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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Lithospheric thinning associated with rifting in East Africa

The rate of ascent of the thermal perturbation of eruptive rock types in the Kenya Dome region can be calculated for depths of origin ranging from greater than 170 km to the lower crust (25-30 km) as combined with dated occurrences. An equation is derived and solved iteratively for ascent velocity at 10 km depth intervals from 150-30 km, assuming a thermal diffusivity of 1 sq mm/sec. For radii of 50 and 100 km and constant gradient increases within the range 55-60 C/km over the lithosphere-asthenosphere boundary (LAB) ascent depth range, the calculated rate of upwelling corresponds well with the results of a simple thermal model of lithospheric thinning. A 1 C/km change in gradient results approximately in a 0.55 Myr change in ascent time from 150 to 30 km, due to the increasing differential between the geotherm and the solidus with decreasing depths and the increasing rate of heat loss to the surface. It is suggested by the temporal-spatial-compositional relations of eruptives in the Kenya Dome region that there is a shallowing of magma source regions with time, implying encroachment of a thermal anomaly.

Wendlandt, R. F.↗
NASA NTRS2007

Three-Dimensional Navier-Stokes Calculations Using the Modified Space-Time CESE Method

The space-time conservation element solution element (CESE) method is modified to address the robustness issues of high-aspect-ratio, viscous, near-wall meshes. In this new approach, the dependent variable gradients are evaluated using element edges and the corresponding neighboring solution elements while keeping the original flux integration procedure intact. As such, the excellent flux conservation property is retained and the new edge-based gradients evaluation significantly improves the robustness for high-aspect ratio meshes frequently encountered in three-dimensional, Navier-Stokes calculations. The order of accuracy of the proposed method is demonstrated for oblique acoustic wave propagation, shock-wave interaction, and hypersonic flows over a blunt body. The confirmed second-order convergence along with the enhanced robustness in handling hypersonic blunt body flow calculations makes the proposed approach a very competitive CFD framework for 3D Navier-Stokes simulations.

Chang, Chau-lyan↗
NASA NTRS1982

A minimal residual method for transonic potential flows

For transonic flow calculations, a combination of the successive line over-relaxation (SLOR) and the preconditioned conjugate gradient (CG) method has been suggested by Wong and Hafez (1981). This paper studies the method of minimal residual (MR) which avoids a combined iteration. This method is closely related to the CG method, may be regarded as a first-order gradient method, and is applicable to symmetric and nonsymmetric matrices. The problem is formulated as a nonlinear mixed elliptic-hyperbolic partial differential equation which includes an artificial viscosity and a switching function which is zero in subsonic regions and nonzero in supersonic regions. Alternatives to the SLOR method which provide faster convergence rates are introduced. The preconditioned MR algorithm is developed, and transonic potential flows around NACA 0012 airfoil are calculated for different Mach numbers and angles of attack. Preliminary results are presented, demonstrating that the MR algorithm requires no parameter estimation and rapidly converges for subsonic flows.

Wong, Y. S.↗
NASA NTRS2004

Note on the Effect of Horizontal Gradients for Nadir-Viewing Microwave and Infrared Sounders

Passive microwave and infrared nadir sounders such as the Advanced Microwave Sounding Unit A (AMSU-A) and the Atmospheric InfraRed Sounder (AIRS), both flying on NASA s EOS Aqua satellite, provide information about vertical temperature and humidity structure that is used in data assimilation systems for numerical weather prediction and climate applications. These instruments scan cross track so that at the satellite swath edges, the satellite zenith angles can reach approx. 60 deg. The emission path through the atmosphere as observed by the satellite is therefore slanted with respect to the satellite footprint s zenith. Although radiative transfer codes currently in use at operational centers use the appropriate satellite zenith angle to compute brightness temperature, the input atmospheric fields are those from the vertical profile above the center of the satellite footprint. If horizontal gradients are present in the atmospheric fields, the use of a vertical atmospheric profile may produce an error. This note attempts to quantify the effects of horizontal gradients on AIRS and AMSU-A channels by computing brightness temperatures with accurate slanted atmospheric profiles. We use slanted temperature, water vapor, and ozone fields from data assimilation systems. We compare the calculated slanted and vertical brightness temperatures with AIRS and AMSU-A observations. We show that the effects of horizontal gradients on these sounders are generally small and below instrument noise. However, there are cases where the effects are greater than the instrument noise and may produce erroneous increments in an assimilation system. The majority of the affected channels have weighting functions that peak in the upper troposphere (water vapor sensitive channels) and above (temperature sensitive channels) and are unlikely t o significantly impact tropospheric numerical weather prediction. However, the errors could be significant for other applications such as stratospheric analysis. Gradients in ozone and tropospheric temperature appear to be well captured by the analyses. In contrast, gradients in upper stratospheric and mesospheric temperature as well as upper tropospheric humidity are less well captured. This is likely due in part to a lack of data to specify these fields accurately in the analyses. Advanced new sounders, like AIRS, may help to better specify these fields in the future.

