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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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Flexibility where possible, and structure where necessary. Consider the needs of national security, safe airspace operations, economic opportunities, and emerging technologies. Risk-based approach based on population density, assets on the ground, density of operations, etc. Digital, virtual, dynamic, and as needed UTM services to manage operations.
Flexibility where possible, and structure where necessary. Consider the needs of national security, safe airspace operations, economic opportunities, and emerging technologies. Risk-based approach based on population density, assets on the ground, density of operations, etc. Digital, virtual, dynamic, and as needed UTM services to manage operations.
An overview of aerodynamic models for the Low Density Supersonic Decelerator (LDSD) Supersonic Flight Dynamics Test (SFDT) campaign test vehicle is presented, with comparisons to reconstructed flight data and discussion of model updates. The SFDT campaign objective is to test Supersonic Inflatable Aerodynamic Decelerator (SIAD) and large supersonic parachute technologies at high altitude Earth conditions relevant to entry, descent, and landing (EDL) at Mars. Nominal SIAD test conditions are attained by lifting a test vehicle (TV) to 36 km altitude with a helium balloon, then accelerating the TV to Mach 4 and 53 km altitude with a solid rocket motor. Test flights conducted in June of 2014 (SFDT-1) and 2015 (SFDT-2) each successfully delivered a 6 meter diameter decelerator (SIAD-R) to test conditions and several seconds of flight, and were successful in demonstrating the SFDT flight system concept and SIAD-R technology. Aerodynamic models and uncertainties developed for the SFDT campaign are presented, including the methods used to generate them and their implementation within an aerodynamic database (ADB) routine for flight simulations. Pre- and post-flight aerodynamic models are compared against reconstructed flight data and model changes based upon knowledge gained from the flights are discussed. The pre-flight powered phase model is shown to have a significant contribution to off-nominal SFDT trajectory lofting, while coast and SIAD phase models behaved much as predicted.
Flexibility where possible, and structure where necessary. Consider the needs of national security, safe airspace operations, economic opportunities, and emerging technologies. Risk-based approach based on population density, assets on the ground, density of operations, etc. Digital, virtual, dynamic, and as needed UTM services to manage operations.
Commercialization of lithium-air batteries faces many challenges, such as electrolyte decomposition, short cycle life, low energy and power density, etc. However, commercialization of Li-O2 batteries for aeronautics is much more challenging due to additional safety constraints on cyclability and performance (high specific power and specific energy). For this presentation, we will discuss inter-related aspects of physics-based modeling of a pack: cell and battery model calibration. In addition, we will evaluate and present optimal battery designs for high discharge current density, high discharge time, and low battery mass using simulation-based optimization.The Finite Element Model (FEM) used to simulate a Li-O2 cell is based on the work of Bevara [1]. The different aspects of the model are based on: porous electrode theory and concentrated electrolyte theory; quantum tunneling model for the resistance of conformal layer of discharge product (Li2O2) [1]; Butler-Volmer kinetics for electrochemical reaction; Fick's diffusion for oxygen transport; and an oxygen dissolution model is applied at the air/electrolyte interface [2]. The electrolyte properties such as ion conductivity, ion diffusion, oxygen diffusion, and mass density of the electrolyte were taken from Molecular Dynamics (MD) simulations [3]; while the other model parameters, which includes mass of cell components, were calibrated to match experiments at high discharge current densities. The cell mass includes the anode, cathode, separator, electrolyte, and other components (such as current collector). This calibrated model is used to perform parametric studies on cathode thickness, porosity, tortuosity, carbon particle size, electrolyte transport and material properties, partial pressure of oxygen, discharge time, and discharge current density to study optimal designs for high specific power and energy. References:1. Bevara, V. & Andrei, P. (2014), J. Electrochem. Soc. 161 (14), A2068-A2079.2.Mehta, M. & Andrei, P. (2015), J. Power Sources. 286, 299-308.3.Liyana-Arachchi, T.; Haskins, J.; Burke, C.; Diederichsen, K.; McCloskey, B.; & Lawson, J. (2018), J. Phys. Chem. B. 122 (36), 8548 - 8559.4.Choi, W.; Kikumoto, H.; Choudhary, R. & Ooka, R. (2018), Applied Energy, 209, 306-321.
