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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Evidence for Dissociation and Ionization in Shock Compressed Nitrogen to 800 GPa

Triple bonding in the nitrogen molecule (N 2 ) is among the strongest chemical bonds with a dissociation enthalpy of 9.8 eV/molecule. Nitrogen is therefore an excellent test bed for theoretical and numerical methods aimed at understanding how bonding evolves under the influence of the extreme pressures and temperatures of the warm dense matter regime. Here, we report laser-driven shock experiments on fluid molecular nitrogen up to 800 GPa and 4.0 g/cm 3 . Line-imaging velocimetry measurements and impedance matching method with a quartz reference yield shock equation of state data of initially precompressed nitrogen. Comparison with numerical simulations using path integral Monte Carlo and density functional theory molecular dynamics reveals clear signatures of chemical dissociation and the onset of L-shell ionization. Furthermore, combining data along multiple shock Hugoniot curves starting from densities between 0.76 and 1.29 g/cm 3 , our study documents how pressure and density affect these changes in chemical bonding and provides benchmarks for future theoretical developments in this regime, with applications for planetary interior modeling, high energy density science, and inertial confinement fusion research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

Central Plasma Sheet Ion Properties as Inferred from Ionospheric Observations

A method of inferring central plasma sheet (CPS) temperature, density, and pressure from ionospheric observations is developed. The advantage of this method over in situ measurements is that the CPS can be studied in its entirely, rather than only in fragments. As a result, for the first time, comprehensive two-dimensional equatorial maps of CPS pressure, density, and temperature within the isotropic plasma sheet are produced. These particle properties are calculated from data taken by the Special Sensor for Precipitating Particles, version 4 (SSJ4) particle instruments onboard DMSP F8, F9, F10, and F11 satellites during the entire year of 1992. Ion spectra occurring in conjunction with electron acceleration events are specifically excluded. Because of the variability of magnetotail stretching, the mapping to the plasma sheet is done using a modified Tsyganenko [1989] magnetic field model (T89) adjusted to agree with the actual magnetotail stretch at observation time. The latter is inferred with a high degree of accuracy (correlation coefficient -0.9) from the latitude of the DMSP b2i boundary (equivalent to the ion isotropy boundary). The results show that temperature, pressure, and density all exhibit dawn-dusk asymmetries unresolved with previous measurements. The ion temperature peaks near the midnight meridian. This peak, which has been associated with bursty bulk flow events, widens in the Y direction with increased activity. The temperature is higher at dusk than at dawn, and this asymmetry increases with decreasing distance from the Earth. In contrast, the density is higher at dawn than at dusk, and there appears to be a density enhancement in the low-latitude boundary layer regions which increases with decreasing magnetic activity. In the near-Earth regions, the pressure is higher at dusk than at dawn, but this asymmetry weakens with increasing distance from the Earth and may even reverse so that at distances X less than approx. 10 to -12 R(sub E), depending on magnetic activity, the dawn sector has slightly higher pressure. The temperature and density asymmetries in the near-Earth region are consistent with the ion westward gradient/curvature drift as the ions ExB convect earthward. When the solar wind dynamic pressure increases, CPS density and pressure appear to increase, but the temperature remains relatively constant. Comparison with previously published work indicates good agreement between the inferred pressure, temperature, and density and those obtained from in situ data. This new method should provide a continuous mechanism to monitor the pressure, temperature, and density in the magnetotail with unprecedented comprehensiveness.

