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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Quantification of processing artifacts in textile composites

One of the greatest difficulties in developing detailed models of the mechanical response of textile reinforced composites is an accurate model of the reinforcing elements. In the case of elastic property prediction, the variation of fiber position may not have a critical role in performance. However, when considering highly localized stress events, such as those associated with cracks and holes, the exact position of the reinforcement probably dominates the failure mode. Models were developed for idealized reinforcements which provide an insight into the local behavior. However, even casual observations of micrographical images reveals that the actual material deviates strongly from the idealized models. Some of the deviations and causes are presented for triaxially braided and three dimensionally woven textile composites. The necessary modeling steps to accommodate these variations are presented with some examples. Some of the ramifications of not accounting for these discrepencies are also addressed.

Pastore, Christopher M.↗
NASA NTRS1994

Factors and processes governing the C-14 content of carbonate in desert soils

A model is presented describing the factors and processes which determine the measured C-14 ages of soil calcium carbonate. Pedogenic carbonate forms in isotopic equilium with soil CO2. Carbon dioxide in soils is a mixture of CO2 derived from two biological sources: respiration by living plant roots and respiration of microorganisms decomposing soil humus. The relative proportion of these two CO2 sources can greatly affect the initial C-14 content of pedogenic carbonate: the greater the contribution of humus-derived CO2, the greater the initial C-14 age of the carbonate mineral. For any given mixture of CO2 sources, the steady-state (14)CO2 distribution vs. soil depth can be described by a production/diffusion model. As a soil ages, the C-14 age of soil humus increases, as does the steady-state C-14 age of soil CO2 and the initial C-14 age of any pedogenic carbonate which forms. The mean C-14 age of a complete pedogenic carbonate coating or nodule will underestimate the true age of the soil carbonate. This discrepancy increases the older a soil becomes. Partial removal of outer (and younger) carbonate coatings greatly improves the relationship between measured C-14 age and true age. Although the production/diffusion model qualitatively explains the C-14 age of pedogenic carbonate vs. soil depth in many soils, other factors, such as climate change, may contribute to the observed trends, particularily in soils older than the Holocene.

Amundson, Ronald↗
NASA NTRS1994

The effects of a hot outer atmosphere on acoustic-gravity waves

We examine the effects of a hot chromosphere and corona on acoustic-gravity waves in the Sun. We use a simple solar model consisting of a neutrally stable polytrope smoothly matched to an isothermal chromosphere or corona. The temperature of the isothermal region is higher than the minimum temperature of the model. We ignore sphericity, magnetic fields, changes in the gravitational potential, and nonadiabatic effects. We find a family of atmospheric g-modes whose cavity is formed by the extremum in the buoyancy frequency at the transition region. The f-mode is the zero-order member of this family. For large values of the harmonic degree l, f-mode frequencies are below the classic f-mode frequency, mu=(gk)(exp 1/2), whereas at small values of l, the f-mode is identical to the classical f-mode solution. We also find a family of g-modes residing in the low chromosphere. Frequency shifts of p-modes can be positive or negative. When the frequency is less than the acoustic cutoff frequency of the upper isothermal atmsophere, the frequency of the upper isothermal atmosphere, the frequency shift is negative, but when the frequency is above this cutoff, the shifts can be positive. High-frequency acoustic waves which are not reflected by the photospheric cutoff are reflected at the corona by the high sound speed for moderate values of l and v. This result is independent of the solar model as long as the corona is very hot. The data are inconsistent with this result, and reasons for this discrepancy are discussed.

Hindman, Bradley W.↗
NASA NTRS2001

Rheology of Diabase: Implications for Tectonics on Venus and Mars

Two important goals of our experimental investigation of the rheological behavior of diabase rocks were: (1) to determine flow laws describing their creep behavior over wide ranges of temperature, stress and strain rate and (2) to develop an understanding of the physical mechanisms by which these rocks flow under laboratory conditions. With this basis, a primary objective then was to construct constitutive equations that can be used to extrapolate from laboratory to planetary conditions. We specifically studied the rheological properties of both natural rock samples and synthetic aggregates. The former provided constraints for geologic systems, while the latter defined the relative contributions of the constituent mineral phases and avoided the influence of glass/melt found in natural samples. In addition, partially molten samples of crustal rock composition were deformed in shear to large strains (greater than 200%) important in crustal environments. The results of this research yielded essential rheological properties essential for models of crustal deformation on terrestrial planets, specifically Venus and Mars, as well as on the geodynamical evolution of these planets. Over the past three years, we also completed our investigation of the creep behavior of water ice with applications to the glaciers, ice sheets and icy satellites. Constitutive equations were determined that describe flow over a wide ranged of stress, strain rate, grain size and temperature. In the case of ice, three creep regimes were delineate. Extrapolation demonstrates that dislocation glide and grain boundary sliding processes dominate flow in ice I under planetary conditions and that diffusion creep is not an important deformation mechanism either in the laboratory or on icy satellites. These results have already been incorporated by other investigators into models describing, for example, the thickness and stability of the ice shell on Europa and to unravel long-standing discrepancies between field observations on glaciers and laboratory results.

