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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Dynamical freezing, magnetic ordering, and the magnetocaloric effect in nanostructured Fe/Cu thin films

We report dynamical freezing of Fe nanocrystallites in a Cu matrix with magnetic ordering of an FeCu interfacial phase provides a unique window into the magnetocaloric effect. The FeCu alloy altered the Fe nanocrystallite surface atoms, and with a magnetic ordering temperature comparable to the dynamical freezing temperature of the nanocrystallites enabled Fe surface atoms to contribute to the overall magnetization. Tuning the amount of interfacial alloy resulted in the control of the magnetic ordering temperature and the magnetocaloric properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dynamics of intrinsic axial flows in unsheared, uniform magnetic fields

A simple model for the generation and amplification of intrinsic axial flow in a linear device, controlled shear decorrelation experiment, is proposed. This model proposes and builds upon a novel dynamical symmetry breaking mechanism, using a simple theory of drift wave turbulence in the presence of axial flow shear. This mechanism does not require complex magnetic field structure, such as shear, and thus is also applicable to intrinsic rotation generation in tokamaks at weak or zero magnetic shear, as well as to linear devices. This mechanism is essentially the self-amplification of the mean axial flow profile, i.e., a modulational instability. Hence, the flow development is a form of negative viscosity phenomenon. Unlike conventional mechanisms where the residual stress produces an intrinsic torque, in this dynamical symmetry breaking scheme, the residual stress induces a negative increment to the ambient turbulent viscosity. The axial flow shear is then amplified by this negative viscosity increment. The resulting mean axial flow profile is calculated and discussed by analogy with the problem of turbulent pipe flow. For tokamaks, the negative viscosity is not needed to generate intrinsic rotation. However, toroidal rotation profile gradient is enhanced by the negative increment in turbulent viscosity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Single-shot mega-electronvolt ultrafast electron diffraction for structure dynamic studies of warm dense matter

We have developed a single-shot mega-electronvolt ultrafast-electron-diffraction system to measure the structural dynamics of warm dense matter. The electron probe in this system is featured by a kinetic energy of 3.2 MeV and a total charge of 20 fC, with the FWHM pulse duration and spot size at sample of 350 fs and 120 μm respectively. We demonstrate its unique capability by visualizing the atomic structural changes of warm dense gold formed from a laser-excited 35-nm freestanding single-crystal gold foil. The temporal evolution of the Bragg peak intensity and of the liquid signal during solid-liquid phase transition are quantitatively determined. This experimental capability opens up an exciting opportunity to unravel the atomic dynamics of structural phase transitions in warm dense matter regime.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Plume dynamics and gas-phase molecular formation in transient laser-produced uranium plasmas

The dynamics of expansion, thermodynamics, and chemical reactions in laser-produced plasmas is of general interest for all laser ablation applications. This study investigates the complex morphology and behavior of reactive species in nanosecond laser-produced uranium plasmas. Comparing plasma morphology in various inert and reactive ambient gases provides information about the role of gas-phase chemistry in plume hydrodynamics. Background gases including nitrogen and argon foster collisional interactions leading to more significant plume confinement and the increase in persistence of uranium species. On the other hand, environments containing reactive gases such as oxygen promote chemical reactions between the plasma and ambient species. By comparing the expansion dynamics of uranium plumes in nitrogen, air, and argon, we discover that chemical reactions modify the hydrodynamics of the plume at later times of its evolution in the air background. Furthermore, we observe that varying the concentration of oxygen in the fill gas promotes different reaction pathways that lead to the formation of uranium oxides. The reaction pathways from atoms to diatomic to polyatomic molecules strongly vary with ambient oxygen concentration. Lower oxygen concentrations enhance the formation of uranium monoxide from atomic uranium, whereas higher oxygen concentrations tend to depopulate both atomic uranium and uranium monoxide concentrations through the formation of more complex uranium oxides.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

In the past few decades, prediction of macromolecular structures beyond the native conformation has been aided by the development of molecular dynamics (MD) protocols aimed at exploration of the energetic landscape of proteins. Yet, the computed structures do not always agree with experimental observables, calling for further development of the MD strategies to bring the computations and experiments closer together. Here, we report a scalable, efficient MD simulation approach that incorporates an x-ray solution scattering signal as a driving force for the conformational search of stable structural configurations outside of the native basin. We further demonstrate the importance of inclusion of the hydration layer effect for a precise description of the processes involving large changes in the solvent exposed area, such as unfolding. Utilization of the graphics processing unit allows for an efficient all-atom calculation of scattering patterns on-the-fly, even for large biomolecules, resulting in a speed-up of the calculation of the associated driving force. The utility of the methodology is demonstrated on two model protein systems, the structural transition of lysine-, arginine-, ornithine-binding protein and the folding of deca-alanine. We discuss how the present approach will aid in the interpretation of dynamical scattering experiments on protein folding and association.

