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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ultrafast studies of elusive chemical reactions in the gas phase

The chemical composition of the interstellar medium and planetary atmospheres is constantly in flux as atoms and molecules collide and interact with high-energy particles such as electrons, protons, and photons. These transformative processes ultimately lead to the coalescence of molecules and eventually the birth of stars. Our understanding of these chemical ecosystems relies on models that synthesize data from gas-phase experiments, providing insights into reaction cross sections. This Review examines efforts to delve into the fundamental bond-forming and bond-breaking dynamics that occur during bimolecular and electron-initiated reactions. Furthermore, these experiments involve clever approaches to establish a time reference and the collision geometry necessary for tracking atomic motion with femtosecond time resolution. Findings from these efforts enhance present models and improve predictions for molecule-molecule and electron-molecule collisions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Interlaboratory Study of Digital Volume Correlation Error Due to X-Ray Computed Tomography Equipment and Scan Parameters: an Update from the DVC Challenge

Background: The quality of Digital Volume Correlation (DVC) full-field displacement measurements depends directly on the characteristics of the X-ray Computed Tomography (XCT) equipment, and scan procedures used to acquire the tomographic images. Objective: In this work, we seek to experimentally study the effects of XCT equipment and tomographic scan procedures on the quality of these images for DVC analysis, and to survey the level of DVC error that may be achieved using standard XCT operating procedures. Methods: Six participants in an interlaboratory study acquired high-quality XCT scans of a syntactic foam before and after rigid body motion. The resulting images were correlated using commercial DVC software to quantify error sources due to random image noise, reconstruction artifacts, as well as systematic spatial or temporal distortion. Results: In the absence of rigid body motion, the standard deviation of the displacement measurements ranged from 0.012 to 0.043 voxels using a moderate subvolume size, indicating that subvoxel measurement resolution could readily be achieved with a variety of XCT equipment and scan recipes. Comparison of consecutive scans without rigid body motion showed transient dilatational displacement gradients due to self-heating of the X-ray source and/or thermal expansion of the foam. Evaluation of the scans after rigid body motion showed significant, machine-specific spatial distortion in the displacement fields of up to 0.5 voxels; new approaches to remove this error need to be developed. Conclusions: Analysis of the scan protocols used in the interlaboratory study, as well as a complementary parametric sensitivity study, showed that the DVC error was strongly influenced by the XCT equipment, but could be mitigated by adjusting the total scan duration.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Gravito-turbulence and dynamo in poorly ionized protostellar discs – I. Zero-net-flux case

In their early stages, protoplanetary discs are sufficiently massive to undergo gravitational instability (GI). This instability is thought to be involved in mass accretion, planet formation via gas fragmentation, the generation of spiral density waves, and outbursts. A key and very recent area of research is the interaction between the GI and magnetic fields in young protoplanetary discs, in particular whether this instability is able to sustain a magnetic field via a dynamo. We conduct 3D, stratified shearing-box simulations using two independent codes, PLUTO and Athena++, to characterize the GI dynamo in poorly ionized protostellar discs subject to ambipolar diffusion. We find that the dynamo operates across a large range of ambipolar Elssaser number Am (which characterizes the strength of ambipolar diffusion) and is particularly strong in the regime Am = 10–100, with typical magnetic to thermal energy ratios of order unity. The dynamo is only weakly dependent on resolution (at least for Am ≲ 100), box size, and cooling law. The magnetic field is produced by the combination of differential rotation and large-scale vertical roll motions associated with spiral density waves. Our results have direct implications for the dynamo process in young protoplanetary discs and possibly some regions of active galactic nucleus discs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Thermal chains and entrainment in cumulus updrafts, Part 2: Analysis of idealized simulations

