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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

The ground testing of a 2 kWe solar dynamic space power system

The solar dynamic power system chosen by NASA for Space Station Freedom SSF requires validation in the vacuum/microgravity environment. The planned ground tests of a proof-of-concept 2 kWe solar dynamic system with address subsystem integration issues involving such major system components as the behavior of thermal energy storage materials. This test scheme will be scalable to 25 kWe, and will be flight-configured to incorporate features of the SSF's power module design.

Calogeras, James E.↗
NASA NTRS1993

Large-eddy simulation of laminar-turbulent breakdown at high speeds with dynamic subgrid-scale modeling

The laminar-turbulent breakdown of a boundary-layer flow along a hollow cylinder at Mach 4.5 is investigated with large-eddy simulation. The subgrid scales are modeled dynamically, where the model coefficients are determined from the local resolved field. The behavior of the dynamic-model coefficients is investigated through both an a priori test with direct numerical simulation data for the same case and a complete large-eddy simulation. Both formulations proposed by Germano et al. and Lilly are used for the determination of unique coefficients for the dynamic model and their results are compared and assessed. The behavior and the energy cascade of the subgrid-scale field structure are investigated at various stages of the transition process. The investigations are able to duplicate a high-speed transition phenomenon observed in experiments and explained only recently by the direct numerical simulations of Pruett and Zang, which is the appearance of 'rope-like' waves. The nonlinear evolution and breakdown of the laminar boundary layer and the structure of the flow field during the transition process were also investigated.

El-Hady, Nabil M.↗
NASA NTRS2002

Wholly Aromatic Ether-imides. Potential Materials for n-Type Semiconductors

We report on the synthesis and characterization of a novel series low-molar-mass ether-imide rod-shaped model compounds. All ether-imides were obtained by terminating the appropriate rigid core dianhydride, i.e. pyromellitic dianhydride (PMDA), 1,4,5,8-naphthalenetetracarboxylic dianhydride (NDA), 3,3',4,4'-biphenyltetracarboxylic dianhydride (BPDA), and 3,3,4,4'-oxydiphthalic dianhydride (ODPA) with three flexible aryl-ether tails of different chain length. The mono-functional aryl-ether amines, i.e. 4-(3-phenoxy-phenoxy)-phenylamine (2) and 4-(3-phenoxy-3-phenoxy-phenoxy)-phenylamine (4), were synthesized using standard fluoro-displacement and Ullmann condensation techniques. The corresponding ether-imide model compounds were obtained in high yields using a one-step solution imidization procedure. Increasing the number of meta-substituted aryl-ether units reduces the melt transition temperatures and at the same time it increases the solubility of the model compounds. Most model compounds are crystalline solids and form isotropic melts upon heating. 2,7-Bis-(-4-phenoxy-phenyl)-benzo[Imn][3,8]phenanthroline1,3,6,8-tetraone (NDA-n0), however, displays a smectic A (SA) when cooled from the isotropic phase, followed by what appears to be either a highly ordered smectic phase or a, columnar phase. This is the first example, known to date, in which a mesophase is detected in a wholly aromatic ether-imide compound. For all compounds we present spectroscopic data and X-ray diffraction data. Cyclic voltammetry was used to determine the redox behavior and pertinent energy levels of the model compounds.

Dingemans, Theo J.↗
NASA NTRS2004

Stacking Multiple Ion Captures in The High Performance Antiproton Trap (HiPAT)