Joiner, J.↗
DOE OSTI2014

Thermodiffusion in concentrated ferrofluids: Experimental and numerical results on magnetic thermodiffusion

Ferrofluids consist of magnetic nanoparticles dispersed in a carrier liquid. Their strong thermodiffusive behaviour, characterised by the Soret coefficient, coupled with the dependency of the fluid's parameters on magnetic fields is dealt with in this work. It is known from former experimental investigations on the one hand that the Soret coefficient itself is magnetic field dependent and on the other hand that the accuracy of the coefficient's experimental determination highly depends on the volume concentration of the fluid. The thermally driven separation of particles and carrier liquid is carried out with a concentrated ferrofluid (φ = 0.087) in a horizontal thermodiffusion cell and is compared to equally detected former measurement data. The temperature gradient (1 K/mm) is applied perpendicular to the separation layer. The magnetic field is either applied parallel or perpendicular to the temperature difference. For three different magnetic field strengths (40 kA/m, 100 kA/m, 320 kA/m) the diffusive separation is detected. It reveals a sign change of the Soret coefficient with rising field strength for both field directions which stands for a change in the direction of motion of the particles. This behaviour contradicts former experimental results with a dilute magnetic fluid, in which a change in the coefficient's sign could only be detected for the parallel setup. An anisotropic behaviour in the current data is measured referring to the intensity of the separation being more intense in the perpendicular position of the magnetic field: S{sub T‖} = −0.152 K{sup −1} and S{sub T⊥} = −0.257 K{sup −1} at H = 320 kA/m. The ferrofluiddynamics-theory (FFD-theory) describes the thermodiffusive processes thermodynamically and a numerical simulation of the fluid's separation depending on the two transport parameters ξ{sub ‖} and ξ{sub ⊥} used within the FFD-theory can be implemented. In the case of a parallel aligned magnetic field, the parameter can be determined to ξ{sub ‖} = (2.8; 9.1; 11.2) × 10{sup −11} · D{sub ‖} kg/(A{sup 2}m) for the different field strengths and in dependence on the magnetic diffusion coefficient D{sub ‖}. An adequate fit in the perpendicular case is not possible, by ξ{sub ⊥} = 1 × 10{sup −17} kg/(Am{sup 2}) a rather good agreement between numerical and experimental data can be found for a field strength of 40 kA/m, a change in the coefficient's sign in the perpendicular setup is not numerically determinable via this theory. The FFD-theory is only partly applicable to calculate the concentration profile in concentrated magnetic fluids established due to a temperature gradient and magnetic field applied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Geochemistry Sampling for Traditional and Multicomponent Equilibrium Geothermometry in Southeast Idaho

The Eastern Snake River Plain (ESRP) is an area of high regional heat flux due the movement of the North American Plate over the Yellowstone Hotspot beginning ca.16 Ma. Temperature gradients between 45-60 °C/km (up to double the global average) have been calculated from deep wells that penetrate the upper aquifer system (Blackwell 1989). Despite the high geothermal potential, thermal signatures from hot springs and wells are effectively masked by the rapid flow of cold groundwater through the highly permeable basalts of the Eastern Snake River Plain aquifer (ESRPA) (up to 500+ m thick). This preliminary study is part of an effort to more accurately predict temperatures of the ESRP deep thermal reservoir while accounting for the effects of the prolific cold water aquifer system above. This study combines the use of traditional geothermometry, mixing models, and a multicomponent equilibrium geothermometry (MEG) tool to investigate the geothermal potential of the ESRP. In March, 2014, a collaborative team including members of the University of Idaho, the Idaho National Laboratory, and the Lawrence Berkeley National Laboratory collected 14 thermal water samples from and adjacent to the Eastern Snake River Plain. The preliminary results of chemical analyses and geothermometry applied to these samples are presented herein.