Research has suggested that the structure of deep convection often consists of a series of rising thermals, or “thermal chain”, which contrasts with existing conceptual models that are used to construct cumulus parameterizations. In this work, simplified theoretical expressions for updraft properties obtained in Part 1 of this study are used to develop a hypothesis explaining why this structure occurs. In this hypothesis, cumulus updraft structure is strongly influenced by organized entrainment below the updraft’s vertical velocity maximum. In a dry environment, this enhanced entrainment can locally reduce condensation rates and increase evaporation, thus eroding buoyancy. For moderate-to-large initial cloud radius R, this breaks up the updraft into a succession of discrete pulses of rising motion (i.e., a thermal chain). For small R, this leads to the structure of a single, isolated rising thermal. In contrast, moist environments are hypothesized to favor plume-like updrafts for moderate-to-large R. In a series of axisymmetric numerical cloud simulations, R and environmental relative humidity (RH) are systematically varied to test this hypothesis. Vertical profiles of fractional entrainment rate, passive tracer concentration, buoyancy, and vertical velocity from these runs agree well with vertical profiles calculated from the theoretical expressions in Part 1. Analysis of the simulations supports the hypothesized dependency of updraft structure on R and RH, that is, whether it consists of an isolated thermal, a thermal chain, or a plume, and the role of organized entrainment in driving this dependency. Additional 3-dimensional (3-D) turbulent cloud simulations are analyzed, and the behavior of these 3-D runs is qualitatively consistent with the theoretical expressions and axisymmetric simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Atmospheric wind energization of ocean weather

Ocean weather comprises vortical and straining mesoscale motions, which play fundamentally different roles in the ocean circulation and climate system. Vorticity determines the movement of major ocean currents and gyres. Strain contributes to frontogenesis and the deformation of water masses, driving much of the mixing and vertical transport in the upper ocean. While recent studies have shown that interactions with the atmosphere damp the ocean’s mesoscale vortices O(100) km in size, the effect of winds on straining motions remains unexplored. Here, we derive a theory for wind work on the ocean’s vorticity and strain. Using satellite and model data, we discover that wind damps strain and vorticity at an equal rate globally, and unveil striking asymmetries based on their polarity. Subtropical winds damp oceanic cyclones and energize anticyclones outside strong current regions, while subpolar winds have the opposite effect. A similar pattern emerges for oceanic strain, where subtropical convergent flow is damped along the west-equatorward east-poleward direction and energized along the east-equatorward west-poleward direction. These findings reveal energy pathways through which the atmosphere shapes ocean weather.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Early structure formation constraints on the ultralight axion in the postinflation scenario

Many works have concentrated on the observable signatures of the dark matter being an ultralight axion-like particle (ALP). We concentrate on a particularly dramatic signature in the late-time cosmological matter power spectrum that occurs if the symmetry breaking that establishes the ALP happens after inflation -- white-noise density fluctuations that dominate at small scales over the adiabatic fluctuations from inflation. Here, these fluctuations alter the early history of nonlinear structure formation. We find that for symmetry breaking scales of f A ~ 10 13 – 10 15 GeV, which requires a high effective maximum temperature after inflation, ALP dark matter with particle mass of m A ~ 10 –13 – 10 –20 eV could significantly change the number of high-redshift dwarf galaxies, the reionization history, and the Lyα forest. We consider all three observables. We find that the Lyα forest is the most constraining of current observables, excluding f A ≳ 10 15 GeV (m A ≲ 10 –17 eV) in the simplest model for the ALP and considerably lower values in models coupled to a hidden strongly interacting sector (f A ≳ 10 13 GeV and m A ≲ 10 –13 eV). Observations that constrain the extremely high-redshift tail of reionization may disfavor similar levels of isocurvature fluctuations as the forest. Future z ~ 20–30 21cm observations have the potential to improve these constraints further using that the supersonic motions of the isocurvature-enhanced abundance of ~10 4 M ⊙ halos would shock heat the baryons, sourcing large BAO features.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

On the origin of internal obstacles to dislocation glide in single-phase NiFe random alloys

Over the past decade, a new class of unconventional alloys, where several constitutive elements are presented in close to equal concentrations, is considered as promising structural materials in many applications. Properties and behavior of many concentrated solid solution alloys (CSSAs) under different conditions, including mechanical loading, differs from that of conventional alloys and has been the subject of intensive studies by different techniques. A key feature of these materials is that there is no clear distinction between solute and solvent species of atoms, which is the conventional approach to considering dislocation motion in alloys. To understand this regime, we have recently reported on the glide of a screw dislocation glide in a simple equiatomic NiFe alloy and reported the two-mode character. At low applied stress, the dislocation motion is similar to a glide through a field of obstacles. In this work, we report the results of a detailed study on the nature of these internal obstacles. We demonstrate that these are not conventional localized “obstacles” but is the result of significantly different energies of instantaneous dislocation configurations over the alloy bulk. The strong pinning positions are associated with composition changes in the partial dislocation cores, while observing no significant composition changes along the stacking faults. Local energies can vary significantly, as demonstrated using simulations of short-periodicity dislocation lines. Therefore, the critical stress to move a dislocation under such conditions is not a constant Peierls stress but represents a wide spectrum of barriers between different non-straight valleys that the dislocation line accommodates in the bulk at particular stress/strain conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantum Vibronic Effects on the Electronic Properties of Molecular Crystals