The High performance Antiproton Trap (HiPAT) research project was initiated by the Marshall Space Flight Center's propulsion Research Center to examining the fundamental behavior of low energy antiprotons. Stored antiproton would ultimately be used for experimental demonstration of basic propulsive concepts. Matter-antimatter annihilation produces approximately 10(exp 8) MJ/g nearly 10 orders of magnitude more energy per unit mass than chemical based combustion, hence NASA's interest. To achieve containment, HiPAT utilizes a type of electromagnetic bottle know as a Penning trap positioned within an ultrahigh vacuum test section. Recently, the HiPAT hardware configuration has been enhanced to facilitate the capture of multiple normal matter ion burst. This endeavor is often referred to as "stacking" and used to increasing the number of captured particles. A prior normal matter experimental effort, successfully demonstrated the effectiveness of single burst capture. The stacking process is accomplished by manipulating the electric field generated by the confinement electrodes i.e. adjusting the well potential depth. These potential well values are initially configured to maximize the quantity of captured ions per burst; shallow wells with a depth of 100 volt or less (referenced to the incoming ion beam energy) are typically selected. Once captured, a cooling interval is required to reduce the energy of trapped particles below the lower extent of the "trap door" (or leading electrode) ion emitting potential. This is necessary such that a new burst of hot ions can be introduced while preventing those already inside from escaping. The cooling time is driven by a combination of mechanisms such as synchrotron radiation, background gas scattering, and resistive damping in a time scale on the order of minutes. A potential for reducing this hold period is to actively manipulate the electric field shape, using the power supply control system, to produce a deeper potential well. The trapped ions ride down the morphing well to a lower potential energy, leaving margin to once again cycle the "trap door" capturing a new burst while limiting the number of escaping ions. By adjusting the magnitude and timing of the potential well shaping, subsequent shots from the ion beam can be captured on a time scale shorter then that dictated by the standard inject, capture and cool technique. Currently, experimental tests are under way examining the functionally of this system for stacking multiple ions bursts within the HiPAT system.

Martin, James J.↗
NASA NTRS2008

Space-based Ornithology-Studying Bird Migration and Environmental Change in North America

Natural fluctuations in the availability of critical stopover sites coupled with anthropogenic destruction of wetlands, land-use change, and anticipated losses due to climate change present migratory birds with a formidable challenge. We have developed an individual-based, spatially explicit bird migration model that simulates the migration routes, timing and energy budgets of individual birds under dynamic weather and land surface conditions. Our model incorporates biophysical constraints, individual bird energy status, bird behavior, and flight aerodynamics. We model the speed, direction, and timing of individual birds moving through a user specified Lagrangian grid. The model incorporates environmental properties including wind speed and direction, topography, dynamic hydrologic properties of the landscape, and environmental suitability. The model is driven by important variables estimated from satellite observations of the land surface, by data assimilation products from weather and climate models, and biological field data. We illustrate the use of the model to study the impact of both short- and long-term environmental variatios, e.g. climate, drought, anthropogenic, on migration timing (phenology), spatial pattern, and fitness (survival and reproductive success). We present several theoretical simulations of the spring migration of Pectoral Sandpiper (Calidris melanotos) in North America with emphasis on the Central flyway from the Gulf of Mexico to Alaska.

Smith, James↗
NASA NTRS2015

Relativistic Electron Response to the Combined Magnetospheric Impact of a Coronal Mass Ejection Overlapping with a High-Speed Stream: Van Allen Probes Observations

During early November 2013, the magnetosphere experienced concurrent driving by a coronal mass ejection (CME) during an ongoing high-speed stream (HSS) event. The relativistic electron response to these two kinds of drivers, i.e., HSS and CME, is typically different, with the former often leading to a slower buildup of electrons at larger radial distances, while the latter energizing electrons rapidly with flux enhancements occurring closer to the Earth. We present a detailed analysis of the relativistic electron response including radial profiles of phase space density as observed by both Magnetic Electron and Ion Sensor (MagEIS) and Relativistic Electron Proton Telescope instruments on the Van Allen Probes mission. Data from the MagEIS instrument establish the behavior of lower energy (<1 MeV) electrons which span both intermediary and seed populations during electron energization. Measurements characterizing the plasma waves and magnetospheric electric and magnetic fields during this period are obtained by the Electric and Magnetic Field Instrument Suite and Integrated Science instrument on board Van Allen Probes, Search Coil Magnetometer and Flux Gate Magnetometer instruments on board Time History of Events and Macroscale Interactions during Substorms, and the low-altitude Polar-orbiting Operational Environmental Satellites. These observations suggest that during this time period, both radial transport and local in situ processes are involved in the energization of electrons. The energization attributable to radial diffusion is most clearly evident for the lower energy (<1 MeV) electrons, while the effects of in situ energization by interaction of chorus waves are prominent in the higher-energy electrons.

