (Solar Flux Unit) solar radiance variation on the neutral density. 0.1 day of reentry time uncertainty corresponds to a global shift in impact location, that is, thousands of kilometers distance. For comparison, a major SSW during solar maximum contributes little to reentry time variation, which is predominantly controlled by the solar and geomagnetic forcing. We suggest a few proxies such as O/N 2 in the lower thermosphere or mean meridional wind to account for the lower atmosphere impacts in an operational model. This needs to be investigated in rigorous future work.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Natural orbitals are often used to achieve a more compact representation of correlated wave-functions. Using natural orbitals computed as eigenstates of the virtual–virtual block of the state density matrix instead of the canonical Hartree–Fock orbitals results in smaller errors when the same fraction of virtual space is frozen. This strategy, termed frozen natural orbital (FNO) approach, is effective in reducing the cost of regular coupled-cluster (CC) calculations and some multistate methods, such as EOM-IP-CC (equation-of-motion CC for ionization potentials). This contribution extends the FNO approach to the EOM-SF-CC ansatz (EOM-CC with spin-flip). In contrast to EOM-IP-CCSD, EOM-SF-CCSD relies on high-spin open-shell references. Using FNOs computed for an open-shell reference leads to an erratic behavior of the EOM-SF-CC energies and properties due to an inconsistent truncation of the α and β orbital spaces. A general solution to problems arising in the EOM-CC calculations utilizing open-shell references, termed OSFNO (open-shell FNO), is proposed. Furthermore, by means of singular value decomposition (SVD) of the overlap matrix of the α and β orbitals, the OSFNO algorithm identifies the corresponding orbitals and determines virtual orbitals corresponding to the singly occupied space. This is followed by SVD of the singlet part of the state density matrix in the remaining virtual orbital subspace. The so-computed FNOs preserve the spin purity of the open-shell orbital subspace to the extent allowed by the original reference, thus facilitating a safe truncation of the virtual space. The performance of OSFNO is benchmarked for selected diradicals and triradicals.

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

The SDSS/APOGEE catalogue of HgMn stars

ABSTRACT We report on H-band spectra of chemically peculiar Mercury–Manganese (HgMn) stars obtained via the SDSS/APOGEE survey. As opposed to other varieties of chemically peculiar stars such as classical Ap/Bp stars, HgMn stars lack strong magnetic fields and are defined by extreme overabundances of Mn, Hg, and other heavy elements. A satisfactory explanation for the abundance patterns remains to be determined, but low rotational velocity is a requirement and involvement in binary/multiple systems may be as well. The APOGEE HgMn sample currently consists of 269 stars that were identified among the telluric standard stars as those whose metallic absorption content is limited to or dominated by the H-band Mn ii lines. Due to the fainter magnitudes probed by the APOGEE survey as compared to past studies, only 9/269 stars in the sample were previously known as HgMn types. The 260 newly identified HgMn stars represents a more than doubling of the known sample. At least 32 per cent of the APOGEE sample are found to be binary or multiple systems, and from multi-epoch spectroscopy, we were able to determine orbital solutions for at least one component in 32 binaries. Many of the multilined systems include chemically peculiar companions, with noteworthy examples being the HgMn+Ap/Bp binary HD 5429, the HgMn+HgMn binary HD 298641, and the HgMn+Bp Mn + Am triple system HD 231263. As a further peculiarity, roughly half of the sample produces narrow emission in the C i 16895 Å line, with widths and radial velocities that match those of the Mn ii lines.

Chojnowski, S. Drew↗
DOE OSTI2023

Space Situational Awareness for Python

SSAPy is a python package allowing for fast and precise orbital modeling. SSAPy is designed with speed and accuracy in mind and offers the following capabilities: - A variety of integrators, including Runge-Kutta, SciPy, SGP4, etc. - Customizable force propagation models, including a variety of Earth gravity models, lunar gravity, radiation pressure, etc. - Multiple-hypothesis tracking (MHT) UCT linker - Vectorized computations - Short arc probabilistic orbit determination - Conjunction probability estimation - Uncertainty quantification - Monte Carlo data fusion - Support for multiple coordinate frames (with coordinate frame conversions)

Schlafly, Edward↗
DOE OSTI2021

Probabilistic Data Association for Orbital-Element Estimation Using Multistage Expectation–Maximization

Tracking space objects is important for managing space traffic and predicting collisions, but is difficult in part due to data association and orbit model uncertainty. Expectation–maximization (EM) is a commonly used tracking method that has not been widely considered for tracking space objects. The technique consists of iteratively computing data association probabilities with a set of current element estimates, and updating estimates of the elements by solving a nonlinear weighted least-squares regression problem where the weights are the data association probabilities. In this paper, we demonstrate the use of EM for probabilistic data association and orbital-element estimation by applying the technique to simulated data from two angles-only tracking scenarios. In both scenarios, EM provides correct data associations and accurate maximum likelihood estimates of orbital elements. One scenario considers tracking a single object in clutter and quantifies the improvement of the orbital-element estimates and data associations as the detection probability increases. However, standard application of EM requires knowing the number of objects or may fail when a large number of objects are present. To address these issues, this paper employs a multistage version of EM that is applicable when there are a large and possibly unknown number of objects.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The cosine-sine decomposition with different-orbitals-for-different-spins determinants

