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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Preliminary Study on TRISO Fuel Cross Section Generation

Cross section self-shielding methodologies for TRISO fuel were assessed to provide accurate multigroup cross sections for a high-fidelity reactor physics code so that the code is able to accurately model and simulate advanced reactors with TRISO fuel. Initially, the two existing methodologies (the SCALE method and the Sanchez-Pomraning method) were studied and implemented to MC2-3 for detailed performance tests. Additionally, a new spatial self-shielding method, named the iterative local spatial self-shielding (ILSS) method, for particulate fuels was developed based on the disadvantage factor and implemented to MC2-3 as well. The new method approximately accounts for the effect of randomly distributed particles on the particle shadowing effect using a homogenized compact region surrounding a particle of interest at the center. The self-shielded cross sections of the particle at the center are determined iteratively since the cross sections of the homogenized compact region are calculated using them. For the energy range above 100 keV where the fuel-to-moderator ratio is more important than the random distribution of particles, a single particle unit-cell model is used by preserving the average amount of moderator per fuel particle in the system. The three self-shielding methods implemented in MC2-3 were tested using numerical benchmark problems made based on fuel compact problems of a prismatic-type very high temperature reactor. Test results indicated that the ILSS method produced slightly better results than the SCALE and Sanchez-Pomraning methods, compared to the Serpent-2 Monte Carlo results obtained with 25 independent random particle configurations. The SCALE and Sanchez-Pomraning methods tend to underestimate the heterogeneity effect by 150 and 100 pcm, respectively, while the new ILSS method overestimates the heterogeneity effect by 70 pcm. In future, the new self-shielding method will be extended to perform pebble calculations and compare results with those from the SCALE and Sanchez-Pomraning methods. Furthermore, the new method will be optimized for practical applications to on-the-fly resonance treatment for lattice or whole-core calculations for advanced reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

3D Integrated Sensing Solutions

We will present the proposed research project to develop 3D-integrated sensors using advanced manufacturing capability for novel sensors, heterogeneously integrated with energy efficient readout circuits. The lack of precision timing in particle tracking detectors and the absence of low power, high throughput communications solutions to read them out limits progress in multiple fields of fundamental science. The aim of the project is to develop technology to enable large-scale particle detectors with 3D-integrated ASIC designs to simultaneously achieve 10 μm position resolution and 10 ps precision timing, with low-power consumption and high throughput rates. This research program leverages the unique combination of facilities and cross-disciplinary expertise of scientists and engineers at SLAC, FNAL, and LLNL and industrial partners.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1986

Crystallization sequences of Ca-Al-rich inclusions from Allende - The effects of cooling rate and maximum temperature

The crystallization sequences, mineral chemistries, and textures resulting from the cooling in air from 1275-1580 C to below 100 C at rates between 0.5 and 100 c/hr of an average Type B Ca-Al-rich inclusion composition are investigated. Comparison of experimental results with petrographic observations of Type B CaIs indicates that most inclusions were partially melted and then cooled at rates of the order of a few tenths to tens of degrees per hour, with maximum temperatures of about 1400 C suggested for intermediate Type B Allende inclusions. Data are consistent with the drag heating of particles falling though nebular gas, heating in nebular shock fronts, or other thermal heterogeneities in the early nebula allowing time scales for heating of CAIs much shorter than those for the nebular cloud as a whole.

Stolper, E.↗
NASA NTRS1994

Two-dimensional simulation of Pinatubo aerosol and its effect on stratospheric ozone