Hsu, Darren J.↗
DOE OSTI2020

The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be2

In the spin-coupled generalized valence bond (SCGVB) description of Be2, there is a pair of electrons in highly overlapping “inner” orbitals corresponding to a traditional σ bond, but this bond is compromised by Pauli repulsion arising from its overlap with a second “outer” pair. The presence of this outer pair of electrons leads to a repulsive potential energy curve at long range and a bound, but metastable molecule at short range. To obtain further insights into the nature of the bond in Be2, we determined the non-dynamical and dynamical correlation contributions to the potential energy curve of Be2 using four different choices for the zero-order wave function: Restricted Hartree–Fock (RHF), SCGVB, valence-CASSCF(4,4), and valence-CASSCF(4,8). The SCGVB and valence-CASSCF(4,4) wave functions yield similar breakdowns of the total correlation energy, with non-dynamical correlation being the more important contribution. For the RHF and valence-CASSCF(4,8) wave functions, dynamical correlation is critical, without which the potential energy curve is purely repulsive. High accuracy calculations on the HBen−1Be–BeBen−1H molecule as a function of n (n = 1–6) suggest that the intrinsic strength of a Be–Be σ bond uncompromised by Pauli repulsion is on the order of 62–63 kcal/mol, and its length is 2.13–2.14 Å, ∼60 kcal/mol stronger and ∼0.35 Å shorter than in Be2.

Xu, Lu. T. (ORCID:0000000182064902)↗
DOE OSTI2021

Probing the lattice structure of dynamically compressed and released single crystal iron through the alpha to epsilon phase transition

In this work, experiments using broadband Laue x-ray diffraction (XRD) were used to examine the lattice structure of dynamically compressed [100]-oriented single crystal iron samples at the Dynamic Compression Sector at the Advanced Photon Source. These experiments used 1 μm thick iron single crystal samples sandwiched between a polyimide ablator and a polycarbonate window. A 100 J, 10 ns duration laser pulse incident on the polyimide ablator was used to shock compress the iron samples to initial stresses greater than 25 GPa, exceeding the ~13 GPa alpha (body-centered-cubic or bcc structure) to epsilon (hexagonal-close-packed or hcp structure) phase transition stress. XRD measurements were performed at various times relative to the shock wave entering the iron sample: early times, <~150 ps while the initial shock waves propagated through the iron; intermediate times, after the iron equilibrated with the ablator and window reaching a plateau stress state (12 or 17 GPa) lasting several nanoseconds; and late times, during uniaxial strain release. The early time measurements show that in <~150 ps, the high-pressure hcp phase is relaxed with a c/a ratio of 1.61, contrary to previous laser shock experiments where a c/a ratio of 1.7 was inferred. In the plateau stress state and partially released states, XRD measurements showed that the hcp structure retained a c/a ratio of 1.61 with no observable changes in the microstructure. Upon stress release at ~1 GPa/ns release rate, the reverse phase transition (hcp to bcc) to the original single crystal orientation (implying a transformation memory effect) was observed to reach completion somewhere between 13 and 11 GPa, indicating little stress hysteresis under rapid uniaxial strain release. A similar memory effect for the reverse hcp to bcc transformation has been previously observed under hydrostatic compression. However, the bcc/hcp orientation relationships differ somewhat between dynamic and static compression experiments, implying that the transformation pathway under uniaxial dynamic strain differs from the Burgers mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Extended dynamic mode decomposition for model reduction in fluid dynamics simulations

High computational cost and storage/memory requirements of fluid dynamics simulations constrain their usefulness as a predictive tool. Reduced-order models (ROMs) provide a viable solution to this challenge by extracting the key underlying dynamics of a complex system directly from data. We investigate the efficacy and robustness of an extended dynamic mode decomposition (xDMD) algorithm in constructing ROMs of three-dimensional cardiovascular computations. Focusing on the ROMs' accuracy in representation and interpolation, we relate these metrics to the truncation rank of singular value decomposition, which underpins xDMD and other approaches to ROM construction. Our key innovation is to relate the truncation rank to the singular values of the original flow problem. This result establishes a priori guidelines for the xDMD deployment and its likely success as a means of data compression and reconstruction of the system's dynamics from dominant spatiotemporal structures present in the data.