We report the spin decomposition of a spin-contaminated different-orbitals-for-different-spins (DODS) wave function is formulated in terms of the Krylov space of the $\hat{S}^2$ ||operator. The number of determinants that contribute to the various projected spin eigenfunctions vertical | $\psi ; S, M \rangle$ depends on the sparsity of the orbital overlap matrix X between the α and β spatial orbitals. The cosine-sine decomposition (CSD) procedure may be applied to this overlap matrix, and the resulting redundant orbital transformations may be applied to the α and β spatial orbitals. This produces a sparse X' matrix in the transformed basis in which each row or column has either one or two nonzero elements. This sparse X' matrix simplifies the spin-decomposition procedure in three ways:1) it reduces the number of contributing determinants within the Krylov basis functions and within the projected spin functions, 2) it reduces the effective orbital dimension through elimination of the frozen core and frozen virtual orbitals, and 3) it simplifies the spin-decomposition procedure in both the original and transformed bases by limiting the Krylov space dimension. These simplifications all reduce the computational effort for the spin-decomposition process. This procedure is implemented within a string-based DODS determinant formulation and applied to spin projection of unrestricted Hartree-Fock determinants.

unrestricted Hartree-Fock↗
DOE OSTI2020

GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Structural Mechanisms and the Thermodynamic Description of the Isosymmetric Orbital Ordering in Rare-Earth Manganites

The observed specific features of the orbital phase transition in AMnO{sub 3} (A = La, Pr, …, Lu) are shown to be due to the appearance, at high temperatures, of rotational distortions of the cubic lattice, which cause anion displacements, which induce an “internal field” coinciding in symmetry with the order parameter, which describe the ordering of octahedra distorted due to the Jahn–Teller effect (orbital ordering). The effect of this “field” substantially determines the orbital ordering type, its temperature, and the phase transition order. The comparative analysis of the orbitally ordered states is performed for the entire AMnO{sub 3} series in both the framework of the phenomenological theory of phase transitions and on the base of the three-minimum multi-sublattice model proposed in this report. The peculiarities of magnetic transitions in manganites determined by the specific features of their structures are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Orbit-modulated transport and sources in time-dependent plasmas

The orbit-modulation framework for steady-state ion-orbit boundary fluxes is reformulated to apply to time-dependent plasmas. The new formulation can quantify the extent to which orbit fluxes are affected by the time dependence of the distribution function, and may be applied both to time-dependent physical scenarios and to computationally expensive simulations that are unable to reach a true steady state. As the system tends to a time-independent state, the orbit-loss fluxes approach their steady-state values, which are determined entirely by upstream transport (turbulent and collisional) and upstream sources and sinks. This result holds for the fluxes of any moments that are expressible in terms of the invariants that determine the orbits, including parallel toroidal angular momentum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Passive deconfinement of runaway electrons using an in-vessel helical coil

A helical coil designed to passively generate non-axisymmetric fields during a plasma disruption is shown (via electromagnetic analysis, linear MHD modeling, and relativistic drift orbit tracing) to be effective at deconfining runaway electrons (REs) on a time scale significantly faster than the plasma current quench. Magnetic equilibria from DIII-D RE-producing scenarios are used to calculate the toroidal electric field generated during the current quench phase of a disruption, which in turn drives current in the proposed n = 1 in-vessel helical coil, without the need for any external power supplies or disruption detection or prediction techniques. Simulations of the plasma evolution using the TokSys GS Evolve code predict the inductive coupling of coil currents up to 12% of the pre-disruption plasma current into the helical coil. The coil geometry is parametrically varied to maximize both the non-resonant and resonant components of the 3D magnetic perturbation, resulting in δB/B ≈ 10 –2 and a vacuumisland overlapwidth of up to 0.7ψ N . The REORBIT module of the MARS-F code is used to model the full non-axisymmetric magnetic field and trace RE drift orbits to determine the effect on RE deconfinement, with up to 70% of the RE orbits lost after 0.2 ms. A two-stage evolution of the RE orbit loss fraction is observed to be caused by resonant trapping between multiple magnetic island chains. Finally, electromagnetic and thermal stresses on the coil are calculated to be within operational limits for installation in DIII-D, and scale favorably to a reactor-size device. Furthermore, these findings motivate future experimental study of the helical coil concept in DIII-D or other tokamaks.

3D coil↗
DOE OSTI2019

Coherence temperature in the diluted periodic Anderson model

The Kondo and periodic Anderson model (PAM) are known to provide a microscopic picture of many of the fundamental properties of heavy-fermion materials and, more generally, a variety of strong correlation phenomena in 4f and 5f systems. Here, we apply the determinant quantum Monte Carlo method to include disorder in the PAM, specifically the removal of a fraction x of the localized orbitals. We determine the evolution of the coherence temperature T*, where the local moments and conduction electrons become entwined in a heavy-fermion fluid, with x and with the hybridization V between localized and conduction orbitals. We recover several of the principal observed trends in T* of doped heavy fermions, and we also show that, within this theoretical framework, the calculated nuclear magnetic resonance relaxation rate tracks the experimentally measured behavior in pure and doped CeCoIn 5 . Finally, our results contribute to important issues in the interpretation of local probes of disordered, strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