CO2 is one of the major combustion products that, once released into the air, can contribute to global climate change. Solid sorbents have been reported as promising candidates for CO2 sorbent applications due to their high CO2 absorption capacities at moderate working temperatures. By combining thermodynamic database mining with first-principles density functional theory and phonon lattice dynamics calculations, the National Energy Technology Laboratory has proposed and validated a theoretical screening methodology to identify the most promising CO2 sorbent candidates from a vast array of possible solid materials. The advantage of this method is that it identifies the thermodynamic properties of the CO2 capture reaction as a function of temperature and gas pressure without any experimental input beyond crystallographic structural information of the solid phases involved. The calculated thermodynamic properties of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. The selected CO2 sorbent candidates were further considered for experimental validations. In this presentation, the results of M2O/Al2O3 (M=Li, Na, K) mixtures (MAlO2 and M5AlO4) capturing CO2 will be demonstrated in detail.
We examine the intrinsic physical-chemical properties of the conjugated ladder-type polymer poly(benzimidazobenzophenanthroline) (BBL) in response to electron transfer. We aim at explaining the origin of the anti-ambipolar behavior behind the observed BBL nonlinear response associated with specific device architectures. To elucidate this point, we use theory and computation based on first principles, including density functional theory optimizations, ab initio molecular dynamics, time-dependent DFT, and Marcus-theory analysis. Our results reveal that this redox response is not simply monotonic but follows an alternating odd/even pattern in which gap narrowing and reopening occur sequentially before near-gapless behavior emerges at high charging. Converging theoretical evidence in this work demonstrates that bell shaped conductivity in BBL originates in its fundamental electronic structure and supramolecular organization.
Simulations and diagnostics of high-energy-density plasmas and warm dense matter rely on models of material response properties, both static and dynamic (frequency-dependent). Here, in this work, we systematically investigate variations in dynamic electron–ion collision frequencies ν(ω) in warm dense matter using data from a self-consistent-field average-atom model. We show that including the full quantum density of states, strong collisions, and inelastic collisions lead to significant changes in ν(ω). These changes result in red shifts and broadening of the plasmon peak in the dynamic structure factor, an effect observable in x-ray Thomson scattering spectra, and modify stopping powers around the Bragg peak. These changes improve the agreement of computationally efficient average-atom models with first-principles time-dependent density functional theory in warm dense aluminum, carbon, and deuterium.
Here, in this work, we provide a nuanced view of electron correlation in the context of transition metal complexes, reconciling computational characterization via spin and spatial symmetry breaking in single-reference methods with qualitative concepts from ligand-field and molecular orbital theories. These insights provide the tools to reliably diagnose the multi-reference character, and our analysis reveals that while strong (i.e., static) correlation can be found in linear molecules (e.g., diatomics) and weakly bound and antiferromagnetically coupled (monometal-noninnocent ligand or multi-metal) complexes, it is rarely found in the ground-states of mono-transition-metal complexes. This leads to a picture of static correlation that is no more complex for transition metals than it is, e.g., for organic biradicaloids. In contrast, the ability of organometallic species to form more complex interactions, involving both ligand-to-metal σ-donation and metal-to-ligand π-backdonation, places a larger burden on a theory's treatment of dynamic correlation. We hypothesize that chemical bonds in which inter-electron pair correlation is non-negligible cannot be adequately described by theories using MP2 correlation energies and indeed find large errors vs experiment for carbonyl-dissociation energies from double-hybrid density functionals. A theory's description of dynamic correlation (and to a less important extent, delocalization error), which affects relative spin-state energetics and thus spin symmetry breaking, is found to govern the efficacy of its use to diagnose static correlation.