Kohlstedt, David L.↗
NASA NTRS2021

Liana optical traits increase tropical forest albedo and reduce ecosystem productivity

Lianas are a key growth form in tropical forests. Their lack of self-supporting tissues and their vertical position on top of the canopy make them strong competitors of resources. A few pioneer studies have shown that liana optical traits differ on average from those of colocated trees. Those trait discrepancies were hypothesized to be responsible for the competitive advantage of lianas over trees. Yet, in the absence of reliable modelling tools, it is impossible to unravel their impact on the forest energy balance, light competition, and on the liana success in Neotropical forests. To bridge this gap, we performed a meta-analysis of the literature to gather all published liana leaf optical spectra, as well as all canopy spectra measured over different levels of liana infestation. We then used a Bayesian data assimilation framework applied to two radiative transfer models (RTMs) covering the leaf and canopy scales to derive tropical tree and liana trait distributions, which finally informed a full dynamic vegetation model. According to the RTMs inversion, lianas grew thinner, more horizontal leaves with lower pigment concentrations. Those traits made the lianas very efficient at light interception and significantly modified the forest energy balance and its carbon cycle. While forest albedo increased by 14% in the shortwave, light availability was reduced in the understorey (−30% of the PAR radiation) and soil temperature decreased by 0.5°C. Those liana-specific traits were also responsible for a significant reduction of tree (−19%) and ecosystem (−7%) gross primary productivity (GPP) while lianas benefited from them (their GPP increased by +27%). This study provides a novel mechanistic explanation to the increase in liana abundance, new evidence of the impact of lianas on forest functioning, and paves the way for the evaluation of the large-scale impacts of lianas on forest biogeochemical cycles.

Félicien Meunier↗
DOE OSTI2017

Radiological Source Term Estimates of the Fukushima Daiichi Nuclear Accident

In the aftermath of a radiological disaster, it is desirable to predict and estimate the amount of radionuclides released into the atmosphere and environment. We obtained an estimate for radioxenon activity released into the atmosphere during the Fukushima accident by minimizing the discrepancy between the measured activity at several International Monitoring System (IMS) detectors and that obtained with the FLEXPART atmospheric transport modeling (ATM) code.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Development of a TRISO assessment case for BISON based on transient experiments in the NSRR

The tristructural isotropic (TRISO) fuel assessment and validation database currently available in BISON is based mainly on steady-state irradiation and high-temperature furnace testing. Transient assessment cases are needed to support ongoing U.S. industry efforts to design and deploy commercial reactors that utilize TRISO fuels. Most available historical transient tests involving TRISO fuels were characterized by power densities, temperatures, and energy depositions that were highly conservative with respect to typical high-temperature gas-cooled reactor (HTGR) accident conditions. Nonetheless, assessment of BISON's predictive capabilities, adaptation of material properties toward high-temperature and high-particle-power regimes, and development of a systematic approach to validating BISON for TRISO transient applications now motivate the modeling of historical transient tests. This work describes the development of 1-D thermal models of transient experiments conducted at the Nuclear Safety Research Reactor (NSRR) in Japan, with BISON predictions of energy deposition, UO2 melting onset, and molten volume fractions being compared against experimental measurements. Melting is accounted for by defining an effective specific heat capacity for UO2—one that leverages the material's heat of melting. BISON's predictions of energy deposition and molten volume fraction are in good agreement with the experimental data from the low-energy-deposition tests; however, BISON tends to overpredict melting at higher energy depositions. Though overly conservative compared to the operating conditions expected for near-term TRISO-fueled reactor applications, these simulations effectively exercise BISON TRISO models over a wider range of conditions than those encompassed by the existing assessment database. Potential contributors to the observed discrepancies are noted and additional future developments proposed.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Divergent responses of spring phenology to daytime and nighttime warming

