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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Chemical bonding in actinyl( V / VI ) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigation

The separation of minor actinides in their dioxocation (i.e., actinyl) form in high-valence oxidation states requires efficient ligands for their complexation. Here, in this work, we evaluate the complexation properties of actinyls including americyl, curyl, berkelyl, and californyl in their pentavalent and hexavalent oxidation states with the dipyriamethyrin ligand (L) using density functional theory calculations. The calculated bond parameters show shorter An&#x2550O yl bonds with covalent character and longer An–N bonds with ionic character. The bonding between the actinyl cation and the ligand anion shows a flow of charges from the ligand to actinyl in all [An V/VI O 2 –L] 1–/0 complexes. However, across the series, backdonation of charges from the metal to the ligand becomes prominent and stabilizes the complexes. The thermodynamic parameters in the gas phase and solution suggest that the complex formation reaction is spontaneous for [Cf V/VI O 2 –L] 1–/0 complexes and spontaneous at elevated temperatures (>298.15 K) for all other complexes. Spin–orbit corrections have a quantitative impact while the overall trend remains the same. Energy decomposition analysis (EDA) reveals that the interaction between actinyl and the ligand is mainly due to electrostatic contributions that decrease from Am to Cf along with an increase in orbital contributions due to the backdonation of charges from the actinyl metal center to the ligand that greatly stabilizes the Cf complex. The repulsive Pauli energy contribution is observed to increase in the case of [An V O 2 –L] 1– complexes from Am to Cf while a decrease is observed among [An VI O 2 –L] 0 complexes, showing minimum repulsion in [Cf VI O 2 –L] 0 complex formation. Overall, the hexavalent actinyl complexes show greater stability (increasing from Am to Cf) than their pentavalent counterparts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unsupervised discovery of extreme weather events using universal representations of emergent organization

Spontaneous self-organization is ubiquitous in systems far from thermodynamic equilibrium. While organized structures that emerge dominate transport properties, universal representations that identify and describe these key objects remain elusive. Here, we introduce a theoretically grounded framework for describing emergent organization that, via data-driven algorithms, is constructive in practice. Its building blocks are spacetime lightcones that embody how information propagates across a system through local interactions. We show that predictive equivalence classes of lightcones—local causal states—capture organized behaviors in complex spatiotemporal systems. Employing an unsupervised physics-informed machine learning algorithm and a high-performance computing implementation, we demonstrate automatically discovering organized structures in two real-world domain science problems. We show that local causal states identify vortices and track their power-law decay behavior in two-dimensional fluid turbulence. We then show how to detect and track familiar extreme weather events—hurricanes and atmospheric rivers—and discover other novel structures associated with precipitation extremes in high-resolution climate data at the grid-cell level.

Rupe, Adam [Pacific Northwest National Laboratory ↗
DOE OSTI2022

LANL Contributions to pyiron: An integrated development environment for computational materials science

To support and accelerate the development of simulation protocols in atomistic modelling, we introduce an integrated development environment (IDE) for computational materials science called pyiron (http://pyiron.org). The pyiron IDE combines a web based source code editor, a job management system for build automation, and a hierarchical data management solution. The core components of the pyiron IDE are pyiron objects based on an abstract class, which links application structures such as atomistic structures, projects, jobs, simulation protocols and computing resources with persistent storage and an interactive user environment. The simulation protocols within the pyiron IDE are constructed using the Python programming language. To highlight key concepts of this tool as well as to demonstrate its ability to simplify the implementation and testing of simulation protocols we discuss two applications. In these examples we show how pyiron supports the whole life cycle of a typical simulation, seamlessly combines ab initio with empirical potential calculations, and how complex feedback loops can be implemented. While originally developed with focus on ab initio thermodynamics simulations, the concepts and implementation of pyiron are general thus allowing to employ it for a wide range of simulation topics.

Janssen, Jan↗
DOE OSTI2023

Reliability of Lumped Thermodynamic Hydrogen Fueling Model under Slow-Fill Conditions

This study verifies the reliability of lumped thermodynamic fuel cell electric vehicle (FCEV) tank model under considerably slow-fill conditions. Many countries put efforts into research and development of FCEVs. As part of the efforts, thermodynamic hydrogen fueling models have been developed to understand the hydrogen temperature in the onboard tanks of FCEVs during the fueling process. Most of the models treat the hydrogen inside the tanks to be a lumped system and assume the hydrogen temperature to be uniform throughout the tanks. In other words, the hydrogen temperature is treated as average bulk temperature. This study certifies whether treating the hydrogen temperature in a tank as the bulk gas temperature is suitable by evaluating the temperature distributions inside the tank by a three-dimensional computational fluid dynamics (3D CFD) model.

