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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Simulating dust grain-radiation coupling on a moving mesh

ABSTRACT We present a model for the interaction between dust and radiation fields in the radiation hydrodynamic code arepo-rt, which solves the moment-based radiative transfer equations on an unstructured moving mesh. Dust is directly treated using live simulation particles, each of which represent a population of grains that are coupled to hydrodynamic motion through a drag force. We introduce methods to calculate radiation pressure on and photon absorption by dust grains. By including a direct treatment of dust, we are able to calculate dust opacities and update radiation fields self-consistently based on the local dust distribution. This hybrid scheme coupling dust particles to an unstructured mesh for radiation is validated using several test problems with known analytic solutions, including dust driven via spherically symmetric flux from a constant luminosity source and photon absorption from radiation incident on a thin layer of dust. Our methods are compatible with the multifrequency scheme in arepo-rt, which treats UV, optical photons as single scattered and IR photons as multi scattered. At IR wavelengths, we model heating of and thermal emission from dust. Dust and gas are not assumed to be in local thermodynamic equilibrium but transfer energy through collisional exchange. We estimate dust temperatures by balancing these dust-radiation and dust-gas energy exchange rates. This framework for coupling dust and radiation can be applied in future radiation hydrodynamic simulations of galaxy formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Actinium–DOTA coordination in water from hybrid ML/MM: Structure, free energies, and water-exchange pathways

Quantitative simulation of trivalent ƒ-block chelates in water remains challenging because bonded and non-bonded force-field models make different approximations for coordination structure, exchange dynamics, and ion–ligand interactions in highly charged systems. Here, we develop a hybrid machine-learning/molecular-mechanics (ML/MM) framework for Ac 3+ –DOTA in explicit solvent by training an E(3)-equivariant neural network potential (MACELES) on mechanically embedded QM/MM data for Ac aquo and Ac–DOTA species and coupling it to NAMD 2.14 with particle-mesh Ewald electrostatics. Nanosecond ML/MM trajectories remain numerically stable and preserve chelate integrity, yielding a compact DOTA inner shell with an inner-sphere water coordination number of CN Ac,O w ≈ 1.7 arising from a dynamic equilibrium between one- and two-water states (37.5% and 59.9% of frames; three waters 2.5%). A 5 ns potential of mean force shows two low-lying basins at CN Ac,O w ≈ 1 and CN Ac,O w ≈ 2. DFT end-state free energies are consistent with the ML/MM profile, and DFT minimum-energy paths provide a qualitative electronic-structure reference for the observed basin connectivity. State-resolved kinetics reveal picosecond water-exchange pathways that couple hydration changes to transient DOTA arm fluctuations, and training-set comparisons show that temperature-matched Ac–DOTA data optimize energy/force accuracy while more diverse solvated data improve charge prediction. Overall, the present hybrid ML/MM model provides a practical description of Ac 3+ –DOTA hydration thermodynamics and short-time exchange behavior in explicit water at MD-like cost.

Actinium↗
DOE OSTI2022

Form Factors and Two-Photon Exchange in High-Energy Elastic Electron-Proton Scattering

We report new precision measurements of the elastic electron-proton scattering cross section for momentum transfer squared (Q$^2$) up to 15.75 (GeV/c)$^2$. These data allow for improved extraction of the proton magnetic form factor at high Q$^2$ and nearly double the Q$^2$ range of direct longitudinal/transverse separated cross sections. A comparison of our results to polarization measurements establishes the presence of hard two-photon exchange in the $e$-$p$ elastic scattering cross section at > 95 % confidence level for Q$^2$ up to 8 (GeV/c)$^2$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1980

Active heat exchange system development for latent heat thermal energy storage

Various active heat exchange concepts were identified from among three generic categories: scrapers, agitators/vibrators and slurries. The more practical ones were given a more detailed technical evaluation and an economic comparison with a passive tube-shell design for a reference application (300 MW sub t storage for 6 hours). Two concepts were selected for hardware development: (1) a direct contact heat exchanger in which molten salt droplets are injected into a cooler counterflowing stream of liquid metal carrier fluid, and (2) a rotating drum scraper in which molten salt is sprayed onto the circumference of a rotating drum, which contains the fluid salt is sprayed onto the circumference of a rotating drum, which contains the fluid heat sink in an internal annulus near the surface. A fixed scraper blade removes the solidified salt from the surface which was nickel plated to decrease adhesion forces. In addition to improving performance by providing a nearly constant transfer rate during discharge, these active heat exchanger concepts were estimated to cost at least 25% less than the passive tube-shell design.