This paper presents time-dependent simulations of the response of the stratosphere to the injection into the atmosphere of massive amounts of sulfur during the eruption of Mt. Pinatubo (The Philippines) in June 1991. The study is based on a coupled two-dimensional chemical-dynamical-radiative model to which a microphysical model for sulfate aerosol formation and fate has been added. The study suggests that, during the first year (July 1991 to June 1992) following the volcanic eruption, the observed changes in the ozone amount integrated between 65 deg S and 65 deg N were caused primarily by changes in the meridional circulation (associated with heating by the volcanic cloud in the tropics) and in the photolysis rate of molecules such as ozone (associated with backscattering of light by the cloud). During the second year after the eruption, as the aerosol was dispersed at all latitudes and, in particular, reached the polar region, the largest contribution to ozone reduction resulted from the heterogeneous chemical conversion of N2O5 and ClONO2 on the surface of the aerosol particles. The conversion of the latter compound, and hence the magnitude of the calculated ozone depletion, is highly dependent on the temperature in the lower stratosphere. Despite the fact that the surface area provided by aerosol particles decreased during the second year following the eruption, the calculated ozone depletion remained significant because the conversion of N2O5 is insensitive to the aerosol surface area density for values larger than 1-10 sq microns/cu cm (depending on latitude). The predicted reduction in ozone at 20 km in March during the third year (July 1993 to June 1994) of the model integration is smaller by a factor of 2 than it was during the second year.

Tie, Xuexi↗
NASA NTRS1996

Computer Modeling of Non-Isothermal Crystallization

A realistic computer model for simulating isothermal and non-isothermal phase transformations proceeding by homogeneous and heterogeneous nucleation and interface-limited growth is presented. A new treatment for particle size effects on the crystallization kinetics is developed and is incorporated into the numerical model. Time-dependent nucleation rates, size-dependent growth rates, and surface crystallization are also included. Model predictions are compared with experimental measurements of DSC/DTA peak parameters for the crystallization of lithium disilicate glass as a function of particle size, Pt doping levels, and water content. The quantitative agreement that is demonstrated indicates that the numerical model can be used to extract key kinetic data from easily obtained calorimetric data. The model can also be used to probe nucleation and growth behavior in regimes that are otherwise inaccessible. Based on a fit to data, an earlier prediction that the time-dependent nucleation rate in a DSC/DTA scan can rise above the steady-state value at a temperature higher than the peak in the steady-state rate is demonstrated.

Kelton, K. F.↗
NASA NTRS2024

Mineral Dust Optical Properties for Remote Sensing and Global Modeling: A Review

Dust plays a key role in many Earth system processes and is ubiquitous in the Martian atmosphere. Various intensive field campaigns, laboratory analyses, space-based remote sensing missions, and global modeling efforts aim to characterize dust optical properties. This is a bountiful time for dust scientists, and yet the interpretation of retrievals and comparison to models remains complicated by various conflicting assumptions that are part of each algorithm. For example, the conversion of satellite radiance measurements into products like aerosol optical depth for model evaluation depends upon aerosol properties like particle size and shape that are often prescribed and not part of the retrieval. Conversely, the model calculation of aerosol optical depth often uses different assumptions. The goal of this review is to first document algorithmic assumptions by various satellite retrieval products and models, and identify where there is consistency and where there are differences. In general, the differences documented in this paper reflect uncertainties resulting from incomplete observational characterization of dust aerosols and limitations in our understanding. Second, we note what observations might reduce uncertainties in our knowledge and bring greater consistency to retrievals and models, allowing for a more rigorous and harmonious comparison. The lack of comprehensive and realistic shape models for dust is an outstanding issue, such that closure between forward modeling from particle refractive index, shape, and size and observed optical properties cannot be achieved. Limitations in the computational methods that must be applied to model scattering from complex shapes also makes accurate optical modeling for dust challenging. Field observations indicate the persistence of coarse and giant dust particles at higher altitudes and farther downwind from their source than previously expected. Remote sensing retrieval algorithms based on observations at visible wavelengths have limited sensitivity to these particles and generally do not consider them, although a recent product based on longwave radiances is encouraging. Current measurements of the refractive index of bulk dust and fundamental dust minerology components such as hematite vary widely, inhibiting attempts to represent the variability in dust optical properties and forcing, as expected from different major dust source regions on Earth that have varying mineralogical composition. Some remote sensing retrieval algorithms allow for limited refractive index variability in their inversion solutions through mixing with other fine mode aerosol models, or optimizing the single scattering albedo, but Earth system models surveyed for this paper assume a globally uniform, size-invariant refractive index. Although no Martian dust samples have yet been returned to Earth, remote sensing observations indicate that Martian dust is globally homogenous in composition, and a single spectral refractive index assumption has been widely adopted to represent Martian dust. The lack of comprehensive, statistically representative measurements of dust particle microphysical properties (size distribution, morphology, complex index of refraction spectra, internal structure heterogeneity), and the resulting optical properties, limits our ability to verify the fidelity of these assumptions. A chain of measurements is needed, ranging from characterizing individual dust mineralogy components (e.g., pure hematite and goethite) to in situ sampling of complex atmospheric aerosol mixtures. Such results could be applied to both remote sensing retrievals that characterize the optical properties of the total aerosol burden in the atmosphere from total radiance measurements, and to global models that represent the total aerosol burden in the atmosphere by building it up from the balance of individual aerosol sources and sinks.

