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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Screening of resonant magnetic perturbation fields assuming various plasma flow models

A recently updated version of the MARS-F code [Y. Q. Liu et al., Phys. Plasmas 7, 3681 (2000); L. Li et al., Phys. Plasmas 25, 082512 (2018); and G. L. Xia et al., Nucl. Fusion 59, 126035 (2019)] is utilized to numerically investigate the plasma screening effect on the applied resonant magnetic perturbation (RMP) field, assuming various equilibrium flow models, including the toroidal flow, the parallel flow and their combinations, and poloidal and toroidal projections of the parallel flow. A parallel equilibrium flow with a uniform radial profile is found to have no effect on plasma screening of the RMP field. A sheared parallel flow, however, does change plasma screening. The poloidal projection of the parallel flow weakens plasma screening in the resistive-inertial regime. The effect on the favorable average curvature regime is found, however, to be non-monotonic. With the increasing flow speed, the poloidal projection first weakens Glasser-Green-Johnson (GGJ)-screening. Further increase in the flow speed results in enhanced GGJ-screening again. This non-monotonic behavior is related to the perturbed parallel shielding current, which appears also off the mode rational surface at fast flow due to additional resonances between the RMP perturbation and the sound wave continuum. These results indicate that flow induced plasma screening to the RMP field can have complicated characteristics, which, in turn, can have implications on the RMP field penetration into the plasma in experiments for controlling the edge localized modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Pressure, temperature, and orientation dependent thermal conductivity of pentaerythritol tetranitrate (PETN)

We use reverse non-equilibrium molecular dynamics to determine the thermal conductivity tensor, κ, of tetragonal pentaerythritol tetranitrate (PETN). The most stable form under standard ambient conditions (PETN I, with space group P4¯2 1 c) is considered in the temperature and pressure intervals 200–500 K and 0–8 GPa, which covers approximately the stability range for this polymorph. We compute κ along the [100] and [001] directions, which is enough to construct the full thermal conductivity tensor for a system with tetragonal symmetry. In addition, we also determine κ along the [010] direction and confirm that κ 100 ~ κ 010 , with less than 4% average absolute error between the two quantities. We observe an anisotropic response for κ, with κ 100 > κ 001 across the whole (T,P) interval, and 37% difference at 300 K, 0 GPa. Furthermore, we provide analytical functions to interpolate κ(P,T) within the fitting interval and serve as input for continuum-scale simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Semi-implicit continuum kinetic modeling of weakly collisional parallel transport in a magnetic mirror

We present implicit-explicit (IMEX) kinetic simulations of weakly collisional parallel plasma transport in magnetic mirror configurations using the continuum code COGENT. The numerical scheme employs a Jacobian-free Newton–Krylov method with algebraic multigrid preconditioning to overcome the severe time step limitations imposed by strong mirror forces in fully explicit schemes. Applied to parameters relevant to the Wisconsin HTS Axisymmetric Mirror experiment, the IMEX approach enables time steps up to 2.5×10 4 times larger than those permitted by explicit methods, resulting in a 2500× speedup in 1D–2V simulations of parallel transport with kinetic ions and Boltzmann electrons. Additionally, a reduced bounce-averaged model for a square mirror is implemented to support the computationally intensive fully kinetic simulations. The bounce-averaged formulation is used to evaluate the numerical convergence of the velocity-space discretization algorithms and to assess the role of the collision model by comparing simulations employing the nonlinear Fokker–Planck and the simplified Lenard–Bernstein–Dougherty collision operators.

