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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Parallel Monotonic Basin Hopping for Low Thrust Trajectory Optimization

Monotonic Basin Hopping has been shown to be an effective method of solving low thrust trajectory optimization problems. This paper outlines an extension to the common serial implementation by parallelizing it over any number of available compute cores. The Parallel Monotonic Basin Hopping algorithm described herein is shown to be an effective way to more quickly locate feasible solutions, and improve locally optimal solutions in an automated way without requiring a feasible initial guess. The increased speed achieved through parallelization enables the algorithm to be applied to more complex problems that would otherwise be impractical for a serial implementation. Low thrust cislunar transfers and a hybrid Mars example case demonstrate the effectiveness of the algorithm. Finally, a preliminary scaling study quantifies the expected decrease in solve time compared to a serial implementation.,

McCarty, Steven L.↗
NASA NTRS2018

Parallel Monotonic Basin Hopping for Low Thrust Trajectory Optimization

Monotonic Basin Hopping has been shown to be an effective method of solving low thrust trajectory optimization problems. This paper outlines an extension to the common serial implementation by parallelizing it over any number of available compute cores. The Parallel Monotonic Basin Hopping algorithm described herein is shown to be an effective way to more quickly locate feasible solutions, and improve locally optimal solutions in an automated way without requiring a feasible initial guess. The increased speed achieved through parallelization enables the algorithm to be applied to more complex problems that would otherwise be impractical for a serial implementation. Low thrust cislunar transfers and a hybrid Mars example case demonstrate the effectiveness of the algorithm. Finally, a preliminary scaling study quantifies the expected decrease in solve time compared to a serial implementation.

McCarty, Steven L.↗
NASA NTRSDate not supplied

A Hinode-IRIS HOP for Searching for Possible Solar Jet Sources for Switchbacks Observed in the Near-Sun Solar Wind by the Parker Solar Probe (PSP)

The Parker Solar Probe (PSP) detects “switchback” magnetic structures in the near-Sun solar wind. A candidate for the source of these is solar coronal jets. Recent studies show that coronal jets are frequently made by eruptions of small-filament-carrying flux ropes, or mini filament flux-rope eruptions, that can inject a magnetic twist wave onto high-reaching ambient magnetic field(Sterling et al. 2015; Moore et al 2015).That is, many coronal jets evidently result from the eruption of a small-scale flux rope of twisted field that holds a mini filament of chromospheric-temperature plasma. The erupting flux rope reconnects with ambient far-reaching field, ejecting both reconnection-heated plasma and cool filament plasma (forming the multi-temperature jet spire), and transferring its twist onto the far-reaching field via a mechanism proposed by Shibata & Uchida(1986).If the far-reaching field opens into the heliosphere, it is plausible that the twist propagates out into the solar wind, possibly appearing as a switchback in the magnetic field in the solar wind (Sterling & Moore 2020).As part of the "Connecting Heliophysics Observatories and Models with PSP" (CHOMP)investigation led by Pete Riley and funded by NASA’s Heliophysics System Observatory Connect (HSOC) Program, we are currently We are currently running a joint Hinode-IRIS HOP, HOP 410, for coordinated observations of the Sun during times of PSP perihelia. An output from this study is a series of soft X-ray movies from Hinode/XRT. If PSP sees a strong switchback during any of its front-side or partly-front-side perihelia, we will examine the corresponding XRT movies to see whether exceptional jet activity occurred at the expected time and location of the potential source of the switchback on the Sun. This work is supported by the NASA HSOC and HGI programs, and by the MSFC Hinode project.

Alphonse C Sterling↗
NASA NTRS2021

Gravity Poppers: Hopping Probes for the Interior Mapping of Small Solar System Bodies

This study investigated a novel mission architecture for high-resolution gravity science on small Solar System bodies. The “Gravity Poppers” mission concept consists of a swarm of small, minimalistic probes that would be deployed from a mother spacecraft to the surface of a small body and which would periodically and randomly hop around the surface. By tracking the ballistic sub-orbital trajectories of this hopping swarm, a very high-resolution gravity field can be measured, which can then be used to answer a number of scientific questions of interest regarding the interior mass distribution of the body.

NIAC Phase I↗
DOE OSTI2020

Magnetic anomalies associated with domain wall freezing and coupled electron hopping in magnetite nanorods

Magnetite has fascinated researchers for decades, due to its wide range of applications from spintronics to biomedicine. Despite a large body of works aimed at its magnetic properties, no consensus has been reached on the physical origin of the low temperature magnetic anomalies observed in magnetite. Although, a lot of work has been done in studying magnetite nanoparticles, but studies on the low temperature anomalies in those nanoparticles still remains unresearched. We report on the observation of the low temperature magnetic anomalies in highly crystalline, stoichiometric Fe 3 O 4 nanorods and relate them to the coupled electron hopping relaxation process and domain wall motion. Both DC and AC susceptibility show the presence of a hump around 35 K, which is associated with the relaxation of Fe +2 extra electrons. Radiofrequency transverse susceptibility (TS) measurements indicated a noticeable increase in anisotropy field below ~ 25 K, which is attributed to the rearrangement of Fe +2 electrons in the octahedral sites. TS experiments also revealed the domain wall freezing below ~35 K. Our combined DC, AC and TS susceptibility studies shed light on the complex nature of the lowtemperature magnetic behavior in nanostructured magnetite.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mixed quantum–classical approach to model non-adiabatic electron–nuclear dynamics: Detailed balance and improved surface hopping method