Aeolian dust↗
DOE OSTI2022

XE-100 modeling and simulation for neutronic analysis in MCNP6.2

XE-100 is a generation IV helium-cooled, graphite-moderated, pebble-bed reactor (HTGR). As part of the pathway toward a conceptually designing and licensing this reactor, an independent Monte Carlo model was created in MCNP6.2, and several distinct neutronic analyses were then performed. The double heterogeneity of TRISO fuel within graphite pebbles introduces unique modeling challenges related to particle and pebble clipping. The results show that for neutron and photon heating of ex-core components such as the reflector, RCSS, core barrel (CB), the model that contains clipping produces higher heating values. It is therefore concluded that removing clipping via compression of the particles and pebbles within the model distributes the neutrons and gammas preferentially toward the core center, and reduces the heating that is experienced toward the reactor periphery. Thus, the most conservative model for ex-core heating contains particle and pebble clipping. Also presented are results on the impact of chamfers that exist on the corners of graphite reflector blocks. As these chamfers could potentially create streaming paths, the neutron and gamma flux from the core to the CB were analyzed. It was determined that the chamfers do not significantly impact the neutron or gamma signatures on the CB, in that the shape of the neutron and photon flux on a detector imposed on the CB shows no preferential streaming path. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Fuel performance analysis of fully-resolved TRISO compact

The TRi-structural ISOtropic (TRISO) fuel multilayered coating structure offers multiple barriers to fission product release, enhancing safety and performance. The heterogeneous nature of TRISO fuel compacts, comprising thousands of randomly distributed coated fuel particles embedded in a graphite matrix, creates intricate stress fields and thermal gradients that cannot be accurately modeled using simplified one-dimensional or homogenized approaches. Consequently, three-dimensional modeling enables the prediction of fuel compact dimensional changes, internal pressure buildup, and fission product transport pathways under diverse irradiation and thermal conditions. This capability facilitates detailed analysis of particle-to-particle interactions, matrix cracking mechanisms, and the statistical distribution of coating failures, which directly impact fuel performance and safety margins. This capability is particularly critical for advanced reactors, such as high-temperature gas-cooled reactors and other Generation IV reactor designs where TRISO fuel operates at elevated temperatures and burn-up levels. This work introduces a novel method to generate an optimized packing of TRISO compacts and a complete 3D mesh with random distribution of TRISO particles, which are discretized into each coating component layer.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Solution-phase sample-averaged single-particle spectroscopy of quantum emitters with femtosecond resolution