Collision theories↗
NASA NTRS1993

Absorption heat pump for space applications

In the first part, the performance of the Absorption Heat Pump (AHP) with water-sulfuric acid and water-magnesium chloride as two new refrigerant-absorbent fluid pairs was investigated. A model was proposed for the analysis of the new working pairs in a heat pump system, subject to different temperature lifts. Computer codes were developed to calculate the Coefficient of Performance (COP) of the system with the thermodynamic properties of the working fluids obtained from the literature. The study shows the potential of water-sulfuric acid as a satisfactory replacement for water-lithium bromide in the targeted temperature range. The performance of the AHP using water-magnesium chloride as refrigerant-absorbent pair does not compare well with those obtained using water-lithium bromide. The second part concentrated on the design and testing of a simple ElectroHydrodynamic (EHD) Pump. A theoretical design model based on continuum electromechanics was analyzed to predict the performance characteristics of the EHD pump to circulate the fluid in the absorption heat pump. A numerical method of solving the governing equations was established to predict the velocity profile, pressure - flow rate relationship and efficiency of the pump. The predicted operational characteristics of the EHD pump is comparable to that of turbomachinery hardware; however, the overall efficiency of the electromagnetic pump is much lower. An experimental investigation to verify the numerical results was conducted. The pressure - flow rate performance characteristics and overall efficiency of the pump obtained experimentally agree well with the theoretical model.

Nguyen, Tuan↗
DOE OSTI2020

Computational predictions of porosities, pore size distributions, and conductivities of aerosol deposited particulate films

The structure and resulting physical properties of aerosol deposited particulate films are governed by the size distribution and morphology of the depositing particles as well as the physics governing particle deposition. While particulate film deposition processes are qualitatively understood, the link between particle characteristics and deposition physics to film properties has not been probed systematically. Here we apply a combination of Langevin dynamics deposition simulations, Monte Carlo pore size distribution calculations, and predictions of thermal conductivities to better establish such process parameter-film property relationships. Furthermore, we account for partial coalescence, polydispersity, and aggregate deposition. We establish that the deposition of polydisperse and aggregated particles leads to broadening of the pore size distribution function and an increase in the mode pore size. Via a non-continuum gas conductivity model, we show that aerosol deposited films can achieve porosities and thermal conductivities similar to conventional aerogels.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Weak shock compaction on granular salt

This study conducted integrated experiments and computational modeling to investigate the speeds of a developing shock within granular salt and analyzed the effect of various impact velocities up to 245 m/s. Experiments were conducted on table salt utilizing a novel setup with a considerable bore length for the sample, enabling visualization of a moving shock wave. Experimental analysis using particle image velocimetry enabled the characterization of shock velocity and particle velocity histories. Mesoscale simulations further enabled advanced analysis of the shock wave’s substructure. In simulations, the shock front’s precursor was shown to have a heterogeneous nature, which is usually modeled as uniform in continuum analyses. The presence of force chains results in a spread out of the shock precursor over a greater ramp distance. With increasing impact velocity, the shock front thickness reduces, and the precursor of the shock front becomes less heterogeneous. Furthermore, mesoscale modeling suggests the formation of force chains behind the shock front, even under the conditions of weak shock. This study presents novel mesoscale simulation results on salt corroborated with data from experiments, thereby characterizing the compaction front speeds in the weak shock regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1982

Molecular processes in comets

Potential energy curves for the two lowest 2 sigma- states of OH are computed at the configuration-interaction level using four different basis sets. Electronic transition dipole moments connecting the excited 1 2 sigma- and 2(D) 2 sigma- states with each other and with he ground X2pi state are presented as functions of internuclear distance. The theoretical absorption oscillator strengths for the D 2 sigma-(v prime=0) reverser to X 2pi (v prime prime=0) transition are in good agreement with the empirical value derived from astronomical measurements. The photodissociation cross sections for absorption rom the v prime prime=0,1, and levels of the ground state into the continuum of the 1 2 sigma- state are calculated, and the interstellar and cometary photodissociation rates are derived.

Dalgarno, A.↗
NASA NTRS1994

Particle kinetic simulation of high altitude hypervelocity flight

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration-dissociation recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

Boyd, Iain↗
NASA NTRS1994

Particle kinetic simulation of high altitude hypervelocity flight

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration - dissociation - recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

Boyd, Iain↗
NASA NTRS2000

Evidence for Supermassive Black Holes in Active Galactic Nuclei from Emission-Line Reverberation

Emission-line variability data for Seyfert 1 galaxies provide strong evidence for the existence of supermassive black holes in the nuclei of these galaxies and that the line-emitting gas is moving in the gravitational potential of that black hole. The time-delayed response of the emission lines to continuum variations is used to infer the size of the line-emitting region, which is then combined with measurements of the Doppler widths of the variable line components to estimate a virial mass. la the case of the best-studied galaxy, NGC 5548, various emission lines spanning an order of magnitude in distance from the central source show the expected V proportional to r(sup -l/2) correlation between distance and line width and are thus consistent with a single value for the mass. Two other Seyfert galaxies, NGC 7469 and 3C 390.3, show a similar relationship. We compute the ratio of luminosity to mass for these three objects and the narrow-line Seyfert I galaxy NGC 4051 and find that the gravitational force on the line-emitting gas is much stronger than radiation pressure. These results strongly support the paradigm of gravitationally bound broad emission line region clouds.