DIRECT ENERGY CONVERSION,HYDROGEN↗
NASA NTRS1994

Origins of interstellar and solar system: Carbonaceous materials

Carbon is a crucial atom in cosmochemistry. It is well-established that carbon is synthesized in stellar interiors after the main sequence, is ejected by red giants as small carbonaceous grains during their 'carbon star' phase, resides in the interstellar medium, and was later incorporated into the solar system. The mechanisms of carbon grain formation and later chemical processing are complex because, with only small thermodynamic differences, carbon can take on a bewildering variety of forms: diamond; oxides; carbides; graphite; aliphatic hydrocarbons; polycyclic aromatic hydrocarbons (PAH's); fullerenes; amorphous carbon; and other compounds. These are evidence for many of the forms of carbon found in astronomical observations. We seek to understand the possible astrophysical sites and conditions of the origins of different forms of carbon by combining state-of-the-art capabilities of carbon chemistry with astrophysical modeling. The work is a collaboration between Prof. Frenklach, a leading carbon materials scientist with both laboratory and computer modeling expertise and Prof. Feigelson, an astrophysicist with interests in star formation. The largest effort under this grant was devoted to developing this concept into a comprehensive quantitative model. In addition to explaining the astronomical properties of red giants producing carbonaceous grains, our model also can incorporate recent meteoritic findings. Finally, our induced nucleation grain formation model provides a natural explanation for the widespread presence of PAH emission bands in the Galactic interstellar medium. A brief synopsis of other activities sponsored under this grant and a list of publications from this grant is included.

Feigelson, Eric D.↗
NASA NTRS2004

Modeling Compressibility Effects in High-Speed Turbulent Flows

Man has strived to make objects fly faster, first from subsonic to supersonic and then to hypersonic speeds. Spacecraft and high-speed missiles routinely fly at hypersonic Mach numbers, M greater than 5. In defense applications, aircraft reach hypersonic speeds at high altitude and so may civilian aircraft in the future. Hypersonic flight, while presenting opportunities, has formidable challenges that have spurred vigorous research and development, mainly by NASA and the Air Force in the USA. Although NASP, the premier hypersonic concept of the eighties and early nineties, did not lead to flight demonstration, much basic research and technology development was possible. There is renewed interest in supersonic and hypersonic flight with the HyTech program of the Air Force and the Hyper-X program at NASA being examples of current thrusts in the field. At high-subsonic to supersonic speeds, fluid compressibility becomes increasingly important in the turbulent boundary layers and shear layers associated with the flow around aerospace vehicles. Changes in thermodynamic variables: density, temperature and pressure, interact strongly with the underlying vortical, turbulent flow. The ensuing changes to the flow may be qualitative such as shocks which have no incompressible counterpart, or quantitative such as the reduction of skin friction with Mach number, large heat transfer rates due to viscous heating, and the dramatic reduction of fuel/oxidant mixing at high convective Mach number. The peculiarities of compressible turbulence, so-called compressibility effects, have been reviewed by Fernholz and Finley. Predictions of aerodynamic performance in high-speed applications require accurate computational modeling of these "compressibility effects" on turbulence. During the course of the project we have made fundamental advances in modeling the pressure-strain correlation and developed a code to evaluate alternate turbulence models in the compressible shear layer.

Sarkar, S.↗
DOE OSTI2024

Fermionic mean-field theory as a tool for studying spin Hamiltonians

The Jordan–Wigner transformation permits one to convert spin 1/2 operators into spinless fermion ones, or vice versa. In some cases, it transforms an interacting spin Hamiltonian into a noninteracting fermionic one, which is exactly solved at the mean-field level. Even when the resulting fermionic Hamiltonian is interacting, its mean-field solution can provide surprisingly accurate energies and correlation functions. Furthermore, Jordan–Wigner is, however, only one possible means of interconverting spin and fermionic degrees of freedom. Here, we apply several such techniques to the XXZ and J 1 –J 2 Heisenberg models, as well as to the pairing or reduced Bardeen–Cooper–Schrieffer Hamiltonian, with the aim of discovering which of these mappings is most useful in applying fermionic mean-field theory to the study of spin Hamiltonians.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Experimental and Computational Heat Transfer Study of sCO 2 Single-Jet Impingement