We present a study of molecular crystals, focused on the effect of nuclear quantum motion and anharmonicity on their electronic properties. We consider a system composed of relatively rigid molecules, a diamondoid crystal, and one composed of floppier molecules, NAI-DMAC, a thermally activated delayed fluorescence compound. We compute fundamental electronic gaps at the density functional theory (DFT) level of theory, with the Perdew–Burke–Erzenhof (PBE) and strongly constrained and approximately normed (SCAN) functionals, by coupling first-principles molecular dynamics with a nuclear quantum thermostat. We find a sizable zero-point renormalization (ZPR) of the band gaps, which is much larger in the case of diamondoids (0.6 eV) than for NAI-DMAC (0.22 eV). We show that the frozen phonon (FP) approximation, which neglects intermolecular anharmonic effects, leads to a large error (~50%) in the calculation of the band gap ZPR. Instead, when using a stochastic method, we obtain results in good agreement with those of our quantum simulations for the diamondoid crystal. However, the agreement is worse for NAI-DMAC where intramolecular anharmonicities contribute to the ZPR. Our results highlight the importance of accurately including nuclear and anharmonic quantum effects to predict the electronic properties of molecular crystals.

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

Three-step colloidal gelation revealed by time-resolved x-ray photon correlation spectroscopy

The gelation of PEGylated gold nanoparticles dispersed in a glycerol–water mixture is probed in situ by x-ray photon correlation spectroscopy. Following the evolution of structure and dynamics over 10 4 s, a three-step gelation process is found. First, a simultaneous increase of the Ornstein–Zernike length ξ and slowdown of dynamics is characterized by an anomalous q-dependence of the relaxation times of τ ∝q -6 and strongly stretched intermediate scattering functions. After the structure of the gel network has been established, evidenced by a constant ξ, the dynamics show aging during the second gelation step accompanied by a change toward ballistic dynamics with τ ∝ q -1 and compressed correlation functions. In the third step, aging continues after the arrest of particle motion. Our observations further suggest that gelation is characterized by stress release as evidenced by anisotropic dynamics once gelation sets in.

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

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy

Most human body proteins' activity and functionality are related to configurational changes of entire subdomains within the protein crystal structure. The crystal structures build the basis for any calculation that describes the structure or dynamics of a protein, most of the time with strong geometrical restrictions. However, these restrictions from the crystal structure are not present in the solution. The structure of the proteins in the solution may differ from the crystal due to rearrangements of loops or subdomains on the pico to nanosecond time scale (i.e., the internal protein dynamics time regime). This study describes how slow motions on timescales of several tens of nanoseconds can be accessed using neutron scattering. In particular, the dynamical characterization of two major human proteins, an intrinsically disordered protein that lacks a well-defined secondary structure and a classical antibody protein, is addressed by neutron spin echo spectroscopy (NSE) combined with a wide range of laboratory characterization methods. Further insights into protein domain dynamics were achieved using mathematical modeling to describe the experimental neutron data and determine the crossover between combined diffusive and internal protein motions. The extraction of the internal dynamic contribution to the intermediate scattering function obtained from NSE, including the timescale of the various movements, allows further vision into the mechanical properties of single proteins and the softness of proteins in their nearly natural environment in the crowded protein solution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

"Traffic smoothing using explicit local controllers"

The dissipation of stop-and-go waves attracted recent attention as a traffic management problem, which can be efficiently addressed by automated driving. As part of the 100 automated vehicles experiment named MegaVanderTest, feedback controls were used to induce strong dissipation via velocity smoothing. More precisely, a single vehicle driving differently in one of the four lanes of I-24 in the Nashville area was able to regularize the velocity profile by reducing oscillations in time and velocity differences among vehicles. Quantitative measures of this effect were possible due to the innovative I-24 MOTION system capable of monitoring the traffic conditions for all vehicles on the roadway. This paper presents the control design, the technological aspects involved in its deployment, and, finally, the results achieved by the experiment.