Here, the development of many optical quantum technologies depends on the availability of solid-state single quantum emitters with near-perfect optical coherence. However, a standing issue that limits systematic improvement is the significant sample heterogeneity and lack of mechanistic understanding of microscopic energy flow at the single emitter level and ultrafast timescales. Here we develop solution-phase single-particle pump-probe spectroscopy with photon correlation detection that captures sample-averaged dynamics in single molecules and/or defect states with unprecedented clarity at femtosecond resolution. We apply this technique to single quantum emitters in two-dimensional hexagonal boron nitride, which suffers from significant heterogeneity and low quantum efficiency. From millisecond to nanosecond timescales, the translation diffusion, metastable-state-related bunching shoulders, rotational dynamics, and antibunching features are disentangled by their distinct photon-correlation timescales, which collectively quantify the normalized two-photon emission quantum yield. Leveraging its femtosecond resolution, spectral selectivity and ultralow noise (two orders of magnitude improvement over solid-state methods), we visualize electron-phonon coupling in the time domain at the single defect level, and discover the acceleration of polaronic formation driven by multi-electron excitation. Corroborated with results from a theoretical polaron model, we show how this translates to sample-averaged photon fidelity characterization of cascaded emission efficiency and optical decoherence time. Our work provides a framework for ultrafast spectroscopy in single emitters, molecules, or defects prone to photoluminescence intermittency and heterogeneity, opening new avenues of extreme-scale characterization and synthetic improvements for quantum information applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mesoscale Effects of Composition and Calendering in Lithium-Ion Battery Composite Electrodes

Macrohomogeneous battery models are widely used to predict battery performance, necessarily relying on effective electrode properties, such as specific surface area, tortuosity, and electrical conductivity. While these properties are typically estimated using ideal effective medium theories, in practice they exhibit highly non-ideal behaviors arising from their complex mesostructures. In this paper, we computationally reconstruct electrodes from X-ray computed tomography of 16 nickel–manganese–cobalt-oxide electrodes, manufactured using various material recipes and calendering pressures. Due to imaging limitations, a synthetic conductive binder domain (CBD) consisting of binder and conductive carbon is added to the reconstructions using a binder bridge algorithm. Reconstructed particle surface areas are significantly smaller than standard approximations predicted, as the majority of the particle surface area is covered by CBD, affecting electrochemical reaction availability. Finite element effective property simulations are performed on 320 large electrode subdomains to analyze trends and heterogeneity across the electrodes. Significant anisotropy of up to 27% in tortuosity and 47% in effective conductivity is observed. Electrical conductivity increases up to 7.5× with particle lithiation. We compare the results to traditional Bruggeman approximations and offer improved alternatives for use in cell-scale modeling, with Bruggeman exponents ranging from 1.62 to 1.72 rather than the theoretical value of 1.5. We also conclude that the CBD phase alone, rather than the entire solid phase, should be used to estimate effective electronic conductivity. This study provides insight into mesoscale transport phenomena and results in improved effective property approximations founded on realistic, image-based morphologies.

25 ENERGY STORAGE↗
NASA NTRS1995

Spectroscopic Evidence Against Nitric Acid Trihydrate in Polar Stratospheric Clouds

Heterogeneous reactions on polar stratospheric clouds (PSC's) play a key role in the photochemical mechanism thought to be responsible for ozone depletion in the Antarctic and Arctic. Reactions of PSC particles activate chlorine to forms that are capable of photochemical ozone destruction, and sequester nitrogen oxides (NOx) that would otherwise deactivate the chlorine. Although the heterogeneous chemistry is now well established, the composition of the clouds themselves is uncertain. It is commonly thought that they are composed of nitric acid trihydrate, although observations have left this question unresolved. Here we reanalyse infrared spectra of type 1 PSCs obtained in Antarctica in September 1987, using recently measured optical constants of the various compounds that might be present in PSCs. We find these PSCs were not composed of nitric acid trihydrate but instead had a more complex compositon, perhaps that of a ternary solution. Because cloud formation is sensitive to their composition, this finding will alter our understanding of the locations and conditions in which PSCs form. In addition, the extent of ozone loss depends on the ability of the PSCs to remove NOx permanently through sedimentation, The sedimentation rates depend on PSC particle size which in turn is controlled by the composition and formation mechanism.