To date, none of the ab-initio molecular dynamics simulations of polystyrene, often used as an ablator material in inertial confinement fusion targets, with the standard ground-state exchange-correlation (XC) functional in density-functional theory can satisfactorily agree with experiments in terms of reflectivity measurements. Here, we use recently developed thermal strongly constrained and appropriately normed Laplacian dependent meta-generalized gradient approximation XC density functional (T-SCAN-L) and thermal hybrid XC density functional (KDT0) to show that the inclusion of thermal and inhomogeneity effects is crucial for accurate prediction of structural evolution and corresponding insulator-metal transition (IMT) during shock compression. Optical reflectivity calculated as an indicator of IMT is in perfect accord with experimental data.
We propose an accurate clustering algorithm suitable for the varied and multidimensional data sets that correspond to temporal snapshots from on-the-fly nonadiabatic trajectory-based simulations of photoexcited dynamics. The algorithm approximates the underlying probability density function using variable kernel density estimation, with local maxima corresponding to cluster centers. Each data point is then assigned to one of the maxima by employing a maximization procedure. Finally, clusters artificially separated by minor fluctuations in the probability density are merged. The algorithm does not require parameter tuning, which ensures flexibility and reduces the risk of bias. It is tested on several synthetic data sets, where it consistently outperforms conventional clustering algorithms. As a final example, the algorithm is applied to the excited dynamics of the norbornadiene ⇌ quadricyclane (C 7 H 8 ) molecular photoswitch, demonstrating how distinct reaction pathways can be identified.
A theory of the broadening of He I lines with forbidden components is developed. The theory takes into account the effects of dynamic ion broadening and is valid at low densities where the forbidden line is reasonably well isolated. Good agreement with experiment and with calculations by Lee (1972) was obtained when the theory was applied at a wavelength of 4471 A. Tables of these data are given and are extended into the line wings beyond the extent of previous tabulations. Reasons for agreement with Lee data are discussed in detail. The density level above which the static ion theory is adequate is defined. A simple numerical profile of allowed lines is also obtained, taking into account dynamic ion effects.
Oscillations of conductance observed in strong magnetic fields are a striking manifestation of the quantum dynamics of charge carriers in solids. The large charge carrier density in typical metals sets the scale of oscillations in both electrical and thermal conductivity, which characterize the Fermi surface. In semimetals, thermal transport at low-charge carrier density is expected to be phonon dominated, yet several experiments observe giant quantum oscillations in thermal transport. This raises the question of whether there is an overarching mechanism leading to sizable oscillations that survives in phonon-dominated semimetals. In this work, we show that such a mechanism exists. It relies on the peculiar phase-space allowed for phonon scattering by electrons when only a few Landau levels are filled. Our measurements on the Dirac semimetal ZrTe 5 support this counterintuitive mechanism through observation of pronounced thermal quantum oscillations, since they occur in similar magnitude and phase in directions parallel and transverse to the magnetic field. Our phase-space argument applies to all low-density semimetals, topological or not, including graphene and bismuth. Our work illustrates that phonon absorption can be leveraged to reveal degrees of freedom through their imprint on longitudinal thermal transport.
The cold ion density in the plasma trough region is an important fundamental parameter in the currently proposed mechanisms to describe magnetospheric dynamics. Direct in situ measurements of the cold ion density are generally difficult owing to uncertainties in vehicle potentials and ion temperatures. It is shown that the light ion mass spectrometer from Ogo 5 was very successful in acquiring these data and that vehicle potentials appear not to have been a prohibitive factor. The cold ion plasma trough data show a great deal of variability, indicating a strong dependence on the state of the convection electric field; consequently, average values of cold ion densities in the plasma trough may be significantly different from the actual time-dependent values. The local time plot of plasma trough densities at L = 7 for data acquired over a 1-year period shows the anticipated increase in cold ion density during the daytime and the expected decrease in cold ion density during dusk and early nighttime.