We develop a density matrix formalism to describe coupled electron–nuclear dynamics. To this end, we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a classical trajectory of the nuclei. Using this Hamiltonian, we derive equations of motion for the electronic occupation numbers and for the nuclear coordinates and momenta. We show that, in the limit, when the number of nuclear degrees of freedom coupled to a given electronic transition is sufficiently high (i.e., the strong decoherence limit), the equations of motion for the electronic occupation numbers become Markovian. Furthermore, the transition rates in these (rate) equations are asymmetric with respect to the lower-to-higher energy transitions and vice versa. In thermal equilibrium, such asymmetry corresponds to the detailed balance condition. We also study the equations for the electronic occupations in the non-Markovian regime and develop a surface hopping algorithm based on our formalism. To treat the decoherence effects, we introduce additional “virtual” nuclear wave packets whose interference with the “real” (physical) wave packets leads to the reduction in coupling between the electronic states (i.e., decoherence) as well as to the phase shifts that improve the accuracy of the numerical approach. Remarkably, the same phase shifts lead to the detailed balance condition in the strong decoherence limit.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

Ab Initio Multiple Spawning (AIMS) simulates the excited-state dynamics of molecular systems by representing nuclear wavepackets in a basis of coupled traveling Gaussian functions, called trajectory basis functions (TBFs). New TBFs are spawned when nuclear wavepackets enter regions of strong nonadiabaticity, permitting the description of non-Born–Oppenheimer processes. The spawning algorithm is simultaneously the blessing and the curse of the AIMS method: it allows for an accurate description of the transfer of nuclear amplitude between different electronic states, but it also dramatically increases the computational cost of the AIMS dynamics as all TBFs are coupled. Recently, a strategy coined stochastic-selection AIMS (SSAIMS) was devised to limit the ever-growing number of TBFs and tested on simple molecules. In this work, we use the photodynamics of three different molecules—cyclopropanone, fulvene, and 1,2-dithiane—to investigate (i) the potential of SSAIMS to reproduce reference AIMS results for challenging nonadiabatic dynamics, (ii) the compromise achieved by SSAIMS in obtaining accurate results while using the smallest average number of TBFs as possible, and (iii) the performance of SSAIMS in comparison to the mixed quantum/classical method trajectory surface hopping (TSH)—both in terms of its accuracy and computational cost. We show that SSAIMS can accurately reproduce the AIMS results for the three molecules considered at a much cheaper computational cost, often close to that of TSH. We deduce from these tests that an overlap-based criterion for the stochastic-selection process leads to the best agreement with the reference AIMS dynamics for the smallest average number of TBFs.

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

Materials Data on HoP by Materials Project

HoP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing HoP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–P bond lengths are 2.82 Å. P3- is bonded to six equivalent Ho3+ atoms to form a mixture of edge and corner-sharing PHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPS by Materials Project

HoPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Ho–P bond lengths. There are a spread of Ho–S bond distances ranging from 2.76–2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.90 Å) and two longer (3.08 Å) Ho–P bond lengths. There are a spread of Ho–S bond distances ranging from 2.73–2.83 Å. P1- is bonded in a 6-coordinate geometry to four Ho3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Kinetic isotope effects for dissociative recombination of tritiated ketenyl ion ( 3 HCCO + ): A surface-hopping ab initio molecular dynamics study

Dissociative recombination (DR) reactions are important when modeling charged species in the presence of free electrons. While experimental measurements of DR reaction rates are challenging, surface hopping ab initio molecular dynamics (SH-AIMD) simulations provide an attractive alternative. SH-AIMD is especially well-suited for estimating branching ratios, i.e., the relative rates of competing production channels, for DR reactions. Although the radiolysis of diatomic tritium has been studied experimentally, previous attempts to model these systems have failed to account for isotope effects in DR reactions. Previous SH-AIMD studies have also not investigated tritium isotope effects for the branching ratios of DR reactions. In this study, we compute the DR branching ratios of the protiated and tritiated ketenyl ion. Comparison with literature values for the protiated branching ratios provides confidence in the reliability of our SH-AIMD results. Our simulations predict a significant increase of the HC + CO branching ratio for the tritiated system.