Alario, J.↗
NASA NTRS1980

Active heat exchange system development for latent heat thermal energy storage

Various active heat exchange concepts were identified from among three generic categories: scrapers, agitators/vibrators and slurries. The more practical ones were given a more detailed technical evaluation and an economic comparison with a passive tube-shell design for a reference application. Two concepts selected for hardware development are a direct contact heat exchanger in which molten salt droplets are injected into a cooler counterflowing stream of liquid metal carrier fluid, and a rotating drum scraper in which molten salt is sprayed onto the circumference of a rotating drum, which contains the fluid heat sink in an internal annulus near the surface. A fixed scraper blade removes the solidified salt from the surface which has been nickel plated to decrease adhesion forces. Suitable phase change material (PCM) storage media with melting points in the temperature range of interest (250 C to 400 C) were investigated. The specific salt recommended for laboratory tests was a chloride eutectic (20.5KCl-24/5 NaCl-55.0MgCl 2% by wt.), with a nominal melting point of 385 C.

Alario, J.↗
DOE OSTI2020

Thermodynamics of optical Bloch equations

Abstract Optical Bloch equations (OBE) describe the coherent exchange of energy between a quantum bit (qubit) and a quasi-resonant driving field in the presence of a thermal bath. Despite it being an ubiquitous process in quantum technologies, a sound thermodynamic analysis is still missing. We hereby provide such an analysis, by deriving the relevant framework from first principles. We start from a complete microscopic description of the qubit-bath system where definitions of heat, work and entropy production are unambiguous. We trace out the bath and coarse-grain the resulting expressions in time, using a methodology similar to the derivation of the dynamical master equation, to derive closed expressions for the first and second law in terms of system properties. Long coarse graining times yield the Floquet Master equation and its already known thermodynamic description. Short coarse-graining times yield instead the OBE and a novel thermodynamic framework which explicitly depends on quantum coherences in the qubit’s energy basis which produce quantum signatures in the heat and entropy production flows. This allows us to characterize a genuinely quantum non-equilibrium situation, where the coherences created by the driving field are continuously erased by the bath. Our findings can be readily extended to larger open quantum systems. They carry the seeds for future thermodynamic analyses of quantum gates and the design of quantum engines in the strong coherent driving regime.

Elouard, Cyril↗
DOE OSTI2024

Orbital-Free Quantum Simulation Methods for Application to Warm Dense Matter (Final Technical Report)

Predictive simulations for prediction of condensed system behavior in state conditions far from ambient is increasingly crucial to DOE priorities. Warm dense matter (WDM) is the paradigm: temperature T > 1-15 eV, pressures P to 1 Mbar or greater. Experiments under such state conditions are difficult and costly. We summarize work driven by the need and opportunity to make free-energy density functional theory (DFT) as powerful a tool for ab initio simulation of matter under such extreme conditions as ground state DFT is for ordinary matter Advancing orbital-free DFT (OF-DFT) to eliminate the Kohn-Sham (KS) scaling bottleneck in such simulations is the other priority. The concurrent challenge for both goals is the intrinsic complexity of WDM. We summarize 15 years of successes and major progress on (1) free energy exchange-correlation functionals; (2) non-interacting free energy functionals (counterpart to T=0 Kohn-Sham kinetic energy density functionals); (3) rigorous results and constraints for free-energy DFT; (4) software for free energy DFT calculations in both conventional Kohn-Sham and OF-DFT form; (5) de-orbitalization of advanced orbital-dependent ground state functionals for use in OF-DFT; (6) demonstration calculations; (7) ancillary achievements (e.g. major review articles, secondary explorations motivated by primary goals).

36 MATERIALS SCIENCE↗
NASA NTRS1976

A proposed concept for the extraction of energy stored in magnetic or electric fields in space

It is known that enormous energy resources associated with electric, magnetic, gravitational, and other fields exist in space. It is also known that the major difficulty in 'tapping' this energy arises from the extremely low density level at which this energy exists. An analytical study has been made of a particular scheme that appears promising for an efficient utilization of some of these energy resources in propulsion. The principle involves the exchange of energy between a fluctuating magnetic field and a velocity field of electrically conducting fluid in turbulent motion located onboard a spacecraft. Under certain conditions the total energy of the turbulent flow field onboard the spacecraft can be increased and this increase appears in the form of Joulean heat. The utilization of the fluctuating part of the magnetic field, in the form of Joulean dissipation (because of its random character) does not introduce any drag on the spacecraft. The application appears promising for flights in the vicinity of Jupiter and other planets. The rate at which energy is gained by the conducting fluid is of the order of 100 watts when the rms value of the fluctuating magnetic field strength is about 1 gauss.