Peterson, Bradley M.↗
DOE OSTI2021

Spatial coupling of gyrokinetic simulations, a generalized scheme based on first-principles

In this paper, we present a scheme that spatially couples two gyrokinetic codes using first-principles. Coupled equations are presented and a necessary and sufficient condition for ensuring accuracy is derived. This new scheme couples both the field and the particle distribution function. The coupling of the distribution function is only performed once every few time-steps, using a five-dimensional (5D) grid to communicate the distribution function between the two codes. This 5D grid interface enables the coupling of different types of codes and models, such as particle and continuum codes, or delta-f and total-f models. Transferring information from the 5D grid to the marker particle weights is achieved using a new resampling technique. Demonstration of the coupling scheme is shown using two XGC gyrokinetic simulations for both the core and edge. We also apply the coupling scheme to two continuum simulations for a one-dimensional advection–diffusion problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Toward continuum gyrokinetic study of high-field mirrors

High-temperature superconducting (HTS) magnetic mirrors under development exploit strong fields with high mirror ratio to compress loss cones and enhance confinement and may offer cheaper, more compact fusion power plant candidates. This new class of devices could exhibit largely unexplored interchange and gradient-driven modes. Such instabilities, and methods to stabilize them, can be studied with gyrokinetics, given the strong magnetization and prevalence of kinetic effects. Our focus here is to (a) determine if oft-used gyrokinetic models for open field lines produce the electron-confining (Pastukhov) electrostatic potential and (b) examine and address challenges faced by gyrokinetic codes in studying HTS mirrors. Here, we show that a one-dimensional limit of said models self-consistently develops a potential qualitatively approaching the analytical Pastukhov level. Additionally, we describe the computational challenges of studying high mirror ratios with open field line gyrokinetic solvers and offer a force softening method to mitigate small time steps needed for time integration in colossal magnetic field gradients produced by HTS coils, providing a 19X speedup.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Anion–Cation–Anion Ion Triplet Characterization by Computation and Photoelectron Spectroscopy

Ion triplets of the chloride salts of two commonly used weakly coordinating cations are reported (i.e., Cl – ·NMe 4 + Cl – (1 – ) and Cl – ·PPh 4 + Cl – (2 – )). Negative ion photoelectron spectra at 20 K afford vertical and adiabatic detachment energies of 5.18 and 5.00 eV (1 – ) and 5.03 and 4.70 eV (2 – ), respectively. These results are well reproduced by coupled cluster calculations with single, double, and perturbative triple excitations (CCSD(T)) whereas M06-2X is systematically too small by ~0.3 eV (i.e., 7 kcal mol –1 ). The structures of both 1 – and 2 – have five or six C–H···Cl – interactions that stabilize these cluster anions by 32 (1 – ) and 27 (2 – ) kcal mol –1 as given by their chloride dissociation enthalpies. In conclusion, these values drop to 7.4 and 3.8 kcal mol –1 in dichloromethane based up conductor-like polarizable continuum model calculations and suggest that X – ·M + X – ion triplets with a weakly coordinating cation maybe the reactive form of salts under some conditions.