Magnetosphere↗
NASA NTRS2016

Budget of Turbulent Kinetic Energy in a Shock Wave Boundary-Layer Interaction

Implicit large-eddy simulation (ILES) of a shock wave/boundary-layer interaction (SBLI) was performed. Quantities present in the exact equation of the turbulent kinetic energy transport were accumulated and used to calculate terms like production, dissipation, molecular diffusion, and turbulent transport. The present results for a turbulent boundary layer were validated by comparison with direct numerical simulation data. It was found that a longer development domain was necessary for the boundary layer to reach an equilibrium state and a finer mesh resolution would improve the predictions. In spite of these findings, trends of the present budget match closely with that of the direct numerical simulation. Budgets for the SBLI region are presented at key axial stations. These budgets showed interesting dynamics as the incoming boundary layer transforms and the terms of the turbulent kinetic energy budget change behavior within the interaction region.

shock wave/boundary-layer interaction↗
NASA NTRS2019

Astro2020 APC White Paper Project: The Simons Observatory

The Simons Observatory (SO) is a ground-based cosmic microwave background (CMB) experiment sited on Cerro Toco in the Atacama Desert in Chile that promises to provide breakthrough discoveries in fundamental physics, cosmology, and astrophysics. Supported by the Simons Foundation, the Heising-Simons Foundation, and with contributions from collaborating institutions, SO will see first light in 2021 and start a five year survey in 2022. SO has 287 collaborators from 12 countries and 53 institutions, including 85 students and 90 postdocs. The SO experiment in its currently funded form (‘SO-Nominal’) consists of three 0.4 m Small Aperture Telescopes (SATs) and one 6 m Large Aperture Telescope (LAT). Optimized for minimizing systematic errors in polarization measurements at large angular scales, the SATs will perform a deep, degree-scale survey of 10% of the sky to search for the signature of primordial gravitational waves. The LAT will survey 40% of the sky with arc-minute resolution. These observations will measure (or limit) the sum of neutrino masses, search for light relics, measure the early behavior of Dark Energy, and refine our understanding of the intergalactic medium, clusters and the role of feedback in galaxy formation. With up to ten times the sensitivity and five times the angular resolution of the Planck satellite, and roughly an order of magnitude increase in mapping speed over currently operating (“Stage 3”) experiments, SO will measure the CMB temperature and polarization fluctuations to exquisite precision in six frequency bands from 27 to 280 GHz. SO will rapidly advance CMB science while informing the design of future observatories such as CMB-S4. Construction of SO-Nominal is fully funded, and operations and data analysis are funded for part of the planned five-year observations. We will seek federal funding to complete the observations and analysis of SO-Nominal, at the $25M level. The SO has a low risk and cost efficient upgrade path – the 6 m LAT can accommodate almost twice the baseline number of detectors and the SATs can be duplicated at low cost. We will seek funding at the $75M level for an expansion of the SO (‘SO-Enhanced’) that fills the remaining focal plane in the LAT, adds three SATs, and extends operations by five years, substantially improving our science return. By this time SO may be operating as part of the larger CMB-S4 project. This white paper summarizes and extends material presented in, which describes the science goals of SO-Nominal, and which describe the instrument design.

Abitbol, Maximilian H.↗
NASA NTRS1976

Energy Conversion Alternatives Study (ECAS), Westinghouse phase 1. Volume 2: Materials considerations

Extensive studies are presented which were carried out on materials behavior in nine advanced energy conversion systems employing coal and coal-derived fuels. The areas of materials behavior receiving particular attention in this regard are: (1) fireside corrosion and erosion in boiler and heat exchanger materials, (2) oxidation and hot corrosion of gas turbine materials, (3) liquid metal corrosion and mass transport, (4) high temperature steam corrosion, (5) compatability of materials with coal slag and MHD seed, (6) reaction of materials with impure helium, (7) allowable stresses for boiler and heat exchanger materials, (8) environmental effects on mechanical properties, and (9) liquid metal purity control and instrumentation. Such information was then utilized in recommending materials for use in the critical components of the power systems, and at the same time to identify materials problem areas and to evaluate qualitatively the difficulty of solving those problems. Specific materials recommendations for critical components of the nine advanced systems under study are contained in summary tables.

Thomas, D. E.↗
DOE OSTI2020

Atmospheric Modeling to Enable Prediction of Golden Eagle Interactions with Wind Power Plants