This study experimentally and computationally investigates the heat transfer capability of supercritical carbon dioxide (sCO 2 ) single jet impingement. The evaluated jet Reynolds number range is between 80,000 and 600,000, with a nondimensional jet-to-target surface spacing of 2.8. CO 2 -impinging jet stagnation conditions were maintained at approximately 200 bar and a temperature of ∼400 °C for most experiments. The goal is to understand how changes in the aforementioned parameters influence heat transfer between the working fluid and the heated surface. Additionally, due to the elevated Reynolds numbers and difference in thermodynamic properties between air and CO 2 , air-derived impingement correlations may not be appropriate for CO 2 impingement; these correlations will be evaluated against experimental sCO 2 impingement data. At the time of this study, no sCO 2 impingement data was available relevant to sCO 2 power cycles. The target surface is a 1.5-in. diameter copper block centered on the 3 mm jet orifice. A mica heating element bolted to the bottom of the copper block provides a uniform heat flux. Thermocouples embedded in the copper block are used to determine the surface temperature. Nusselt numbers obtained from experimental sCO 2 test data are compared to area-averaged Nusselt numbers from air-derived correlations. The comparisons showed that air correlations drastically underpredict the heat transfer when sCO 2 is used as the working fluid. A modified sCO 2 correlation using experimental data at discussed conditions is derived based on an existing air correlation. A CFD study is also performed to further investigate sCO 2 heat transfer characteristics, and assess the numerical model applicability to this problem type.

42 ENGINEERING↗
NASA NTRS1994

A statistical survey of the central plasma sheet

We present a statistical analysis of the ion plasma properties and magnetic field of the central plasma sheet at distances from 10 to 23 R(sub E) from the Earth. This study incorporates International Sun-Earth Explorer (ISEE) 1 plasma sheet samples accumulated with the University of Iowa Lepedea plasma analyzer during 1979. Our study of the bulk properties of the ion plasma shows that there is relatively little change as a result of increasing geomagnetic activity. The main macroscopic effect is an increase in plasma temperature. When the transverse profile of the plasma sheet is examined, it is clear that this increase in temperature occurs preferentially at high latitudes. The magnetic field shows an increase in magnitude in the vicinity of the neutral sheet periods of high geomagnetic activity. The radial profiles of the density, temperature, plasma, and magnetic pressures show a gradient in total energy density in the plasma sheet. The convective velocities are systematically directed earthward, and there is a bias toward positive V(sub y) on the duskside of the magnetotail. We infer that particle motion can be attributed to a pressure gradient, combined with steady state convective electric fields. We compute the convective electric fields from our measured bulk velocities, arriving at a pattern similar to that observed at low altitudes. The cross-tail electric field E(sub y) is dominant near the neutral sheet region, but at high latitudes E(sub z) is a major component. Our results suggest that the plasma sheet boundary layer, rather than the central plasma sheet, is a region of diverging electric fields. The picture of the plasma sheet that emerges from our study is that of a stable reservoir of hot plasma in which thermodynamic, rather than dynamic, processes is important.

Huang, C. Y.↗
DOE OSTI2024

Deep energy-pressure regression for a thermodynamically consistent EOS model

Abstract In this paper, we aim to explore novel machine learning (ML) techniques to facilitate and accelerate the construction of universal equation-Of-State (EOS) models with a high accuracy while ensuring important thermodynamic consistency. When applying ML to fit a universal EOS model, there are two key requirements: (1) a high prediction accuracy to ensure precise estimation of relevant physics properties and (2) physical interpretability to support important physics-related downstream applications. We first identify a set of fundamental challenges from the accuracy perspective, including an extremely wide range of input/output space and highly sparse training data. We demonstrate that while a neural network (NN) model may fit the EOS data well, the black-box nature makes it difficult to provide physically interpretable results, leading to weak accountability of prediction results outside the training range and lack of guarantee to meet important thermodynamic consistency constraints. To this end, we propose a principled deep regression model that can be trained following a meta-learning style to predict the desired quantities with a high accuracy using scarce training data. We further introduce a uniquely designed kernel-based regularizer for accurate uncertainty quantification. An ensemble technique is leveraged to battle model overfitting with improved prediction stability. Auto-differentiation is conducted to verify that necessary thermodynamic consistency conditions are maintained. Our evaluation results show an excellent fit of the EOS table and the predicted values are ready to use for important physics-related tasks.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Introduction and Overview of the Object-Oriented Turbomachinery Analysis Code (OTAC)

This is an overview of the Object-Oriented Turbomachinery Analysis Code (OTAC). OTAC is an object-oriented code developed to perform 2-D meridional flowthrough design and analysis of turbomachines. OTAC uses an implicit formulation of the governing equations relevant to meanline and streamline simulations to solve for the thermodynamic and velocity state of the fluid at the exit of each blade row. OTAC is written using the interpreted language capability of the Numerical Propulsion System Simulation (NPSS) code; as such, OTAC requires a version of NPSS to run. A series of models and test cases have been developed to demonstrate the capability and features of OTAC.