Spring phenology (i.e., start of season, SOS) has shifted earlier in response to warmer temperatures. However, the respective influences of daytime and nighttime temperatures on SOS changes remain poorly understood. Here we characterized the responses of satellite-derived SOS to minimum temperature (Tmin) and maximum temperature (Tmax) across Appalachian Trail regions in the Eastern United States during 2000-2013. We found SOS responded differently to Tmin and Tmax at 81.5% of the study area. Furthermore, the SOS responses to Tmin and Tmax both changed across space, and specifically, these two responses showed significant divergent trends from cold to warm regions (P<0.001). We propose a new framework utilizing both Tmin and Tmax, instead of daily average temperature, in modeling phenology. This study, for the first time, disentangled phenological responses to daytime temperature from nighttime temperature across a wide range of temperatures. The findings suggest that model projections of future phenological changes should incorporate the divergent phenology responses to daytime and nighttime temperatures, in order to improve the representation of land-atmosphere interactions in Earth system models in light of asymmetric diurnal warming.

asymmetric warming, temperature sensitivity, Appal↗
NASA NTRSDate not supplied

Toughening of Boron Carbide Composites by Hierarchical Microstructuring

Due to a unique combination of properties including high hardness, low density, chemical and thermal stability, semi-conductivity, and high neutron absorption, boron carbide (B4C) is a potential candidate for various applications involving extreme environment. However, B4C’s current application is limited because of its low fracture toughness. In this study, a hierarchical microstructure design with features including TiB2 grains and graphite platelets was used to toughen B4C by simultaneously utilizing multiple toughening mechanisms including crack deflection, bridging, and micro-crack toughening. Using field-assisted sintering technology (FAST), B4C composites with dense and hierarchical microstructure were fabricated. Previously, the fracture toughness of fabricated B4C composites was measured at micro-scale using micro-indentation to have up to 56% improvement. In this work, the B4C composites’ fracture toughness was characterized at macro-scale using four-point bending methods and compared with previous results obtained at micro-scale. Micromechanics modeling of fracture behaviors for B4C-TiB2 composites was also performed to evaluate the contributions from experimentally observed toughening mechanisms. From four-point bending tests, B4C composites reinforced with both TiB2 grains (~15 vol%) and graphite platelets (~8.7 vol%) exhibited the highest fracture toughness enhancement from 2.38 to 3.65 MPa∙m^(1/2). The measured values were lower than those obtained using micro-indentation but maintained the general trends. The discrepancy between the indentation and four-point bending test results originated from the complex deformation behaviors triggered by the high contact load during indentation tests. Through micromechanics modeling, introduced thermal residual stress due to thermal expansion mismatch between B4C and TiB2, and weak interphases at B4C-TiB2 boundaries were identified as the main causes for experimentally observed toughness enhancement. These results proved the effectiveness of hierarchical microstructure designs for B4C toughening and can provide reference for the future design of B4C composites with optimized microstructures for further fracture toughness enhancement.

composites↗
DOE OSTI2025

Utilizing machine learning to predict tensile ductility and yield strength of CoNiV-based multi-principal elements alloys

This study explores the use of machine learning (ML) as a computational tool to accelerate the design of multi-principal element alloys (MPEAs) with improved tensile elongation. An ML model was trained using available experimental data from the literature along with theoretically derived features to predict yield strength (YS) and ductility. A subset of ML-predicted compositions—CoNiVFe, CoNiVTi, CoNiVTiFe, and CoCrNiVTi—was synthesized and evaluated through tensile testing. The ML model underpredicted YS by approximately 20–30 % and overpredicted ductility by 60–70 % for Ti-containing alloys. Microstructural analysis revealed that Ti segregation at interdendritic regions contributed to early fracture, leading to discrepancies in ductility predictions. Ti segregation at these regions likely drives the increased YS due to segregation strengthening. In contrast, the CoNiVFe alloy showed good agreement with both experimental YS and elongation, with prediction errors of ∼10.2 % and ∼20.7 %, respectively. Microstructural characterization revealed minimal segregation in this alloy, suggesting that the ML model can reliably predict the properties of alloys with little to no segregation. These findings highlight the capability of ML in predicting YS with good accuracy but underscore its limitations in capturing defect-driven failure mechanisms such as segregation-induced embrittlement.