Wing, Simon↗
DOE OSTI2021

Improved first-principles equation-of-state table of deuterium for high-energy-density applications

Here, we present a first-principles equation-of-state (EOS) table of deuterium aimed at improving the previously established first-principles equation-of-state table (FPEOS). The EOS table presented here, referred to as iFPEOS, introduces (1) a universal density functional theory (DFT) treatment of all density and temperature conditions, (2) a fully consistent treatment of exchange-correlation (XC) thermal effects across the entire range of temperatures covered, and (3) quantum treatment of ions. Based on ab initio molecular dynamics driven by thermal density functional theory, iFPEOS includes density points in the range 1×10 –3 $\leqslant$ ρ $\leqslant$ 1.6×10 3 g/cm 3 and temperature points in the range 800 K $\leqslant$ T $\leqslant$ 256 MK, thus covering the challenging warm dense matter (WDM) regime. For an improved description of the electronic structure, iFPEOS employs an advanced free-energy XC density functional with explicit temperature dependence, which is at the metageneralized gradient approximation level of DFT. We use the latest orbital-free free-energy density functional for the high-temperature regime where it shows excellent agreement with standard Mermin-Kohn-Sham DFT. For quantum treatment of ions we use path-integral molecular dynamics in order to take into account nuclear quantum effects. Results are compared to other EOS models and most recent experimental measurements of deuterium properties such as the molecular-toatomic fluid transition, the principal and reshock Hugoniot, and sound speed. We find that iFPEOS provides an improved agreement with experimental data compared to other first-principles EOS models in the WDM regime for pressures up to 200 GPa and temperatures up to 60 000 K. For higher pressures and temperatures, however, iFPEOS is in agreement with other models in predicting lower compressibility and higher sound speed along the Hugoniot, compared to experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

Electron density depletions in the nightside auroral zone

Dynamics Explorer 1 measurements are used to investigate regions of low electron density in the nightside auroral zone. Sharply defined regions of low electron density are found in auroral zone crossings from the predusk hours until the early morning hours at all radial distances up to at least 4.6 earth radii. Densities in the auroral cavity are shown to fall to values below 0.3/cu cm. Within the auroral cavity, electron-density-profile variations of a factor of 2 or more on spatial scales of tens of kilometers are found, and the electron plasma frequency to electron cyclotron frequency ratios are 0.02-0.4. The results suggest associations between the density depletions in the nightside auroral zone and auroral acceleration processes.

Persoon, A. M.↗
DOE OSTI2020

Crossover from Rouse to Reptation Dynamics in Salt-Free Polyelectrolyte Complex Coacervates

Considerable interest in the dynamics and rheology of polyelectrolyte complex coacervates has been motivated by their industrial application as viscosity modifiers. A central question is the extent to which classical Rouse and reptation models can be applied to systems where electrostatic interactions play a critical role on the thermodynamics. By relying on molecular simulations, we present a direct analysis of the crossover from Rouse to reptation dynamics in salt-free complex coacervates as a function of chain length. This crossover shifts to shorter chain lengths as electrostatic interactions become stronger, which corresponds to the formation of denser coacervates. To distinguish the roles of Coulomb interactions and density, here we compare the dynamics of coacervates to those of neutral, semidilute solutions at the same density. Both systems exhibit a universal dynamical behavior in the connectivity-dominated (subdiffusion and normal diffusion) regimes, but the monomer relaxation time in coacervates is much longer and increases with increasing Bjerrum length. This is similar to the cage effect observed in glass-forming polymers, but the local dynamical slowdown is caused here by strong Coulomb attractions (ion pairing) between oppositely charged monomers. Our findings provide a microscopic framework for the quantitative understanding of coacervate dynamics and rheology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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↗
NASA NTRS1976

Perturbation theory in thermosphere dynamics

It is shown that density and pressure throughout the thermosphere can be adequately described in a logarithmic expansion that provides a sound basis for the application of perturbation theory. This expansion eliminates most of the important nonlinearities associated with density variations. On the basis of this expansion, the validity of perturbation theory can be extended to cover a large variety of atmospheric conditions in which the relative temperature amplitude is less than 0.5 and wind velocities are significantly less than the speed of sound.

Mayr, H. G.↗
DOE OSTI2021

Energetics of polymeric carbon monoxide

The transformation of carbon monoxide (CO) from a molecular liquid to a polymeric solid under isothermal compression at room temperature is investigated using first principles theory. We report structural and thermodynamic properties from ambient density up to 2.45 g/cc obtained using density functional theory molecular dynamics simulations, including hybrid exchange corrections. The theoretical results are compared with newly obtained polymeric CO samples, synthesized in a large volume press. The explosive performance of polymeric CO is predicted and discussed. Under most favorable assumptions, it is found to be comparable to trinitrotoluene.