Papailiou, D. D.↗
NASA NTRS1986

Magnetosphere-ionosphere interactions: Near Earth manifestations of the plasma universe

As the universe consists almost entirely of plasma, the understanding of astrophysical phenomena must depend critically on the understanding of how matter behaves in the plasma state. In situ observations in the near Earth cosmical plasma offer an excellent opportunity of gaining such understanding. The near Earth cosmical plasma not only covers vast ranges of density and temperature, but is the site of a rich variety of complex plasma physical processes which are activated as a results of the interactions between the magnetosphere and the ionosphere. The geomagnetic field connects the ionosphere, tied by friction to the Earth, and the magnetosphere, dynamically coupled to the solar wind. This causes an exchange of energy an momentum between the two regions. The exchange is executed by magnetic-field-aligned electric currents, the so-called Birkeland currents. Both directly and indirectly (through instabilities and particle acceleration) these also lead to an exchange of plasma, which is selective and therefore causes chemical separation. Another essential aspect of the coupling is the role of electric fields, especially magnetic field aligned (parallel) electric fields, which have important consequences both for the dynamics of the coupling and, especially, for energization of charged particles.

Faelthammar, Carl-Gunne↗
NASA NTRS2011

Teledyne Energy Systems, Inc., Proton Exchange Member (PEM) Fuel Cell Engineering Model Powerplant. Test Report: Initial Benchmark Tests in the Original Orientation

Proton Exchange Membrane (PEM) fuel cell technology is the leading candidate to replace the alkaline fuel cell technology, currently used on the Shuttle, for future space missions. During a 5-yr development program, a PEM fuel cell powerplant was developed. This report details the initial performance evaluation test results of the powerplant.

Loyselle, Patricia↗
DOE OSTI2020

An Enhanced Vertical Ground Heat Exchanger Model for Whole-Building Energy Simulation

This paper presents an enhanced vertical ground heat exchanger (GHE) model for whole-building energy simulation (WBES). WBES programs generally have computational constraints that affect the development and implementation of component simulation sub-models. WBES programs require models that execute quickly and efficiently due to how the programs are utilized by design engineers. WBES programs also require models to be formulated so their performance can be determined from boundary conditions set by upstream components and environmental conditions. The GHE model developed during this work utilizes an existing response factor model and extends its capabilities to accurately and robustly simulate at timesteps that are shorter than the GHE transit time. This was accomplished by developing a simplified dynamic borehole model and then exercising that model to generate exiting fluid temperature response factors. This approach blends numerical and analytical modeling methods. The existing response factor models are then extended to incorporate the exiting fluid temperature response factor to provide a better estimate of the GHE exiting fluid temperature at short simulation timesteps.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

42 ENGINEERING↗
NASA NTRS2012

Upper Boundary Extension of the NASA Ames Mars General Circulation Model

Extending the NASA Ames Mars General Circulation Model (MGCM) upper boundary will expand our understanding of the connection between the lower and upper atmosphere of Mars through the middle atmosphere. The extension's main requirements is incorporation of Non-local thermodynamic equilibrium (NLTE) heating (visible) and cooling (infrared). NLTE occurs when energy is exchanged more rapidly with the radiation field (or other energy sources) rather than collisions with other molecules. Without NLTE above approximately 80km/approximately 60km in Mars' atmosphere the IR/visible heating rates are overestimated. Currently NLTE has been applied successfully into the 1D RT code and is in progress for the 3D application.

Brecht, Amanda S.↗
NASA NTRS1980

Thermal energy storage systems using fluidized bed heat exchangers

The viability of using fluidized bed heat exchangers (FBHX) for thermal energy storage (TES) in applications with potential for waste heat recovery was investigated. Of the candidate applications screened, cement plant rotary kilns and steel plant electric arc furnaces were identified, via the chosen selection criteria, as having the best potential for successful use of FBHX/TES system. A computer model of the FBHX/TES systems was developed and the technical feasibility of the two selected applications was verified. Economic and tradeoff evaluations in progress for final optimization of the systems and selection of the most promising system for further concept validation are described.

Ramanathan, V.↗
NASA NTRS1980

Thermal energy storage systems using fluidized bed heat exchangers

A rotary cement kiln and an electric arc furnace were chosen for evaluation to determine the applicability of a fluid bed heat exchanger (FBHX) for thermal energy storage (TES). Multistage shallow bed FBHX's operating with high temperature differences were identified as the most suitable for TES applications. Analysis of the two selected conceptual systems included establishing a plant process flow configuration, an operational scenario, a preliminary FBHX/TES design, and parametric analysis. A computer model was developed to determine the effects of the number of stages, gas temperatures, gas flows, bed materials, charge and discharge time, and parasitic power required for operation. The maximum national energy conservation potential of the cement plant application with TES is 15.4 million barrels of oil or 3.9 million tons of coal per year. For the electric arc furnance application the maximum national conservation potential with TES is 4.5 million barrels of oil or 1.1 million tons of coal per year. Present time of day utility rates are near the breakeven point required for the TES system. Escalation of on-peak energy due to critical fuel shortages could make the FBHX/TES applications economically attractive in the future.

Weast, T.↗