This panel will explore the use of technologies and methods that enhance our understanding of eagle behavior in and near wind energy facilities. The decreasing costs of tracking technologies and substantial computational capabilities are allowing for finer resolution and confidence of eagle observations and the modeling of such datasets increase our understanding of their movements and use of airspace and underlying landscapes. Behavior ecologists' intrinsic knowledge of eagle behavior can augment and further enhance inferences from technology-derived information alone, e.g., GPS, camera, radar, etc. The panel will discuss the state of science and, given the cost-effective tools available, what research objectives are emerging to better assess and reduce wind-eagle risk. The discussion will focus on the following areas: Integrating Behavioral and Quantitative Ecologist perspectives of bald eagle and golden eagle behavior and wind energy risk; Regional-scale vs. facility-scale investigations of bald eagle and golden eagle use of airspace. For example, avoidance behavior to assess risk at facility-scale, and eagle use of landscapes, e.g., territories, nesting, and life-cycle behavior; Bald eagle and golden eagle use of airspace and nexus with atmospheric flow dynamics of wind energy generation; GPS, biomonitoring, tracking camera, radar, and other tools/techniques for deepening the knowledge of eagle behavior in and around wind farms.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2020

Battery Electric Vehicle Eco-Cooperative Adaptive Cruise Control in the Vicinity of Signalized Intersections

This study develops a connected eco-driving controller for battery electric vehicles (BEVs), the BEV Eco-Cooperative Adaptive Cruise Control at Intersections (Eco-CACC-I). The developed controller can assist BEVs while traversing signalized intersections with minimal energy consumption. The calculation of the optimal vehicle trajectory is formulated as an optimization problem under the constraints of (1) vehicle acceleration/deceleration behavior, defined by a vehicle dynamics model; (2) vehicle energy consumption behavior, defined by a BEV energy consumption model; and (3) the relationship between vehicle speed, location, and signal timing, defined by vehicle characteristics and signal phase and timing (SPaT) data shared under a connected vehicle environment. The optimal speed trajectory is computed in real-time by the proposed BEV eco-CACC-I controller, so that a BEV can follow the optimal speed while negotiating a signalized intersection. The proposed BEV controller was tested in a case study to investigate its performance under various speed limits, roadway grades, and signal timings. In addition, a comparison of the optimal speed trajectories for BEVs and internal combustion engine vehicles (ICEVs) was conducted to investigate the impact of vehicle engine types on eco-driving solutions. Lastly, the proposed controller was implemented in microscopic traffic simulation software to test its networkwide performance. The test results from an arterial corridor with three signalized intersections demonstrate that the proposed controller can effectively reduce stop-and-go traffic in the vicinity of signalized intersections and that the BEV Eco-CACC-I controller produces average savings of 9.3% in energy consumption and 3.9% in vehicle delays.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Using In Situ High-Energy X-ray Diffraction to Quantify Electrode Behavior of Li-Ion Batteries from Extreme Fast Charging

Extreme fast charging (XFC, =15 min charging time) of Li-ion batteries (LIBs) has been proposed as an immediate target to increase the commercial appeal of electric vehicles. However, XFC of LIBs is associated with the degradation of battery performance and safety concerns. Quantitative and simultaneous characterization of various components during cell degradation represents a major experimental challenge. In this work, we outline a methodology for the use of spatially resolved, high-energy X-ray diffraction as a quantitative, in situ method of mapping the degradation of LIBs. We use this approach to study the battery cell capacity loss, both locally (mm scale) and globally over the entire cell (cm scale). Specifically, our workflow allows us to quantify the total amount of plated Li on the anode, as well as its spatial correlation to the structural properties of the anode and cathode. The method complements existing optical methods to resolve the spatial heterogeneity of local degradation mechanisms such as Li plating and provides simultaneous insights into concomitant anode state-of-charge variability. We apply it to commercially relevant single-layer pouch cells with the graphite anode and the LiNi 0.5 Mn 0.3 Co 0.2 O 2 cathode. Our results show that Li plating occurs heterogeneously on the graphite anode and that it is spatially correlated to the extent of anode lithiation. In this work, we anticipate that the described workflow will allow for understanding multiscale degradation in energy-storage devices beyond LIBs, where quantitative analysis at a local and global length scale can be performed without the necessity to tear down the device, due to the applicability of high-energy X-rays to probe in situ degradation.