25 ENERGY STORAGE↗
NASA NTRS1995

(abstract) Satellite Dynamics About Eros

The Near Earth Asteroid Rendezvous (NEAR) mission spacecraft will arrive at Asteroid 433 (Eros) in February 1999. Following an initial period of characterization, the science phase of the mission will commence, and unprecedented information concerning an asteroid's shape, mass, density, composition, and rotational dynamics will be sent to Earth for analysis. It will also mark the start of orbital operations about the most complex and irregular gravity field ever encountered in the history of space exploration. The severity of Eros' distortion from the usual spheroid bodies encountered in planetary exploration leads to fundamental differences in the orbital dynamics about it. Operations about Eros will also serve as an exciting test of orbital determination and prediction in an orbital environment which can be chaotic in some instances. General orbital dynamics about Eros are discussed. Some simple formulae are given for the secular motion of the node and argument of periapsis. Conditions for a satellite orbit to escape from Eros are discussed, and some simple results derived. Finally, the chaotic nature of certain orbits about Eros are discussed, and the consequences for orbit prediction are investigated.

Near↗
DOE OSTI2025

Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?

Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence in only a few femtoseconds, especially in larger and more flexible molecules. We, therefore, use ab initio semiclassical dynamics to study decoherence in a sequence of analogous organic molecules of increasing size and find, surprisingly, that extending the carbon skeleton in propynal analogs slows down decoherence and prolongs charge migration. To elucidate this observation, we decompose the overall decoherence into contributions from individual vibrational modes and show that: 1) The initial decay of electronic coherence is caused by high- and intermediate-frequency vibrations via momentum separation of nuclear wavepackets evolving on different electronic surfaces. 2) At later times, the coherence disappears completely due to the increasing position separation in the low-frequency modes. 3) In agreement with another study, we observe that only normal modes that preserve the symmetry of the molecule induce decoherence. All together, we justify the enhanced charge migration by a combination of increased hole-mixing and the disappearance of decoherence contributions from specific vibrational modes—CO stretching in butynal and various H rockings in pentynal.

Science & Technology - Other Topics↗
NASA NTRS1984

The Solar Wind at 20-30 AU

Pioneer 10 sampled the interplanetary plasma over the range 20 to 30 astronomical units, during the period 1979-1983. The median flow speed is about 400 km/s, and at 20 AU the median density, proton temperature and dynamic pressure are, respectively, 0.025 cm-3, 10(4) K, and 6x10-11 dyne cm-2. It is shown that the average solar wind flow speed does not vary significantly with increasing heliocentric distance, and the density falls off as R-2, as predicted by simple solar wind models. The day-to-day variations in solar wind parameters are smaller at larger distance. Very large shocks however, were detected beyond 25 AU. Comparison of Pioneer 10 and 11 observations at similar distances but different phases of the solar activity cycle shows that solar wind dynamic pressure varies over a wider range during epochs of high solar activity. The variation near 20 AU is likely to be smaller at Voyager 2 Uranus encounter than observed by Pioneer 10 in the 1979-80 period.

Barnes, A.↗
NASA NTRS1993

Dynamics of the atmospheres of the outer planets - Post-Voyager measurement objectives

Current knowledge about dynamics and thermal structure on the outer planets is reviewed with the aim of identifying important measurements which should be made in the post-Voyager era. The existence of jets and cloud bands is the puzzle that underlies all others. Discussion focuses on the particular case of Jupiter because documentation is most complete. Recent dynamical work has successfully reproduced much of the behavior of jets and spots with simple models that contain few parameters. It is argued that the gross dynamical parameters, such as density stratification and rotation rate, are the keys to their behaviors, rather than the particular specifics of radiative forcing, cloud distributions, thermodynamic transformations. Voyager data have shown that the jet systems decay with height in the region above the visible clouds. Therefore the highest priority must be given to establishing dynamical parameters that characterize levels within and beneath the clouds. These require determination of the deep structure of the jets, of the density stratification, and of the horizontal density contrasts. The deep regions are not easily accessible, and these measurements present challenging opportunities. Indirect inferences about the controlling processes may sometimes be possible by observing waves and other activity in the more easily accessible stratosphere, and some of these issues are also discussed.