Turbomachinery↗
NASA NTRS1986

Statistical relation between monthly mean precipitable water and surface-level humidity over global oceans

Monthly summaries of atmospheric soundings taken over 17 years from 49 midocean stations at small islands and weather ships distributed over major oceans are examined. Over tropical oceans, precipitable water is found to be a better predictor of surface-level humidity than surface-level air temperature. A statistical relation in the form of a polynomial is derived; from this relation, the monthly-mean, surface-level mixing ratio can be computed from monthly-mean precipitable water. The root-mean-square differences between the measured and derived values were found to be less than 8 x 10 to the -4th over most ocean areas. Such a relation is useful in deriving large-scale evaporation and latent heat flux data from the ocean, using spaceborne observations. The temporal and spatial variabilities of data deviations from this relation are examined. This relation is found to be applicable to all major ocean basins and can be used to monitor interannual variability. Boundary-layer thermodynamics of different air masses are suggested as an explanation of some characteristics of this relation.

Liu, W. T.↗
NASA NTRS1996

Molecular Dynamics Calculations

The development of thermodynamics and statistical mechanics is very important in the history of physics, and it underlines the difficulty in dealing with systems involving many bodies, even if those bodies are identical. Macroscopic systems of atoms typically contain so many particles that it would be virtually impossible to follow the behavior of all of the particles involved. Therefore, the behavior of a complete system can only be described or predicted in statistical ways. Under a grant to the NASA Lewis Research Center, scientists at the Case Western Reserve University have been examining the use of modern computing techniques that may be able to investigate and find the behavior of complete systems that have a large number of particles by tracking each particle individually. This is the study of molecular dynamics. In contrast to Monte Carlo techniques, which incorporate uncertainty from the outset, molecular dynamics calculations are fully deterministic. Although it is still impossible to track, even on high-speed computers, each particle in a system of a trillion trillion particles, it has been found that such systems can be well simulated by calculating the trajectories of a few thousand particles. Modern computers and efficient computing strategies have been used to calculate the behavior of a few physical systems and are now being employed to study important problems such as supersonic flows in the laboratory and in space. In particular, an animated video (available in mpeg format--4.4 MB) was produced by Dr. M.J. Woo, now a National Research Council fellow at Lewis, and the G-VIS laboratory at Lewis. This video shows the behavior of supersonic shocks produced by pistons in enclosed cylinders by following exactly the behavior of thousands of particles. The major assumptions made were that the particles involved were hard spheres and that all collisions with the walls and with other particles were fully elastic. The animated video was voted one of two winning videos in a competition held at the meeting of the American Physical Society's Division of Fluid Dynamics, held in Atlanta, Georgia, in November 1994. Of great interest was the result that in every shock there were a few high-speed precursor particles racing ahead of the shock, carrying information about its impending arrival. Most recently, Dr. Woo has been applying molecular dynamics techniques to the problem of determining the drag produced by the space station truss structure as it flies through the thin residual atmosphere of low-Earth orbit. This problem is made difficult by the complex structure of the truss and by the extreme supersonic nature of the flow. A fully filled section of the truss has already been examined, and drag predictions have been made. Molecular dynamics techniques promise to make realistic drag calculations possible even for very complex partially filled truss segments flying at arbitrary angles.

Source record↗
DOE OSTI2021

Demonstration and Validation of Additively Manufactured Intensified Device for Enhanced Carbon Capture

In FY 2018 and 2019, ORNL personnel designed, prototyped, characterized, and tested the enhancement of amine-based carbon capture using additively manufactured intensified devices, i.e., devices combining multiple thermodynamic and kinetic processes into one unit operation. State of the art scrubbing technology often employs inter-stage cooling which requires multiple stages of single-purpose unit operations, leading to larger equipment size, higher capital cost, and sometimes less than optimal operating conditions for each piece of equipment. It was proposed that integrating multiple thermodynamic and kinetic operations into one unit could mitigate or negate these drawbacks. Heat and mass transfer studies demonstrated that an additively manufactured intensified device could significantly improve capture efficiency at bench scale. This project is a continuation of FEAA130 and aims at (1) demonstration and validation of enhanced CO 2 capture with 3D printed intensified devices (i.e., mass exchanger packing with internal cooling channels), for low-aqueous-solvent (LAS) based capture at the ORNL-constructed laboratory-scale (4.5-feet tall) column, namely Column A, with built-in cooling and (2) computational scoping on the conceptual design of a flexible and modular larger column, namely Column B, at ORNL for further demonstration of enhanced capture for aqueous solvent. To execute this multi-faceted project scope, an integrated project team from ORNL’s Manufacturing Science Division is tasked with applying capabilities in computational fluid dynamics (CFD), additive manufacturing, and absorber-scale demonstration/validation experiments.