25 ENERGY STORAGE↗
DOE OSTI2026

Preliminary neutronic and thermal analysis of Inertial Fusion Energy systems with a focus on thick liquid wall concepts

This paper provides an assessment of the neutronic behavior of Inertial Fusion Energy systems using the Serpent 2 Monte Carlo code. The study explores different types of reactor concepts, including dry-wall and thick liquid wall systems. In particular, it characterizes the tritium breeding and energy multiplication performance, as well as the effect of long-term irradiation on structural materials. For this purpose, the displacement per atom (DPA) and the gas production rate in structural materials are calculated. A simplified geometry with varying geometrical parameters is used as a representation for the different kinds of devices. Additionally, the case of the HYLIFE-II concept is used to assess modeling inaccuracies arising from certain approximations. A comparison between the simplified geometry and a realistic one is performed, thanks to Serpent’s capability to run transport calculations on unstructured meshes. The study then addresses the impact of these discrepancies on the temperature distribution in the first wall using the GeN-Foam code for conjugate heat transfer analysis. The results highlight the necessity to consider the heterogeneous nature of the liquid wall, as simplified models tend to underestimate radiation damage metrics and heat loads.

Conjugate heat transfer↗
DOE OSTI2020

Evaluating Energy Efficiency Opportunities from Connected and Automated Vehicle Deployments Coupled with Shared Mobility in California

Connected and Automated Vehicles (CAVs) can be considered to be a disruptive transportation technology, with the potential to significantly improve overall transportation system efficiency; however, CAVs may increase induce vehicle miles traveled (VMT) and bring on greater energy consumption. Further, shared mobility is another disruptive transportation event that is reshaping our travel patterns. The primary goal of this project was to extensively collect data from vehicles and associated infrastructure equipped with CAV technologies from both real-world experiments and simulation studies mainly deployed in California, and develop a comprehensive framework for evaluating energy efficiency opportunities from large-scale (e.g., statewide) introduction of CAVs and a wide deployment of shared mobility systems in a variety of scenarios. To quantify the combined impact of CAV and shared mobility on travel behavior, traffic performance, and energy efficiency, a unique mesoscopic simulation-based model was developed for mobility and energy efficiency evaluation considering these disruptive transportation technologies. As a complement to existing studies on nationwide evaluation of CAVs’ energy impacts, this project was focused on data collection efforts and CAV applications under congested traffic environments that are frequently experienced on a massive scale across the major metropolitan areas in California. Extensive real-world data collection supplemented with simulation studies were conducted to cover a variety of CAV and shared mobility scenarios, particularly on scenarios less-explored in the existing research. Another key component of this project was to consider the interaction between different CAV technologies and shared mobility models, and the compound effect on energy efficiency. A comprehensive modeling suite was developed to quantify the impact of new mobility technologies on travel behavior and traffic performance. The developed modeling framework includes an energy intensity module, mode choice module and activity generation module that are integrated into an agent-based BEAM simulation platform to perform impact analysis based on a variety of scenarios. In addition, the RouteE model has been upgraded to incorporate the impact of CAVs on traffic flow, VMT and energy intensity, using micro-simulation data collected from both freeways and urban arterials. A novel fundamental influencing factor (FIF) mode choice model was developed to link CAV and shared mobility components with travel behaviors, and adapted into the BEAM-centered model framework. A statewide energy inventory was constructed under various CAV technology deployment scenarios by incorporating datasets and models for predicting vehicle market share and vehicle usage, which are tightly associated with the penetration of shared mobility systems. Based applying this modeling suite to a calibrated network in Riverside California, it was found that cooperative automated driving in general will improve mobility, but automated vehicles, even when deployed in a shared autonomous fleet, will likely bring an increase of VMT (up to 36%) due to mode shifts and deadheading. Ride-hailing vehicles typically have better energy efficiency and a higher share of electric vehicles, which helps offset the negative impact from VMT increases when estimating the system-level energy consumption. In general, simulation results show a 6% increase in energy consumption for the scenarios with an increasing shift to ride-hailing modes. The statewide analysis based on the National Household Travel Survey (NHTS) sample data is consistent with the findings from the Riverside network and validate the developed clustering-prediction modeling methodology. The outcomes from this project will help close the knowledge gap on recognizing the potential performance and energy impacts of a broad deployment of CAV and shared mobility technologies across a wide range of roadway infrastructure with varying levels of congestion. Results from this project: 1) will support policymakers in steering CAV development and deployment towards an energy favorable direction; 2) reduce uncertainties in estimating energy saving opportunities from new mobility technologies and services; 3) increase the confidence of CAV technology investors both on the infrastructure side (i.e., transportation agencies) and on the vehicle side (i.e., OEMs); and 4) expedite the deployment of energy-efficient CAV and shared mobility applications.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2010