Toon, Owen B.↗
DOE OSTI2024

Geant4 Introduction and Applications Workshop

This workshop talk overviews "Introduction to Geant4 simulation toolkit" which is consist of 1) Geant4 physics coverage, 2) Connecting to external physics engines such as Penelope and FLUKA and 3) Prospect toward heterogeneous computing with GPUs.

43 PARTICLE ACCELERATORS↗
NASA NTRS1988

Formation of agglutinate-like particles in an experimental regolith

Agglutinate-like particles composed predominantly of glass were produced from a fragmental gabbro target that was repetitively impacted by Ni-alloy projectiles. The experimental glasses are much more heterogeneous in composition than their lunar counterparts, and they are dominated by incomplete mixing of melted component minerals and by plagioclase-rich compositions. Most of the particles are found to be highly enriched in feldspar and to be sustantially fractionated relative to the initial bulk target. It is suggested that fractionation trends within lunar agglutinitic glasses may be partly due to phase-specific melting.

See, Thomas H.↗
DOE OSTI2023

Generic two-phase coexistence in a type-2 Schloegl model for autocatalysis on a square lattice: Analysis via heterogeneous master equations

Schloegl's second model (also known as the quadratic contact process) on a square lattice involves spontaneous annihilation of particles at lattice sites at rate p, and their autocatalytic creation at unoccupied sites with n ≥ 2 occupied neighbors at rate k n . Here, kinetic Monte Carlo (KMC) simulation reveals that these models exhibit a nonequilibrium discontinuous phase transition with generic two-phase coexistence: the p value for equistability of coexisting populated and vacuum states, p eq (S), depends on the orientation or slope, S, of a planar interface separating those phases. The vacuum state displaces the populated state for p > eq (S), and the opposite applies for p < p eq (S) for 0 < S < ∞. The special “combinatorial” rate choice k n = n(n–1)/12 facilitates an appealing simplification of the exact master equations for the evolution of spatially heterogeneous states in the model, which aids analytic investigation of these equations via hierarchical truncation approximations. Truncation produces coupled sets of lattice differential equations which can describe orientation-dependent interface propagation and equistability. The pair approximation predicts that p eq (max) = p eq (S = 1) = 0.09645 and p eq (min) = p eq (S → ∞) = 0.08827, values deviating less than 15% from KMC predictions. In the pair approximation, a perfect vertical interface is stationary for all p < p eq (S = ∞) = 0.08907, a value exceeding p eq (S → ∞). One can regard an interface for large S → ∞ as a vertical interface decorated with isolated kinks. For p < p eq (S = ∞), the kink can move in either direction along this otherwise stationary interface depending upon p, but for p = p eq (min) the kink is also stationary.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1995

Spectroscopic Evidence Against Nitric Acid Trihydrate in Polar Stratospheric Clouds

Heterogeneous reactions on polar stratospheric clouds (PSC's) play a key role in the photochemical mechanisms thought to be responsible for ozone depletion in the Antarctic and the Arctic. Reactions on PSC particles activate chlorine to forms that are capable of photochemical ozone destruction, and sequester nitrogen oxides (NOx) that would otherwise deactivate the chlorine. Although the heterogeneous chemistry is now well established, the composition of the clouds themselves is uncertain. It is commonly thought that they are composed of nitric acid trihydrate, although observations have left this question unresolved. Here we reanalyse infrared spectra of type I PCS's obtained in Antarctica in September 1987, using recently measured optical constraints of the various compounds that might be present in PSC's. We find that these PSC's were not composed of nitric acid trihydrate but instead had a more complex composition perhaps that of a ternary solution. Because cloud formation is sensitive to their composition, this finding will alter our understanding of the locations and conditions in which PSCs form. In addition, the extent of ozone loss depends on the ability of the PSC's to remove NOx permanently through sedimentation. The sedimentation rates depend on PSC particle size which in turn is controlled by the composition and formation mechanism.