42 ENGINEERING↗
DOE OSTI2021

Progress report on analytic and numerical studies of x-ray-induced impulse

In a variety of high-energy-density (HED) systems, x-rays of a given energy are used to generate shockwaves, bulk motion, and impulse in materials. As radiation energy is deposited within the material, the material is heated. The number of photons of a certain wavelength absorbed is determined by the spectral intensity of the radiation and the material’s opacity evaluated at that wavelength. This heating results in a pressure increase dictated by the material’s equation of state. Depending on the intensity of the absorbed radiation, it may also cause the material to change phase into a liquid, gas, or plasma. The increased pressure drives the heated surface layer to blow off, imparting impulse and sending a compressive wave into the bulk of the material. Additionally, the compression wave interacts with the solid boundary of the material, resulting in a tensile wave that may cause the material to spall. The impulse generated by the deposition of x-ray energy within the sample can be modeled using purely analytical methods, e.g. the Bethe, Bade, Averell, and Yost (BBAY) model. However, the blow-off process is rather complicated, and proper modeling efforts must account for material ejected by spallation, vaporization, jetting, and plasma ablation. For this reason, analytical models have an unclosed term describing the final energy of the blown-off material Ef(z). Prior modeling efforts have arbitrarily fixed this at some value or modeled it using a limiting set of thermodynamic assumptions. The work we are currently performing uses validated simulations using sophisticated photon transport, equation of state, and strength models/data to provide a fit for Ef(z) that is useful for predictive calculation of impulse. We will apply our methodology and show results for different materials and x-ray sources. This work is particularly useful for the design of experiments studying x-ray impulse generation. The present report is outlined as follows. Section 1.2 describes a series of HED experiments investigating x-ray-generated impulse in materials. Section 1.3 describes the computational approach we employ in this study, and presents validation results against the aforementioned experiments. Section 1.4 introduces analytical models for impulse generation, as well as our method for utilizing impulse from simulations to close the models. We discuss the concept of impulse-spectrum sensitivity, it’s application to uncertainty quantification, and derive a very useful analytical expression for it in 1.5. We then summarize recent progress in this project and discuss future work in section 1.6.

36 MATERIALS SCIENCE↗
NASA NTRS1974

A finite element solution algorithm for the Navier-Stokes equations

A finite element solution algorithm is established for the two-dimensional Navier-Stokes equations governing the steady-state kinematics and thermodynamics of a variable viscosity, compressible multiple-species fluid. For an incompressible fluid, the motion may be transient as well. The primitive dependent variables are replaced by a vorticity-streamfunction description valid in domains spanned by rectangular, cylindrical and spherical coordinate systems. Use of derived variables provides a uniformly elliptic partial differential equation description for the Navier-Stokes system, and for which the finite element algorithm is established. Explicit non-linearity is accepted by the theory, since no psuedo-variational principles are employed, and there is no requirement for either computational mesh or solution domain closure regularity. Boundary condition constraints on the normal flux and tangential distribution of all computational variables, as well as velocity, are routinely piecewise enforceable on domain closure segments arbitrarily oriented with respect to a global reference frame.

Baker, A. J.↗
NASA NTRS1989

Flare model sensitivity of the Balmer spectrum

Careful studies of various chromospheric spectral signatures are very important in order to explore their possible sensitivity to the modifications of the thermodynamic quantities produced by the flare occurrence. Pioneer work of Canfield and co-workers have shown how the H alpha behavior is able to indicate different changes in the atmospheric parameters structure associated to the flare event. It was decided to study the behavior of the highest Balmer lines and of the Balmer continuum in different solar flare model atmospheres. These spectral features, originating in the deep photosphere in a quiet area, may have a sensitivity different from H alpha to the modification of a flare atmosphere. The details of the method used to compute the Stark profile of the higher Balmer line (n is greater than or equal to 6) and their merging were extensively given elsewhere (Donati-Falchi et al., 1985; Falchi et al., 1989). The models used were developed by Ricchiazzi in his thesis (1982) evaluating the chromospheric response to both the nonthermal electron flux, for energy greater than 20 kev, (F sub 20) and to the thermal conduction, (F sub c). The effect of the coronal pressure values (P sub O) at the apex of the flare loop is also included.

Falchi, A.↗