15 GEOTHERMAL ENERGY↗
NASA NTRS1985

Coupled low-energy - ring current plasma diffusion in the Jovian magnetosphere

The outwardly diffusing Iogenic plasma and the simultaneously inwardly diffusing ring current plasma in the Jovian magnetosphere are described using a coupled diffusion model which incorporates the effects of the pressure gradient of the ring current into the cross-L diffusion coefficient. The coupled diffusion coefficient is derived by calculating the total energy available to drive the diffusion process. The condition is imposed that the diffusion coefficient takes on a local minimum value at some point in the region L = 7-8, at which point the gradient of the Io plasma density is specified as ramp value given by Siscoe et al. (1981). The hypothesis that the pressure gradient of the ring current causes the diminution of radial plasma transport is tested, and solution profiles for the Iogenic and ring current plasma densities are obtained which imply that the Io plasma ramp is caused by a high-density, low-energy component of the ring current hitherto unobserved directly.

Summers, D.↗
DOE OSTI2022

FLOW Estimation and Rose Superposition (FLOWERS): an integral approach to engineering wake models

Abstract. Annual energy production (AEP) is often the objective function in wind plant layout optimization studies. The conventional method to compute AEP for a wind farm is to first evaluate power production for each discrete wind direction and speed using either computational fluid dynamics simulations or engineering wake models. The AEP is then calculated by weighted-averaging (based on the wind rose at the wind farm site) the power produced across all wind directions and speeds. We propose a novel formulation for time-averaged wake velocity that incorporates an analytical integral of a wake deficit model across every wind direction. This approach computes the average flow field more efficiently, and layout optimization is an obvious application to exploit this benefit. The clear advantage of this new approach is that the layout optimization produces solutions with comparable AEP performance yet is completed 2 orders of magnitude faster. The analytical integral and the use of a Fourier expansion to express the wind speed and wind direction frequency create a relatively smooth solution space for the gradient-based optimizer to excel in comparison to the existing weighted-averaging power calculation.

17 WIND ENERGY↗
NASA NTRS1999

The Role of Velocity Redistribution in Enhancing the Intensity of the He II 304 A Line in the Quiet Sun Spectrum

We present observational evidence of the effect of small scale ("microturbulent") velocities in enhancing the intensity of the He II lambda304 line with respect to other transition region emission lines, a process we call "velocity redistribution". We first show results from the 1991 and 1993 flights of SERTS (Solar EUV Rocket Telescope and Spectrograph). The spectral resolution of the SERTS instrument was sufficient to infer that, at the spatial resolution of 5", the line profile is nearly gaussian both in the quiet Sun and in active regions. We were then able to determine, for the quiet Sun, a lower limit for the amplitude of non-thermal motions in the region of formation of the 304 A line of the order of 10 km/s. We estimated that, in the presence of the steep temperature gradients of the solar Transition Region (TR), velocities of this magnitude can significantly enhance the intensity of that line, thus at least helping to bridge the gap between calculated and observed values. We also estimated the functional dependence of such an enhancement on the relevant parameters (non-thermal velocities, temperature gradient, and pressure). We then present results from a coordinated campaign, using SOHO/CDS and H-alpha spectroheliograms from Coimbra Observatory, aimed at determining the relationship between regions of enhanced helium emission and chromospheric velocity fields and transition region emission in the quiescent atmosphere. Using these data, we examined the behavior of the He II lambda304 line in the quiet Sun supergranular network and compared it with other TR lines, in particular with O III lambda600. We also examined the association of 304 A emission with the so-called "coarse dark mottle", chromospheric structures seen in H-alpha red wing images and associated with spicules. We found that all these observations are consistent with the velocity redistribution picture.