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

Hole Hopping through Cytochrome P450

High-potential iron–oxo species are intermediates in the catalytic cycles of oxygenase enzymes. They can cause heme degradation and irreversible oxidation of nearby amino acids. We have proposed that there are protective mechanisms in which hole hopping from oxidized hemes through tryptophan/tyrosine chains generates a surface-exposed amino-acid oxidant that could be rapidly disarmed by reaction with cellular reductants. In investigations of cytochrome P450 BM 3 , we identified Trp96 as a critical residue that could play such a protective role. This Trp is cation-π paired with Arg398 in 81% of mammalian P450s. Here we report on the effect of the Trp/Arg cation-π interaction on Trp96 formal potentials as well as on electronic coupling strengths between Trp96 and the heme both for wild type cytochrome P450 and selected mutants. Mutation of Arg398 to His, which decreases the Trp96 formal potential, increases Trp-heme electronic coupling; however, surprisingly, the rate of phototriggered electron transfer from a Ru-sensitizer (through Trp96) to the P450 BM 3 heme was unaffected by the Arg398His mutation. We conclude that Trp96 has moved away from Arg398, suggesting that the protective mechanism for P450s with this Trp-Arg pair is conformationally gated.

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

Geometric transformation and three-dimensional hopping of Hopf solitons

Arising in many branches of physics, Hopf solitons are three-dimensional particle-like field distortions with nontrivial topology described by the Hopf map. Despite their recent discovery in colloids and liquid crystals, the requirement of applied fields or confinement for stability impedes their utility in technological applications. Here we demonstrate stable Hopf solitons in a liquid crystal material without these requirements as a result of enhanced stability by tuning anisotropy of parameters that describe energetic costs of different gradient components in the molecular alignment field. Nevertheless, electric fields allow for inter-transformation of Hopf solitons between different geometric embodiments, as well as for their three-dimensional hopping-like dynamics in response to electric pulses. Numerical modelling reproduces both the equilibrium structure and topology-preserving out-of-equilibrium evolution of the soliton during switching and motions. Our findings may enable myriads of solitonic condensed matter phases and active matter systems, as well as their technological applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Hopping frustration-induced flat band and strange metallicity in a kagome metal

The introduction of localized electronic states into a metal can alter its physical properties, for example enabling exotic metal physics including heavy fermion and strange metal behaviour. A common source of localized states in such systems are partially filled 4f and 5f shells because of the inherently compact nature of those orbitals. The interaction of electrons in these orbitals with the conduction sea is well described by the Kondo framework. However, there have also been observations of Kondo-like behaviour in 3d transition metal oxides and in 4d- and 5d-containing van der Waals heterostructures. This calls for a broader consideration of the physical requirements for Kondo systems. Here we show transport and thermodynamic hallmarks of heavy fermion and strange metal behaviour that arise in the kagome metal Ni3In, wherein the source of localized states is destructive interference-induced band flattening of partially filled Ni 3d states. With magnetic field and pressure tuning, here we also find evidence that the system is proximate to quantum criticality, extending the analogy to f-electron Kondo lattices. These observations highlight the role of hopping frustration in metallic systems as a potential source for strong correlations. Additionally, this suggests a lattice-driven approach to realizing correlated metals with non-trivial band topology.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum scars of bosons with correlated hopping

Abstract Recent experiments on Rydberg atom arrays have found evidence of anomalously slow thermalization and persistent density oscillations, which have been interpreted as a many-body analog of the phenomenon of quantum scars. Periodic dynamics and atypical scarred eigenstates originate from a “hard” kinetic constraint: the neighboring Rydberg atoms cannot be simultaneously excited. Here we propose a realization of quantum many-body scars in a 1D bosonic lattice model with a “soft” constraint in the form of density-assisted hopping. We discuss the relation of this model to the standard Bose-Hubbard model and possible experimental realizations using ultracold atoms. We find that this model exhibits similar phenomenology to the Rydberg atom chain, including weakly entangled eigenstates at high energy densities and the presence of a large number of exact zero energy states, with distinct algebraic structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Tilted stripes origin in La 1.88 Sr 0.12 CuO 4 revealed by anisotropic next-nearest neighbor hopping

Spin- and charge- stripe order has been extensively studied in the superconducting cuprates, among which underdoped La 2–x Sr x CuO 4 (LSCO) is an archetype with static spin stripes at low temperatures. An intriguing, but not completely understood, phenomenon in LSCO is that the stripes are tilted away from the high-symmetry Cu-Cu directions. Using high-resolution neutron scattering on LSCO with x = 0.12, we find two coexisting phases at low temperatures, one with static spin stripes and the other with fluctuating ones, both sharing the same tilt angle. Our numerical calculations using the doped Hubbard model elucidate the tilting’s origin, attributing it to anisotropic next-nearest neighbor hopping t', consistent with the material’s slight orthorhombicity. Our results underscore the model’s success in describing specific details of the ground state of this real material and highlight the role of t' in the Hamiltonian, revealing the delicate interplay between stripes and superconductivity across theoretical and experimental contexts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