Hayat, Amaury↗
DOE OSTI2023

X-ray induced Coulomb explosion imaging of transient excited-state structural rearrangements in CS2

Abstract Structural imaging of transient excited-state species is a key goal of molecular physics, promising to unveil rich information about the dynamics underpinning photochemical transformations. However, separating the electronic and nuclear contributions to the spectroscopic observables is challenging, and typically requires the application of high-level theory. Here, we employ site-selective ionisation via ultrashort soft X-ray pulses and time-resolved Coulomb explosion imaging to interrogate structural dynamics of the ultraviolet photochemistry of carbon disulfide. This prototypical system exhibits the complex motifs of polyatomic photochemistry, including strong non-adiabatic couplings, vibrational mode couplings, and intersystem crossing. Immediately following photoexcitation, we observe Coulomb explosion signatures of highly bent and stretched excited-state geometries involved in the photodissociation. Aided by a model to interpret such changes, we build a comprehensive picture of the photoinduced nuclear dynamics that follows initial bending and stretching motions, as the reaction proceeds towards photodissociation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Studying excited-state-specific perturbation theory on the Thiel set

Here, we explore the performance of a recently introduced N 5 -scaling excited-state-specific second order perturbation theory (ESMP2) on the singlet excitations of the Thiel benchmarking set. We find that, without regularization, ESMP2 is quite sensitive to π system size, performing well in molecules with small π systems but poorly in those with larger π systems. With regularization, ESMP2 is far less sensitive to π system size and shows a higher overall accuracy on the Thiel set than CC2, equation of motion-coupled cluster with singles and doubles, CC3, and a wide variety of time-dependent density functional approaches. Unsurprisingly, even regularized ESMP2 is less accurate than multi-reference perturbation theory on this test set, which can, in part, be explained by the set’s inclusion of some doubly excited states but none of the strong charge transfer states that often pose challenges for state-averaging. Beyond energetics, we find that the ESMP2 doubles norm offers a relatively low-cost way to test for doubly excited character without the need to define an active space.

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

Selective bond formation triggered by short optical pulses: quantum dynamics of a four-center ring closure

Here we report bond formation induced by an ultrashort UV pulse. The photochemical process is described by quantum dynamics as coherent electronic and nuclear motions during the ultrashort pulse induced ring closure of norbornadiene to quadricyclane. Norbornadiene consists of two ethylene moieties connected by a rigid (CH 2 ) 3 bridge. Upon photoexcitation, two new sigma bonds are formed, resulting in the closure of a four-atom ring. As a medium-sized polyatomic molecule, norbornadiene exhibits a high density of strongly coupled electronic states from about 6 eV above the ground state. We report on inducing the formation of the new bonds using a short femtosecond UV pulse to pump a non-equilibrium electronic density in the open form that evolves towards the closed ring form. As the coherent electronic-nuclear coupled dynamics unfold, the excited states change character through non-adiabatic interactions and become valence states for the two new C–C bonds of quadricyclane. Our three-dimensional fully quantum dynamical grid simulations during the first 200 fs show that short UV pulses of different polarization initiate markedly different initial non-equilibrium electronic densities that follow different dynamical paths to the S 0 /S 1 conical intersection. They lead to different initial relative yields of quadricyclane, thereby opening the way to controlling bond-making with attopulses.

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

Highly deformable Mg–Al–Ca alloy with Al 2 Ca precipitates

Magnesium (Mg) is the lightest structural metal. However, the poor formability of Mg alloys to great extent limits their applications in making structural parts. Formability is strongly correlated to both high tensile elongation and large work hardening capacity. In this work, we report a new Mg-Al-Ca alloy in which a majority of deformable Al 2 Ca precipitates form while the formation of Laves phases of Mg 17 Al 12 and Mg 2 Ca seems suppressed. Al 2 Ca precipitates imped dislocation motion, leading to large work hardening. Then, Al 2 Ca precipitates deform with dislocations and stacking faults under the enhanced flow stress, which relieve local stress concentration and improve tensile elongation. In addition, solutes Al and Ca suppress twin nucleation while promoting non-basal dislocations in Mg. Our Mg-Al-Ca alloy demonstrates one of the highest combinations of tensile elongation and work hardening capacity among existing Mg alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Collapse of Jahn-Teller phonons in La 1−x Sr x MnO 3 with weak magnetoresistance