Mechanics↗
DOE OSTI2021

Design of nematic liquid crystals to control microscale dynamics

The dynamics of small particles, both living such as swimming bacteria and inanimate, such as colloidal spheres, has fascinated scientists for centuries. If one could learn how to control and streamline their chaotic motion, that would open technological opportunities in the transformation of stored or environmental energy into systematic motion, with applications in micro-robotics, transport of matter, guided morphogenesis. This review presents an approach to command microscale dynamics by replacing an isotropic medium with a liquid crystal. Orientational order and associated properties, such as elasticity, surface anchoring, and bulk anisotropy, enable new dynamic effects, ranging from the appearance and propagation of particle-like solitary waves to self-locomotion of an active droplet. By using photoalignment, the liquid crystal can be patterned into predesigned structures. In the presence of the electric field, these patterns enable the transport of solid and fluid particles through nonlinear electrokinetics rooted in anisotropy of conductivity and permittivity. Director patterns command the dynamics of swimming bacteria, guiding their trajectories, polarity of swimming, and distribution in space. This guidance is of a higher level of complexity than a simple following of the director by rod-like microorganisms. Namely, the director gradients mediate hydrodynamic interactions of bacteria to produce an active force and collective polar modes of swimming. The patterned director could also be engraved in a liquid crystal elastomer. When an elastomer coating is activated by heat or light, these patterns produce a deterministic surface topography. The director gradients define an activation force that shapes the elastomer in a manner similar to the active stresses triggering flows in active nematics. Finally, the patterned elastomer substrates could be used to define the orientation of cells in living tissues. The liquid-crystal guidance holds a major promise in achieving the goal of commanding microscale active flows.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamics and chemical mode analysis of plasma thermal-chemical instability

The stability of the weakly ionized plasma and the transition from a stable homogeneous discharge to unstable filaments play an important role in gas laser physics, plasma-assisted combustion, chemical reforming, and material synthesis. Here, theoretical stability analysis and thermal-chemical mode analysis were performed to understand the mechanism of plasma thermal-chemical instability by using a zero-dimensional plasma system with both simplified and detailed chemical kinetics of H 2 /O 2 /N 2 mixtures. The plasma dynamic and kinetic models accounted for multiple physical mechanisms in the chemically-reactive weakly ionized plasma, including ionization, attachment/detachment, recombination, vibrational and electronic energy relaxation, convective and diffusive species/heat removal, Joule heating, and detailed chemical kinetics. An analytical criterion and the explosive mode species/temperature pointers were formulated while the representative active species were identified for different thermal-chemical modes. The results showed that in addition to the classical thermal-ionization mechanism, various chemical modes from chemical heat imbalance and elementary kinetics significantly modified the time dynamics and the stability of the weakly ionized plasma. The present analysis provides insights and guidance to control plasma instability using chemical kinetics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Dynamics of the diffusive DM-DE interaction – Dynamical system approach

We discuss dynamics of a model of an energy transfer between dark energy (DE) and dark matter (DM) . The energy transfer is determined by a non-conservation law resulting from a diffusion of dark matter in an environment of dark energy. The relativistic invariance defines the diffusion in a unique way. The system can contain baryonic matter and radiation which do not interact with the dark sector. We treat the Friedman equation and the conservation laws as a closed dynamical system. The dynamics of the model is examined using the dynamical systems methods for demonstration how solutions depend on initial conditions. We also fit the model parameters using astronomical observation: SNIa, H ( z ), BAO and Alcock-Paczynski test. We show that the model with diffuse DM-DE is consistent with the data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Constraints on dark energy dynamics and spatial curvature from Hubble parameter and baryon acoustic oscillation data

We use all available baryon acoustic oscillation distance measurements and Hubble parameter data to constrain the cosmological constant Λ, dynamical dark energy, and spatial curvature in simple cosmological models. Here, we find that the consensus spatially flat ΛCDM (Λ cold dark matter) model provides a reasonable fit to the data, but depending on the Hubble constant prior and cosmological model, it can be a little more than 1σ away from the best-fitting model, which can favour mild dark energy dynamics or non-flat spatial hypersurfaces.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

First study of reionization in tilted flat and untilted non-flat dynamical dark energy inflation models