Toon, Owen B.↗
DOE OSTI2024

Precision Calcination Mechanism of CaCO 3 to High-Porosity Nanoscale CaO CO 2 Sorbent Revealed by Direct In Situ Observations

Deploying energy storage and carbon capture at scale is hindered by the substantial endothermic penalty of decomposing CaCO 3 to CaO and CO 2 , and the rapid loss of CO 2 absorption capacity by CaO sorbent particles due to sintering at the high requisite decomposition temperatures. The decomposition reaction mechanism underlying sorbent deactivation remains unclear at the atomic level and nanoscale due to past reliance on postmortem characterization methods with insufficient spatial and temporal resolution. Thus, elucidating the important CaCO 3 decomposition reaction pathway requires direct observation by time-resolved (sub-)nanoscale methods. Here, chemical and structural dynamics during the decomposition of CaCO 3 nanoparticles to nanoporous CaO particles comprising high-surface-area CaO nanocrystallites are examined. Comparing in situ transmission electron microscopy (TEM) and synchrotron X-ray diffraction experiments gives key insights into the dynamics of nanoparticle calcination, involving anisotropic CaCO 3 thermal distortion before conversion to thermally dilated energetically stable CaO crystallites. Time-resolved TEM uncovered a novel CaO formation mechanism involving heterogeneous nucleation at extended CaCO 3 defects followed by sweeping reaction front motion across the initial CaCO 3 particle. These observations clarify longstanding, yet incomplete, reaction mechanisms and kinetic models lacking accurate information about (sub-)nanoscale dynamics, while also demonstrating calcination of CaCO 3 without sintering through rapid heating and precise temperature control.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cell Dancoff-based embedded self-shielding capability for doubly heterogeneous particulate fuels in SCALE/Polaris

Polaris is a two-dimensional (2D) transport lattice physics capability in the SCALE code system for light-water reactor (LWR) analysis. SCALE/Polaris is being extended to treat doubly heterogeneous particulate fuels in LWRs with accident-tolerant fuels and prismatic high-temperature gas-cooled reactor (HTGR) fuel. Recently, a Dancoff-based Wigner-Seitz approximation capability based on the embedded self-shielding method (DWA-ESSM) was implemented into Polaris for efficient computation. A new double heterogeneity treatment capability based on DWA-ESSM in conjunction with the Hebert's collision probability method for double heterogeneity was developed and implemented for Polaris. The new capability was verified by performing benchmark calculations for the prismatic HTGR fuel compact problems with various design parameters through a code-to-code comparison between the Polaris and continuous-energy Monte Carlo results. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Magnetically recyclable nanocomposites via lanthanide-based MOFs grown on natural sea sponge: Screening hydrogenation of nitrophenol to aminophenol

Catalysts have played a significant role in chemical industries and received significant attention as a result. Unfortunately, many common catalytic systems are comprised of a small number of elemental species or use similar synthetic strategies, which potentially limit innovation in areas such as the discovery of new transformations. Metal-organic frameworks (MOFs) have been established as versatile materials employed in various applications that include catalysis; however, the majority of MOFs have been synthesized using transition metal building blocks, possibly hindering advances towards innovative materials with unique properties. Here this work reports the synthesis of MOFs based on lanthanide elements (Ln = Ce, Gd, La, and Sm), which demonstrate great potential yet are often overlooked. The Ln-based MOFs were grown in situ on natural sea sponge supports and Fe ion containing solution, followed by a thermal carbonization treatment to generate FeLn metal nanoparticles (NPs) embedded on carbon support (FeLn@C). These nanostructured products exhibited good crystallinity and well-confined particle sizes. We then demonstrate that these hybrid materials can be used as effective heterogeneous nanocatalysts for the hydrogenation of nitrophenol to aminophenol in aqueous media. Besides, FeLn@C catalysts had a magnetic property due to Fe atoms in the NPs, which can be mechanically separated out from the aqueous solution since the catalysts are magnetically attracted to the external magnets. This magnetic recyclability combined with the usage of the natural materials highlight the importance of sustainability in the design of Ln-based MOFs and their catalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