Perovskite manganites are quantum materials exhibiting competing interactions inducing colossal magnetoresistance (CMR). The prevailing theory of CMR highlights the essential role of electron-phonon coupling (EPC), but mounting evidence suggests the underlying mechanism is more complicated. Here, we investigate phonons and spin-phonon coupling in ferromagnetic CMR manganites La 1−x Sr x MnO 3 (x=0.2,0.3) with relatively small CMR associated with melting of the magnetic order above room temperature. High-resolution neutron scattering experiments combined with density functional theory (DFT) show that the low-temperature ferromagnetic phase is conventional: neutron scattering from phonons agrees with DFT predictions and magnons follow sinusoidal dispersions. Fluctuating magnetic moments and low-energy phonons remain conventional in the high-temperature paramagnetic phase, indicating the Mn and La/Sr sublattices are not strongly perturbed by melting of ferromagnetism. In contrast, the Jahn–Teller-active optical oxygen vibrations collapse entirely above the Curie temperature, despite low CMR in these compositions, with some of the lost spectral weight reappearing as quasielastic scattering. We attribute this highly anomalous behavior to giant EPC in the charge and/or orbital channel. It drives cooperative diffusive motion of quasistatic carrier-trapping oxygen sublattice distortions once ferromagnetism disappears. We hypothesize the magnitude of magnetoresistance correlates with the rate of diffusion rather than with the strength of Jahn–Teller EPC.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Investigating the Impact of Power-Take-Off System Parameters and Control Law on a Rotational Wave Energy Converter’s Peak-to-Average Power Ratio Reduction

Due to the irregular nature of real waves, the power captured in a wave energy converter (WEC) system is highly variable. This is an important barrier to the effective use of WECs. To address this challenge, this study focuses on a rotational WEC power-take-off system in which high-speed and high-efficiency generators along with a torque/power smoothing inertia element can be effectively utilized. In the first phase of this study, the U.S. Department of Energy’s reference model 3 (WEC-Sim RM3; two-body point absorber), along with a slider-crank WEC, were integrated for linear to rotational conversion. Relative motion between the float and spar in RM3 was the driving force for this slider-crank WEC, which is connected to a motor/generator set through a gearbox. RM3 geometry was scaled down by 25 times to work within the limits of the physical motor/generator set used in the experimentation. Once the integration in a hardware-in-the-loop simulation environment was successfully completed, data on the peak-to-average power ratio was collected for various wave conditions including regular and irregular waves. The control algorithm designed to keep the system in resonance with waves was able to maintain relatively high speed depending on the specific gear ratio and wave period. Initial results with hardware-in-the-loop simulations reveal that gear ratio and crank radius have a strong impact on the peak-to-average power ratio. In addition, it was found that output power from the generator was maximized at a larger gear ratio, as the crank radius was increased.

50 EE - Wind and Water Power Program - Water (EE-4↗
DOE OSTI2024

Real‐Time Observation of Slowed Charge Density Wave Dynamics in Thinned 1T‐TaS 2

Abstract Transient electrical pulsing is used to investigate the slowed charge density wave (CDW) kinetics of 1T‐TaS 2 . These measurements distinguish a fast response of the material, consistent with the onset of self‐heating, from much slower transients that occur on timescales orders of magnitude longer than this. The latter variations appear consistent with slow configurational changes in the CDW, which, due to the thin nature of the 1T‐TaS 2 , can be distinguished from the much faster dynamics of Joule heating. Experiments in which the cooling of the material is interrupted, demonstrate the possibility of “programming” it in different, strongly nonequilibrium, CDW phases. Collectively, the results point to the existence of a complex free‐energy space for the thinned material, whose multi‐valley structure and hidden metastable states govern the resulting thermal and field‐driven dynamics. Crucially, this work demonstrates that while the CDW dynamics in this material may have a thermal character, the timescales associated with these motions can be very different from those on which self‐heating occurs. This discovery will be important for efforts to implement active devices that utilize the CDW states of thinned 1T‐TaS 2 .

Yin, Shenchu↗