Andretta, Vincenzo↗
DOE OSTI2024

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Here, the accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses a challenge to the computation and use of forces and Hessians, which are typically required in algorithms for minimum-energy pathway (MEP) and transition state (TS) identification, such as the nudged elastic band (NEB) algorithm and its climbing image formulation. Here, we present strategies that utilize the surrogate Hessian line-search method, previously developed for QMC structural optimization, to efficiently identify MEP and TS structures without requiring force calculations at the level of the stochastic electronic structure theory. By modifying the surrogate Hessian algorithm to operate in path-orthogonal subspaces and at saddle points, we show that it is possible to identify MEPs and TSs by using a force-free QMC approach. We demonstrate these strategies via two examples, the inversion of the ammonia (NH 3 ) molecule and the nucleophilic substitution (S N 2) reaction F – + CH 3 F → FCH 3 + F – . We validate our results using Density Functional Theory (DFT)- and Coupled Cluster (CCSD, CCSD(T))-based NEB calculations. We then introduce a hybrid DFT-QMC approach to compute thermodynamic and kinetic quantities, free energy differences, rate constants, and equilibrium constants that incorporates stochastically optimized structures and their energies, and show that this scheme improves upon DFT accuracy. Our methods generalize straightforwardly to other systems and other high-accuracy theories that similarly face challenges computing energy gradients, paving the way for highly accurate PES mapping, transition state determination, and thermodynamic and kinetic calculations at significantly reduced computational expense.

Iyer, Gopal R.↗
DOE OSTI2018

Topological phase transition in LaAs under pressure

Using density functional theory (DFT) calculations with the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06), we study the effects of hydrostatic pressure on the electronic properties of LaAs. We focus on the band crossing near the X point that can make LaAs a topological semimetal, discussing results of both DFT within the generalized gradient approximation (GGA) and the HSE06 hybrid functional. We find that in DFT-GGA, under the calculated equilibrium lattice parameter, LaAs displays a crossing between the highest As p band and the lowest La d band near the X point due to the overestimated p–d band overlap. Such crossing does not occur when the band overlap is corrected in the HSE06 calculation. However, we find that the p–d crossing can be induced in LaAs under hydrostatic pressure, showing a topological phase transition at ~7GPa. Furthermore, the rocksalt crystal structure of LaAs is predicted to be stable under applied pressure up to 20 GPa, in good agreement with experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation

The time-dependent density functional theory (TDDFT) has become the most popular method to calculate the electronic excitation energies, describe the excited-state properties, and perform the excited-state geometric optimization of medium and large-size molecules due to the implementation of analytic excited-state energy gradient and Hessian in many electronic structure software packages. To describe the molecules in condensed phase, one usually adopts the computationally efficient hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) models. Here, we extend our previous work on the energy gradient of TDDFT/MM excited state to account for the mutual polarization effects between QM and MM regions, which is believed to hold a crucial position in the potential energy surface of molecular systems when the photoexcitation-induced charge rearrangement in the QM region is drastic. The implementation of a simple polarizable TDDFT/MM (TDDFT/MMpol) model in Q-Chem/CHARMM interface with both the linear response and the state-specific features has been realized. Several benchmark tests and preliminary applications are exhibited to confirm our implementation and assess the effects of different treatment of environmental polarization on the excited-state properties, and the efficiency of parallel implementation is demonstrated as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

The thermal history of the Manicouagan impact melt sheet, Quebec

Calculations for the heat transfer between superheated silicate melt and evenly dispersed 1-mm cold clasts indicate that most of the thermal gradients are smoothed out in 100 s and that the rate of equilibrium is sufficiently high so that clasts whose dissolution in the melt is slow may be preserved. The calculations also show the extent to which cold debris and clasts are melted. Calculations for cooling of the 200-m-thick melt sheet at Manicouagan suggest that complete crystallization takes 35 years at 10 m from the edge and 1600 years at the center.

Onorato, P. I. K.↗
DOE OSTI2019

Theory of the spatial transfer of interface-nucleated changes of dynamical constraints and its consequences in glass-forming films