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

A comparative study of solute trapping in Fe-(33–45 at%) Cu alloys manufactured by laser directed energy deposition

The high cooling rates in laser directed energy deposition (DED-LB) of alloys lead to substantial amounts of solute trapping as solute atoms cannot diffuse away from the solid/liquid interface before it advances. In some concentrated alloys, this results in supersaturated solid phases that form nanoscale hierarchical microstructures when the solute atoms precipitate out during reheating from subsequent laser passes. We choose the Iron-Copper (Fe-Cu) binary alloy as model system as it is chemically homogeneous in the liquid phase and has negligible solid solubility at room temperature. Two alloys with nominal compositions in atomic (at.) %, Fe67Cu33 and Fe55Cu45, were manufactured using DED-LB. Scanning transmission electron microscopy (STEM), energy dispersive spectroscopy (EDS) and wavelength dispersive spectroscopy (WDS) were used to characterize the nanostructures and heterogeneous chemical compositions. A non-equilibrium solute partitioning model was used to compute the supersaturated chemistries of the constituent phases and validated with experimentally measured compositions. The measured phase compositions of the two alloys were very similar, at roughly 12 at.% Cu and 4 at.% Fe in the α(bcc)-Fe and ε(fcc)-Cu phases respectively, despite having different processing parameters and mechanical behavior. This indicates that the total thermal history, that depends on both the processing parameters and laser scan pattern, plays a stronger role on the final microstructure evolution than just the initial quantity of trapped solute. In addition, we find that current non-equilibrium solute partitioning models applied on the continuum scale fall short of predicting accurate quantitative phase compositions in concentrated alloys, although the qualitative trends are captured correctly.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Computational Nanomechanics of Carbon Nanotubes and Composites

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Srivastava, Deepak↗
NASA NTRS2006

Thermodynamic Analysis of Dual-Mode Scramjet Engine Operation and Performance

Recent analytical advances in understanding the performance continuum (the thermodynamic spectrum) for air-breathing engines based on fundamental second-law considerations have clarified scramjet and ramjet operation, performance, and characteristics. Second-law based analysis is extended specifically in this work to clarify and describe the performance characteristics for dual-mode scramjet operation in the mid-speed range of flight Mach 4 to 7. This is done by a fundamental investigation of the complex but predictable interplay between heat release and irreversibilities in such an engine; results demonstrate the flow and performance character of the dual mode regime and of dual mode transition behavior. Both analytical and computational (multi-dimensional CFD) studies of sample dual-mode flow-fields are performed in order to demonstrate the second-law capability and performance and operability issues. The impact of the dual-mode regime is found to be characterized by decreasing overall irreversibility with increasing heat release, within the operability limits of the system.

Riggins, David↗
DOE OSTI2025

Local conservation of energy in fully implicit PIC algorithms

We consider the issue of strict, fully discrete local energy conservation for a whole class of fully implicit local-charge- and global-energy-conserving particle-in-cell (PIC) algorithms. Earlier studies demonstrated these algorithms feature strict global energy conservation. However, whether a local energy conservation theorem exists (in which the local energy update is governed by a flux balance equation at every mesh cell) for these schemes is unclear. In this study, we show that a local energy conservation theorem indeed exists. We begin our analysis with the 1D electrostatic PIC model without orbit-averaging, and then generalize our conclusions to account for orbit averaging, multiple dimensions, and electromagnetic models (Darwin). In all cases, a temporally, spatially, and particle-discrete local energy conservation theorem is shown to exist, proving that these formulations (as originally proposed in the literature), in addition to being locally charge conserving and globally energy conserving, are strictly locally energy conserving as well. In contrast to earlier proofs of local conservation in the literature, which only considered continuum time, our result is valid for the fully implicit time-discrete version of all models considered, including important features such as orbit averaging. We demonstrate the local-energy-conservation property numerically with a paradigmatic numerical example.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

Scattering in the atmosphere of Venus. I - Line profiles and curves of growth for isotropic scattering

Line profiles and curves of growth were computed for both reflected and transmitted radiation for typical lines in CO2 bands (in the photographic infrared) which occur in the spectrum of Venus. In the model, the pressure variation with altitude was considered, and the base of the cloud deck was set at the 2 bar level. The temperature was held constant at 250 K, and a Voigt profile was used for the line shape. It was also assumed that the scale height of the cloud particles was equal to the scale height of the gas. The calculations were made for four values of the scattering optical thickness (0.1, 1.0, and 100) using a continuum single-scattering albedo of 0.9975 (which gives a Bond albedo of 0.896 for a scattering optical thickness of 100, the value observed for Venus at these wavelengths). Curves of growth are also presented for reflected radiation which has been averaged over the visible disk for three values of the Venus phase angle (0, 86, and 166 deg).

Young, L. D. G.↗