36 MATERIALS SCIENCE↗
NASA NTRS1996

The alpha Centauri Line of Sight: D/H Ratio, Physical Properties of Local Interstellar Gas, and Measurement of Heated Hydrogen (The 'Hydrogen Wall') Near the Heliopause

We analyze high-resolution spectra of the nearby (1.34 pc) stars alpha Cen A (G2 V) and alpha Cen B (K1 V), which were obtained with the Goddard High Resolution Spectrograph on the Hubble Space Telescope. The observations consist of echelle spectra of the Mg II 2800 A and Fe II 2599 A resonance lines and the Lyman-alpha lines of hydrogen and deuterium. The interstellar gas has a velocity (v = - 18.0 +/- 0.2 km/s) consistent with the local flow vector proposed for this line of sight by Lailement & Berlin (1992). The temperature and nonthermal velocity inferred from the Fe II, Mg II, and D I line profiles are T = 5400 +/- 500 K and xi = 1.20 +/- 0.25 km/s, respectively. However, single-component fits to the H I Lyman-alpha lines yield a Doppler parameter (b(sub HI) = 11.80 km/s) that implies a significantly warmer temperature of 8350 K, and the velocity of the H I absorption (v = - 15.8 +/- 0.2 km/s) is redshifted by about 2.2 km/s with respect to the Fe II, Mg II, and D I lines. The one-component model of the interstellar gas suggests natural logarithm N base HI = 18.03 +/- 0.01 and D/H = (5.7 +/- 0.2) x 10(exp -6) . These parameters lead to a good fit to the observed spectra, but this model does not explain the higher temperature and redshift of H I relative to the other interstellar lines. The most sensible way to resolve the discrepancy between H(I) and the other lines is to add a second absorption component to the H(I) lines. This second component is hotter (T approx. equals 30,000 K), is redshifted relative to the primary component by 2-4 km/s, and has a column density too low to be detected in the Fe(II), Mg(II), and D(I) lines. We propose that the gas responsible for this component is located near the heliopause, consisting of the heated H I gas from the interstellar medium that is compressed by the solar wind. This so-called 'hydrogen wall' is predicted by recent multifluid gasdynamical models of the interstellar gas and solar wind interaction. Our data provide the first measurements of the temperature and column density of H(I) in the hydrogen wall. After considering the effects that a corresponding hydrogen wall around alpha Cen would have on our analysis, our best estimates for the parameters of the solar hydrogen wall are natural log N(sup (2))(H(I)) = 14.74 +/- 0.24, b(sup (2))(H(I)) = 21.9 +/- 1.7 km/s (corresponding to T = 29,000 +/- 5000 K), and v(sup (2))(H(I)) greater than -16km/s. Unfortunately, the existence of this heated H(I) reduces our ability to compute the H(I) column density of the interstellar medium accurately because, with slight alterations to our assumed stellar Lyman-alpha profiles, we discovered that acceptable two-component fits also exist with natural log N(H(I))approx. 17.6. We, therefore, quote large error bars for the H I column density along the alpha Cen line of sight, natural log N(H(I)) = 17.80 +/- 0.30. For this range in N(H(I)), n(H(I)) = 0.15 /cu.cm (+/- a factor of 2) and D/H = (0.5-1.9) x 10(exp -5). This is the first direct measurement of the H(I) density in a local cloud and allows us to predict the distance from the Sun to the edge of the local cloud along various lines of sight. This range in D/H is consistent with the value D/H = 1.6 x 10(exp -5) previously derived for the Capella and Procyon lines of sight. We cannot tell whether D/H ratio varies or is constant in the local interstellar medium, but we do find that the D(I)/Mg(II) ratio for the alpha Cen line of sight is about 4 times smaller than for the Capella and Procyon lines of sight. Therefore, either D/H or the Mg depletion varies significantly over distance scales of only a few parsecs.