Implication of the Observable Spectral Cutoff Energy Evolution in XTE J1550-564

The physical mechanisms responsible for production of the non-thermal emission in accreting black holes should be imprinted in the observational appearances of the power law tails in the X-ray spectra from these objects. Variety of spectral states observed from galactic black hole binaries by it Rossi X-ray Timing Explorer (RXTE) allow examination of the photon upscattering under different accretion regimes. We revisit of RXTE data collected from the black hole X-ray binary XTE J1550-564 during two periods of X-ray activity in 1998 and 2000 focusing on the behavior of the high energy cutoff of the power law part of the spectrum. For the 1998 outburst the Iran- sition from the low-hard state to the intermediate state was accompanied by a gradual decrease in the cutoff energy which then showed a sharp reversal to a clear increasing trend during the further evolution towards the very high and high-soft states. However, the 2000 outburst showed only the decreasing part of this pattern. Notably, the photon indexes corresponding to the cutoff increase for the 1998 event are much higher than the index values reached during the 2000 rise transition. We attribute this difference in the cutoff' energy behav- for to the different partial contributions of the thermal and non-thermal (bulk motion) Comptonization in photon upscattering. Namely, during the 1998 event the higher accretion rate presumably provided more cooling to the Comptonizing media and thus reducing the effectiveness of the thermal upscattering process. Under these conditions the bulk motion takes a leading role in boosting the input soft photons. Monte Carlo simulations of the The physical mechanisms responsible for production of the non-thermal emission in accreting black holes should be imprinted in the observational apperances of the power law tails in the X-ray spectra from these objects. Variety of spectral states observed from galactic black hole binaries by it Rossi X-ray Timing Explorer (RXTE) allow examination of the photon upscattering under different accretion regimes. We revisit of RXTE data collected from the black hole X-ray binary XTE J1550-564 during two periods of X-ray activity in 1998 and 2000 focusing on the behavior of the high energy cutoff of the power law part of the spectrum. For the 1998 outburst the Iran- sition from the low-hard state to the intermediate state was accompanied by a gradual decrease in the cutoff energy which then showed a sharp reversal to a clear increasing trend during the further evolution towards the very high and high-soft states. However, the 2000 outburst showed only the decreasing part of this pattern. Notably, the photon indexes corresponding to the cutoff increase for the 1998 event are much higher than the index values reached during the 2000 rise transition. We attribute this difference in the cutoff' energy behav- for to the different partial contributions of the thermal and non-thermal (bulk motion) Comptonization in photon upscattering. Namely, during the 1998 event the higher accretion rate presumably provided more cooling to the Comptonizing media and thus reducing the effectiveness of the thermal upscattering process. Under these conditions the bulk motion takes a leading role in boosting the input soft photons. Monte Carlo simulations of the Comptonization in a bulk motion region near an accreting black hole by Laurent & Titarchuk (2010) strongly support this scenario. strongly support this scenario

Titarchuk, Lev↗
DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.'s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U parameter for the 5f electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl3) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations: A comparative study with three dispersion models

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl 3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.’s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U param eter for the 5$f$ electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl 3 ) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1994

Thermal desorption of CO and H2 from degassed 304 and 347 stainless steel

Thermal desorption spectroscopy (TDS), along with Auger electron spectroscopy, was used to study the desorption of H2 and CO from baked 304 and 347 stainless-steel samples exposed only to residual gases. Both 347 and 304 samples gave identical TDS spectra. The spectra for CO contained a sharp leading peak centered in the temperature range 410-440C and an exponentially increasing part for temperatures higher than 500C, with a small peak around 600C appearing as a shoulder. The leading peak followed a second-order desorption behavior with an activation energy of 28+/-2 kcal/mol, suggesting that the rate-limiting step for this peak is most likely a surface reaction that produces the CO molecules in the surface layer. The amount of desorbed CO corresponding to this peak was approximately 0.5X10(exp 14) molecules/cm(exp 2) . The exponentially rising part of the CO spectrum appeared to originate from a bulk diffusion process. The TDS spectrum for H2 consisted of a main peak centered also in the temperature range 410-440C, with two small peaks appearing as shoulders at approximately 500 and 650C. The main peak in this case also displayed a second-order behavior with an activation energy of 14+/-2 kcal/mol. The amount of desorbed H2, approximately 1.9X 10(exp 15) molecules/cm(exp 2) , appeared to be independent of the concentration of hydrogen in the bulk, indicating that the majority of the desorbed H2 originated from the surface layer.

Rezaie-Serej, S.↗