Two tests of undensified Space Shuttle thermal protection tiles under combined static and dynamic loads were conducted. The tiles had a density of approximately 144 Kg/cum (LI900 tiles) and were mounted on a strain isolation pad which was 0.41 cm (.160 inch) thick. A combined static and dynamic mission stress histogram representative of the W-3 area of the wing of the orbiter vehicle was applied. The stress histogram was provided by the space shuttle project. Results presented include: tabulation of measured peak and root-mean-square (RMS) accelerations in both compression and tension; peak SIP stress in compression and tension, peak and RMS amplitude response ratios; lateral to vertical response ratios; response time histories; peak stress distributions (histograms), and SIP extension measured both with and without static tension at various mission times.
For orbital-free ab initio molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free energy. This is achieved by systematic finite-temperature extension of our recent LKT ground state non-interacting kinetic energy GGA functional (Phys. Rev. B 98, 041111(R) (2018)). We test the performance of the new functional first via static lattice calculations on crystalline aluminum and silicon. Then we compare deuterium equation of state results against both path-integral Monte Carlo and conventional (orbital-dependent) Kohn-Sham results. The new functional, denoted LKTF, outperforms the previous best semi-local free energy functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)), and provides modestly faster simulations. Finally, we discuss subtleties of identification of kinetic and entropic contributions to non-interacting free-energy functionals obtained by extension from ground state orbital-free kinetic energy functionals.
Electric-field-spectum measurements from the plasma-wave instrument on the Dynamics Explorer 1 spacecraft are used to study the local electron density at high altitudes in the northern polar-cap region. The electron density is determined from the upper cutoff of whistler-mode radiation at the electron plasma frequency. Median density values over the polar cap at L greater than 10 are found to vary from 35.2 + or - 8.5 cu cm at 2.1 earth radii to 0.99 + or - 0.51 cu cm at 4.66 earth radii. The steady-state radial-outflow model is examined for consistency with the observed density profile. A power-law fit to the radial variation of the electron density yields an exponent of - 3.85 + or - 0.32, which for the radial-outflow model implies a flow velocity increasing nearly linearly with incresing radial distance. Comparison of the observed electron densities with theoretical polar-wind densities yields consistent results up to 2.8 earth radii. A comparison of the observed electron densities with low-altitude density profiles from the Alouette II and ISIS 1 spacecraft illustrates transitions in the slope of the profile at 1.16 earth radii and between 1.55 and 2.0 earth radii. The changes in the density profile suggest that changes occur in the basic radial-transport processes at these altitudes.
A basic result in estimation theory is that the minimum variance estimate of the dynamical state, given the observations, is the conditional mean estimate. This result holds independently of the specifics of any dynamical or observation nonlinearity or stochasticity, requiring only that the probability density function of the state, conditioned on the observations, has two moments. For nonlinear dynamics that conserve a total energy, this general result implies the principle of energetic consistency: if the dynamical variables are taken to be the natural energy variables, then the sum of the total energy of the conditional mean and the trace of the conditional covariance matrix (the total variance) is constant between observations. Ensemble Kalman filtering methods are designed to approximate the evolution of the conditional mean and covariance matrix. For them the principle of energetic consistency holds independently of ensemble size, even with covariance localization. However, full Kalman filter experiments with advection dynamics have shown that a small amount of numerical dissipation can cause a large, state-dependent loss of total variance, to the detriment of filter performance. The principle of energetic consistency offers a simple way to test whether this spurious loss of variance limits ensemble filter performance in full-blown applications. The classical second-moment closure (third-moment discard) equations also satisfy the principle of energetic consistency, independently of the rank of the conditional covariance matrix. Low-rank approximation of these equations offers an energetically consistent, computationally viable alternative to ensemble filtering. Current formulations of long-window, weak-constraint, four-dimensional variational methods are designed to approximate the conditional mode rather than the conditional mean. Thus they neglect the nonlinear bias term in the second-moment closure equation for the conditional mean. The principle of energetic consistency implies that, to precisely the extent that growing modes are important in data assimilation, this term is also important.