We formulate a new theory for how caging constraints in glass-forming liquids at a surface or interface are modified and then spatially transferred, in a layer-by-layer bootstrapped manner, into the film interior in the context of the dynamic free energy concept of the Nonlinear Langevin Equation (NLE) theory approach. The dynamic free energy at any mean location (cage center) involves contributions from two adjacent layers where confining forces are not the same. At the most fundamental level of the theory, the caging component of the dynamic free energy varies essentially exponentially with distance from the interface, saturating deep enough into the film with a correlation length of modest size and weak sensitivity to the thermodynamic state. This imparts a roughly exponential spatial variation of all the key features of the dynamic free energy required to compute gradients of dynamical quantities including the localization length, jump distance, cage barrier, collective elastic barrier, and alpha relaxation time. The spatial gradients are entirely of dynamical, not structural or thermodynamic, origin. The theory is implemented for the hard sphere fluid and diverse interfaces which can be a vapor, a rough pinned particle solid, a vibrating (softened) pinned particle solid, or a smooth hard wall. Their basic description at the level of the spatially heterogeneous dynamic free energy is identical, with the crucial difference arising from the first layer where dynamical constraints can be weakened, softened, or hardly changed depending on the specific interface. Numerical calculations establish the spatial dependence and fluid volume fraction sensitivity of the key dynamical property gradients for five different model interfaces. A comparison of the theoretical predictions for the dynamic localization length and glassy modulus with simulations and experiments for systems with a vapor interface reveals good agreement. Finally, the present advance sets the stage for using the Elastically Collective NLE theory to make quantitative predictions for the alpha relaxation time gradient, decoupling phenomena, T g gradient, and many film-averaged properties of both model and experimental (colloids, molecules, and polymers) systems with diverse interfaces and chemical makeup.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Atomistic simulation of laser-pulse surface modification: Predictions of models with various length and time scales

In this work, the femtosecond laser pulse modification of surface is studied for aluminium (Al) and gold (Au) by use of two-temperature atomistic simulation. The results are obtained for various atomistic models with different scales: from pseudo-one-dimensional to full-scale three-dimensional simulation. The surface modification after laser irradiation can be caused by ablation and melting. For low energy laser pulses, the nanoscale ripples may be induced on a surface by melting without laser ablation. In this case, nanoscale changes of the surface are due to a splash of molten metal under temperature gradient. Laser ablation occurs at a higher pulse energy when a crater is formed on the surface. There are essential differences between Al ablation and Au ablation. In the first step of shock-wave induced ablation, swelling and void formation occur for both metals. However, the simulation of ablation in gold shows an additional athermal type of ablation that is associated with electron pressure relaxation. This type of ablation takes place at the surface layer, at a depth of several nanometers, and does not induce swelling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals. A Quantum Espresso package is used to calculate the electronic properties and locate the Fermi level. The transport properties are then calculated using the BoltzTraP code. The 30 crystals are divided into two groups. The first group has four crystals with quaternary composition (A 2 BCQ 4 ) (A = Tl; B = Cd, Hg; C = Si, Ge, Sn; Q = S, Se, Te). The second group contains 26 crystals with the ternary composition (A’B’Q 2 ) (A’ = Ag, Cu, Au, Na; B’ = B, Al, Ga, In; Q = S, Se, Te). Among these 30 chalcogenide crystals, the results for 11 crystals: Tl 2 CdGeSe 4 , Tl 2 CdSnSe 4 , Tl 2 HgSiSe 4 , Tl 2 HgSnS 4 , AuBSe 2 , AuBTe 2 , AuAlTe 2 , AuGaTe 2 , AuInTe 2 , AgAlSe 2 , and AgAlTe 2 are revealed for the first time. In addition, temperature-dependent transport properties of pure and doped AgSbSe 2 and AgSbTe 2 crystals with dopant compositions of AgSb 0.94 Cd 0.06 Te 2 and AgSbTe 1.85 Se 0.15 were explored. These results provide an excellent database for bulk chalcogenides crucial for a wide range of potential applications in renewable energy fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Simulation of the thermospheric tides by use of the NCAR thermospheric general circulation model

Numerical calculations of the thermospheric tidal winds and temperatures at equinox are presented. The calculations were made using the National Center for Atmospheric Research Thermospheric General Circulation Model (TGCM), which includes the effects of viscosity, conductivity, diffusion, ion drag, winds, and temperature gradients. The thermospheric diurnal and semidiurnal tides are excited in situ by solar heating and by ion-neutral momentum coupling. The semidiurnal tidal calculations also include the effects of upward propagating waves generated by heating in the lower atmosphere. This semidiurnal propagating component is modeled by use of the classical tidal perturbations as lower boundary conditions. The model is tuned by adjusting the propagating tidal forcing term until calculated semidiurnal wind and temperature fields best approximate incoherent scatter observations. The tidal TGCM results are consistent with previous theoretical work and successfully reproduce high altitude temperature and meridional velocity data, but they give significantly lower magnitudes for velocities and temperatures near 160 km than are seen by observations.

Fensen, C. G.↗