Linsky, Jeffrey L.↗
NASA NTRS1996

Methyl bromide: ocean sources, ocean sinks, and climate sensitivity

The oceans play an important role in the geochemical cycle of methyl bromide (CH3Br), the major carrier of O3-destroying bromine to the stratosphere. The quantity of CH3Br produced annually in seawater is comparable to the amount entering the atmosphere each year from natural and anthropogenic sources. The production mechanism is unknown but may be biological. Most of this CH3Br is consumed in situ by hydrolysis or reaction with chloride. The size of the fraction which escapes to the atmosphere is poorly constrained; measurements in seawater and the atmosphere have been used to justify both a large oceanic CH3Br flux to the atmosphere and a small net ocean sink. Since the consumption reactions are extremely temperature-sensitive, small temperature variations have large effects on the CH3Br concentration in seawater, and therefore on the exchange between the atmosphere and the ocean. The net CH3Br flux is also sensitive to variations in the rate of CH3Br production. We have quantified these effects using a simple steady state mass balance model. When CH3Br production rates are linearly scaled with seawater chlorophyll content, this model reproduces the latitudinal variations in marine CH3Br concentrations observed in the east Pacific Ocean by Singh et al. [1983] and by Lobert et al. [1995]. The apparent correlation of CH3Br production with primary production explains the discrepancies between the two observational studies, strengthening recent suggestions that the open ocean is a small net sink for atmospheric CH3Br, rather than a large net source. The Southern Ocean is implicated as a possible large net source of CH3Br to the atmosphere. Since our model indicates that both the direction and magnitude of CH3Br exchange between the atmosphere and ocean are extremely sensitive to temperature and marine productivity, and since the rate of CH3Br production in the oceans is comparable to the rate at which this compound is introduced to the atmosphere, even small perturbations to temperature or productivity can modify atmospheric CH3Br. Therefore atmospheric CH3Br should be sensitive to climate conditions. Our modeling indicates that climate-induced CH3Br variations can be larger than those resulting from small (+/- 25%) changes in the anthropogenic source, assuming that this source comprises less than half of all inputs. Future measurements of marine CH3Br, temperature, and primary production should be combined with such models to determine the relationship between marine biological activity and CH3Br production. Better understanding of the biological term is especially important to assess the importance of non-anthropogenic sources to stratospheric ozone loss and the sensitivity of these sources to global climate change.

NASA Discipline Exobiology↗
NASA NTRS1989

A one- and two-layer model for estimating evapotranspiration with remotely sensed surface temperature and ground-based meteorological data over partial canopy cover

Surface-air temperature differences are commonly used in a bulk resistance equation for estimating sensible heat flux (H), which is inserted in the one-dimensional energy balance equation to solve for the latent heat flux (LE) as a residual. Serious discrepancies between estimated and measured LE have been observed for partial-canopy-cover conditions, which are mainly attributed to inappropriate estimates of H. To improve the estimates of H over sparse canopies, one- and two-layer resistance models that account for some of the factors causing poor agreement are developed. The utility of the two models is tested with remotely sensed and micrometeorological data for a furrowed cotton field with 20 percent cover and a dry soil surface. It is found that the one-layer model performs better than the two-layer model when a theoretical bluff-body correction for heat transfer is used instead of an empirical adjustment; otherwise, the two-layer model is better.

Kustas, William P.↗
DOE OSTI2018

BOP-301 and BOP-302R: Test Definitions and Analyses

Following the conclusion of the International Atomic Energy Agency (IAEA) coordinated research project (CRP) on analysis of two EBR-II tests, Argonne has continued its EBR-II analysis with additional tests from the Shutdown Heat Removal Test (SHRT) series. The tests selected for this follow-up analysis are BOP-301 and BOP-302R, two unprotected loss of heat of sink tests in which the intermediate sodium pump tripped without scramming the control rods or tripping the primary pumps. The IAEA CRP focused on the SHRT-17 and SHRT-45R tests, the most severe protected and unprotected loss of flow tests performed during the SHRT series. With the primary pumps tripping, flow rates decreased to levels where flowmeter uncertainty was very high. Accurately capturing the progressions of the two tests despite this uncertainty was one of the key modeling and simulation challenges during the CRP. BOP-301 and BOP-302R were selected because the primary sodium pumps did not trip for those tests. Primary flow rate measurements are known with greater certainty. Power and temperature discrepancies can be explored without concern that flow predictions match test measurements but not the actual flow rates from the tests. These two tests were performed during the same test window as SHRT-45R and had the same core load configuration. Therefore, core models created for analysis of SHRT-45R were easily adapted for analysis of BOP-301 and BOP-302R. Another reason for analyzing BOP-301 and BOP-302R is to analyze tests in which the core inlet temperature changed significantly, which did not occur during the loss of flow tests. The transient progression of the unprotected SHRT-45R test was driven by a decreasing core flow rate while the core inlet temperature remained relatively constant. For the BOP tests, the transient progression was driven by an increasing core inlet temperature while the core flow rate was stable. This report defines the BOP-301 and BOP-302R tests and provides a selection of measured test data. Initial predictions from SAS4A/SASSYS-1 simulations of these tests are then presented. Following these simulations, additional analysis was performed with the Dakota uncertainty quantification and optimization toolkit to determine which parameters have the greater impact on the transient results and the optimal values of the most important parameters.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2008