We examine the effects of dark energy dynamics and spatial curvature on cosmic reionization by studying reionization in tilted spatially flat and untilted non-flat XCDM and $\phi$CDM dynamical dark energy inflation models that best fit the Planck 2015 cosmic microwave background (CMB) anisotropy and a large compilation of non-CMB data. We carry out a detailed statistical study, based on a principal component analysis and a Markov chain Monte Carlo analysis of a compilation of lower-redshift reionization data to estimate the uncertainties in the cosmological model reionization histories. We find that, irrespective of the nature of dark energy, there are significant differences between the reionization histories of the spatially flat and non-flat models. Although both the flat and non-flat models can accurately match the low-redshift ( z ≲ 6) reionization observations, there is a clear discrepancy between high-redshift ( z > 7) Lyman-α emitter data and the predictions from non-flat models. This is solely due to the fact that the non-flat models have a significantly larger electron scattering optical depth, τ el , compared to the flat models, which requires an extended and much earlier reionization scenario supported by more high-redshift ionizing sources in the non-flat models. Non-flat models also require strong redshift evolution in the photon escape fraction, which can become unrealistically high (≳1) at some redshifts. However, τ el is about 0.9-σ lower in the tilted flat ΛCDM model when the new Planck 2018 data are used and this reduction will partially alleviate the tension between the non-flat model predictions and the data.

Astronomy & Astrophysics↗
DOE OSTI2018

Stand development and other intrinsic factors largely control fine-root dynamics with only subtle modifications from resource availability

Forest productivity depends on resource acquisition by ephemeral roots and leaves. A combination of intrinsic and environmental factors influences ephemeral organs; however, difficulties in studying belowground organs impede mechanistic understanding of fine-root production and turnover. To quantify factors controlling fine-root dynamics, we grew a deciduous hardwood (Populus deltoides Bartr.) and an evergreen conifer (Pinus taeda L.) with distinct soil moisture and nutrient availability treatments. We monitored fine-root dynamics with minirhizotrons for 6 years during early stand development and expressed results on a root length, biomass and mortality-risk basis. Stand development and other intrinsic factors consistently influenced both species in the same direction and by similar magnitude. Live-root length increased to a peak during establishment and slowly declined after roots of neighboring trees overlapped. Root longevity was highest during establishment and decreased thereafter. Root longevity consistently increased with depth of appearance and initial root diameter. Season of appearance affected root longevity in the following order: spring > summer > fall > winter. The influence of soil resource availability on fine-root dynamics was inconsistent between species, and ranked below that of rooting depth, initial diameter, stand development and phenology. Fine-root biomass either increased or was unaffected by greater resource availability. Fine-root production and live root length decreased with irrigation for both species, and increased with fertilization only for poplar. Fine-root mortality risk both increased and decreased depending on species and amendment treatment. Differing responses to soil moisture and nutrient availability between species suggests we should carefully evaluate generalizations about the response of fine-root dynamics to resource availability. Finally, while attempting to describe and explain carbon allocation to fine-root production and turnover, modelers and physiologists should first consider consistent patterns of allocation caused by different depth, diameter, stand development, phenology and species before considering allocation due to soil resource availability.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Reconstructing thermal quantum quench dynamics from pure states

Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high-energy to condensed-matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state on a quantum computer is challenging, but there exist methods to circumvent this by computing a weighted sum of time-dependent matrix elements in a convenient basis. Further, while the number of basis states can be large, in this paper we show that it can be reduced by simulating only the largest density matrix elements by weight, capturing the density matrix to a specified precision. Leveraging Hamiltonian symmetries enables further reductions. This approach paves the way to more accurate thermal-state dynamics simulations on near-term quantum hardware.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

High-Performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability, Dallas, TX, November 2018.

Highly-optimized parallel molecular dynamics programs have allowed researchers to achieve ground-breaking results in biological and materials sciences. This type of performance has come at the expense of portability: a significant effort is required for performance optimization on each new architecture. Using a metric that emphasizes speedup, we assess key accelerating programming components of four different best-performing molecular dynamics programs - GROMACS, NAMD, LAMMPS and CP2K-- each having a particular scope of application, for contribution to performance and for portability. We use builds with and without these components, tested on HPC systems. We also analyze the code-bases to determine compliance with portability recommendations. We find that for all four programs, the contributions of the non-portable components to speed are essential to the programs' performances; without them we see a reduction in time-to-solution of a magnitude that is insufferable to domain scientists. This characterizes the performance efficiency that must be approached for good performance portability on a programmatic level, suggesting solutions to this difficult problem, which should come from developers, industry and funding institutions, and possibly new research in programming languages.

Computer Science↗