Gierasch, Peter J.↗
DOE OSTI2025

Statistical inference of collision frequencies from x-ray Thomson scattering spectra

Thomson scattering spectra measure the response of plasma particles to incident radiation. In warm dense matter, which is opaque to visible light, x-ray Thomson scattering (XRTS) enables a detailed probe of the electron distribution and has been used as a diagnostic for electron temperature, density, and plasma ionization. In this work, we examine the sensitivities of inelastic XRTS signatures to modeling details, including the dynamic collision frequency and the electronic density of states. Applying verified Monte Carlo inversion methods to dynamic structure factors obtained from time-dependent density functional theory, we assess the utility of XRTS signals as a way to inform the dynamic collision frequency, especially its direct-current limit, which is directly related to the electrical conductivity.

Collision frequency↗
DOE OSTI2025

First principles free energy model with dynamic magnetism for δ -plutonium

We present an ab initio free energy model derived from a fully relativistic density functional theory (DFT) electronic structure with dynamic magnetism for δ -plutonium (face-centered cubic, fcc). The DFT model is extended with orbital-orbital interaction in a parameter free orbital polarization (OP) mechanism consistent with previous modeling of plutonium. Gibbs free energy is built from components associated with the temperature dependence of the electronic structure and the corresponding electronic entropy, lattice vibrations within an anharmonic lattice dynamics model, and dynamical fluctuations of the magnetization density, i.e. magnetic fluctuations. The fluctuation model consists of transverse and longitudinal modes driven by temperature induced excitations of the DFT + OP electronic structure. The ab initio model thus incorporates fluctuating states beyond the electronic ground state. Thanks to the dynamic magnetism, the theory predicts excellent thermodynamic properties and a Gibbs free energy in accord with CALPHAD and semi-empirical modeling developed from the thermodynamic observables. The magnetic fluctuations further explain anomalous behaviors of the thermal expansion in plutonium. Specifically, a thermal expansion for the δ -plutonium system turning from positive to negative at temperatures above room temperature, a tendency for gallium to reduce and remove the negative thermal expansion depending on composition, and a positive thermal expansion for the high temperature ϵ phase.

dynamic↗
NASA NTRS2017

Observations of Deep Ionospheric F-Region Density Depletions with FPMU Instrumentation and Their Relationship with the Global Dynamics of the June 22-23, 2015 Geomagnetic Storm

The magnetic storm that commenced on June 22, 2015 was one of the largest storms in the current solar cycle. During this event, ionospheric F-region density measurements from the Floating Potential Measurement Unit (FPMU) on board the International Space Station (ISS) show dramatic depletions in the post-sunset (nighttime) local time sector at equatorial latitudes starting in the main phase of the storm and persisting on several subsequent orbits into the next day. Putting these low-latitude measurements in context with the global dynamics of the storm, we will present results from simulations and observations in our efforts to better understand the effects of this storm on the different regions of the coupled ionosphere-magnetosphere. The consequences of the magnetospheric penetration electric field and their role in the occurrence of these equatorial spread F observations will be investigated through the results of the SAMI3-RCM numerical model, a coupled ionosphere-magnetosphere model with self-consistent large-scale electrodynamics. Specifically, we will investigate the transient signatures of the interplanetary magnetic field component, Bz, and its role in driving the global convection electric field and ionospheric density redistribution. Lastly, measurements from the AMPERE Birkeland currents, DMSP drift velocities and the particle flux dropouts observed from the Magnetospheric Multiscale Mission (MMS) will be correlated with the FPMU density depletions and each other. Together these observations and simulation results will be assembled to provide each region’s context to the global dynamics and time evolution of the storm.

Coffey, Victoria↗