Spectrally Resolved Flux Derived from Collocated AIRS and CERES Observations and its Application in Model Validation: Clear-Sky Over the Tropic Oceans - Part I

Spectrally resolved outgoing IR flux, the integrand of the outgoing longwave radiation (OLR), has its unique value in evaluating model simulations. Here we describe an algorithm of deriving such clear-sky outgoing spectral flux through the whole IR region from the collocated Atmospheric Infrared Sounder (AIRS) and the Clouds & the Earth's Radiant Energy System (CERES) measurements over the tropical oceans. Based on the scene types and corresponding angular distribution models (ADMs) used in the CERES Single Satellite Footprint (SSF) dataset, spectrally-dependent ADMs are developed and used to estimate the spectral flux at each AIRS channel. A multivariate linear prediction scheme is then used to estimate spectral fluxes at frequencies not covered by the AIRS instrument. The whole algorithm is validated using synthetic spectra as well as the CERES OLR measurements. Using the GFDL AM2 model simulation as a case study, the application of the derived clear-sky outgoing spectral flux in model evaluation is illustrated. By comparing the observed and simulated spectral flux in 2004, compensating errors in the simulated OLR from different absorption bands can be revealed, so does the errors from frequencies within a given absorption band. Discrepancies between the simulated and observed spatial distributions and seasonal evolutions of the spectral fluxes at different spectral ranges are further discussed. The methodology described in this study can be applied to other surface types as well as cloudy-sky observations and corresponding model evaluations.

Huang, Xianglei↗
DOE OSTI2026

Validation of OpenPronghorn for Periodic Hill Flow Separation

OpenPronghorn is an open-source, MOOSE-based thermal-hydraulics simulation tool used for advanced reactor analysis. As an open-source code, it offers a transparent framework for validating governing equations, assumptions, and numerical methods against established benchmarks. This study evaluates OpenPronghorn's RANS turbulence model against the ERCOFTAC Case 81 periodic hill benchmark, a standard test case for separated turbulent flow featuring curved-wall separation, recirculation, shear-layer development, and reattachment. Streamwise velocity profiles predicted by OpenPronghorn were compared to reference LES data at multiple x/h locations. Results show that OpenPronghorn captures the overall trend of the velocity profiles, but the largest discrepancies occur in the separated-flow region, where turbulence is highly anisotropic and strongly affected by adverse pressure gradients and wall curvature—conditions that are inherently difficult for standard RANS models to resolve. Future work will test alternative k-e model variants and correction terms to improve prediction accuracy in this region.

42 - ENGINEERING↗
DOE OSTI2023

Consistent Nuclear Data Evaluations for Criticality Safety

Evaluations of nuclear data are based on statistical analysis of available experimental data and their uncertainties plus model calculations and their uncertainties. As the models are currently rather limited, the evaluations are heavily biassed toward experimental data, with the caveat that a thorough analysis is also required to understand possible discrepancies between data sets. Hence, as new experimental data become available, they are incorporated into the evaluation procedure. Recent measurements of the 233 U capture to fission cross section ratio at the Los Alamos Neutron Science Center have prompted a re-evaluation of the capture cross section in the resonance and fast regions up to 250 keV. We will discuss the challenges of including the new fast neutron experimental data in an evaluation that is consistent with the resonance region. We will also discuss our consistent evaluation procedure based on the Hauser-Feshbach statistical model for nuclear reactions and its application to the evaluations of 239 Pu and 139 La neutron-induced reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Theoretical Kinetics Predictions for Reactions on the NH 2 O Potential Energy Surface

Recent modeling studies of ammonia oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies among the existing literature mechanisms. In this study, high-level theoretical kinetics predictions have been obtained for reactions on the NH 2 O potential energy surface, including the NH 2 + O, HNO + H, and NH + OH reactions. These reactions have previously been highlighted as important reactions in NH 3 oxidation with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations, including large basis sets and high-level corrections to yield high-accuracy (~0.2 kcal/mol 2σ uncertainty) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature- and pressure-dependent kinetics. For radical–radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constants as well as the branching ratios. We find that the NO + H 2 channel contributes 10% of the total NH 2 + O flux at combustion temperatures, although this channel is not included in modern NH 3 oxidation mechanisms. Modeling is used to illustrate the ramifications of these rate predictions on the kinetics of NH 3 oxidation and NO x formation. Finally, the present results for NH 2 + O are important for predicting the chain branching and formation of NO in the oxidation of NH 3 and thermal DeNO x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