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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Impact of cement composition, brine concentration, diffusion rate, reaction rate and boundary condition on self-sealing predictions for cement-CO 2 systems

Geological CO 2 storage (GCS) plays an important role in curbing CO 2 emissions by reducing the carbon footprint of difficult to decarbonize operations and achieve negative CO 2 emissions through activities like Bioenergy with Carbon Capture and Storage (BECCS) and Direct Air Carbon Capture and Storage (DACCS). Leakage of CO 2 through wells is an important concern when it comes to deployment of large-scale GCS. Existing wells in sites that are otherwise suitable for GCS can act as conduits for stored CO 2 to escape the reservoir. There is broad consensus that the main risk of leakage through wellbores is via fractures/damaged pathways. The results from several studies evaluating the permeability evolution of cement fractures in wells upon leakage of CO 2 agree that smaller fracture apertures, slower brine velocities and higher brine residence times promote self-sealing of fractures by mineral precipitation. Quantitatively, however, the differences in sealing conditions are significant and are typically attributed to differences in experimental conditions or model assumptions. Here we examine the sensitivity of our model, describing CO 2 leakage through wellbores, to cement composition, brine concentration, diffusion rates, and reaction rates. We also evaluate the impact of the boundary condition to allow comparisons between observations from experiments performed at constant flow rate and model predictions made at constant pressure conditions. Our results show that diffusion and reactions rates have the most impact on the self-sealing criteria for cement-CO 2 systems. In addition, conditions associated with self-sealing of fractures at constant flow rate require longer fractures, smaller fracture apertures, and slower velocities than under constant pressure.

58 GEOSCIENCES↗
DOE OSTI2022

(U) SENSMG: First-Order Sensitivities of Neutron Reaction Rates, Reaction-Rate Ratios, Leakage, k eff , α , and Subcritical Multiplication Using PARTISN

SENSMG is a tool for computing first-order sensitivities of neutron reaction rates, reaction-rate ratios, leakage, k eff , α, and subcritical multiplication using the PARTISN multigroup discrete-ordinates code. SENSMG computes sensitivities to all of the transport cross sections and data (total, fission, a nu, chi, and all scattering moments), two edit cross sections (absorption and capture), and the density for every nuclide and energy group. It also computes sensitivities to the mass density for every material and derivatives with respect to all interface locations and outer boundaries. It computes sensitivities to user specified reactions whose cross sections are available in a user-supplied NJOY output file. The tool can be used for one-dimensional spherical and slab (r) and two-dimensional cylindrical (r-z) geometries. The tool can be used for fixed-source and eigenvalue problems. For most responses, the tool implements Generalized Perturbation Theory (GPT) as discussed by Williams and Stacey. The tool is thus limited to computing sensitivities only for GPT-allowable responses. For subcritical multiplication, the tool implements sensitivities derived by O’Brien and Clark. SENSMG has a similar role as the old SWANLAKE (Ref. 8), FORSS (Ref. 9), and SENSIT (Ref. 10) codes. It has capabilities similar to those of SUSD3D (Refs. 11 and 12), which also uses PARTISN. Section II of this report describes the theory behind adjoint-based sensitivities, gives the equations that SENSMG solves, and defines the sensitivities that are output. Section III describes the user interface, including the input file and command line options. Section IV describes the output. Section V gives some notes about the coding that may be of interest. Section VI presents some sample problems and discusses verification, which is ongoing. Section VII lists needs and ideas for future work. Appendix A lists most of the input files whose results are presented in Sec. VI. Appendix B provides some useful details on one of the cross-section libraries that SENSMG supports.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2010

Extension of a Kinetic-Theory Approach for Computing Chemical-Reaction Rates to Reactions with Charged Particles

Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties (i.e., no macroscopic reaction rate information) are extended to include reactions involving charged particles and electronic energy levels. The proposed extensions include ionization reactions, exothermic associative ionization reactions, endothermic and exothermic charge exchange reactions, and other exchange reactions involving ionized species. The extensions are shown to agree favorably with the measured Arrhenius rates for near-equilibrium conditions.

Liechty, Derek S.↗
DOE OSTI2026

Computational Workflows for Uncertainty-Quantified Nuclear Reactions: From Nuclear Theory Inputs to Astrophysical Reaction Rates

Reactions on unstable nuclei, particularly those on the neutron-rich side of stability, are important for both fundamental and applied physics. For fundamental science, the most prevalent use case is astrophysi cal nucleosynthesis by rapid neutron capture—the r-process—by which heavy nuclei are formed in extreme astrophysical environments, such as in supernovae and neutron star mergers; see, e.g., Refs. [1–3]. For ap plications, these processes are relevant for the interpretation of radiochemical data from historic nuclear tests, which contribute to our ability to certify the enduring stockpile in the absence of nuclear testing [4]; see Ref. [5] for a broader discussion of applications. However, reaction cross sections involving unsta ble species are generally poorly understood, for the simple reason that useful data become scarce as one moves away from stability. While there are avenues for improving the amount and quality of data for these species [6], one is fundamentally reliant on nuclear theory to make progress on these fields of study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1984

A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reaction flows

The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.

Magnotti, F.↗
NASA NTRS1989

Estimation of the rate of volcanism on Venus from reaction rate measurements

Laboratory rate data for the reaction between SO2 and calcite to form anhydrite are presented. If this reaction rate represents the SO2 reaction rate on Venus, then all SO2 in the Venusian atmosphere will disappear in 1.9 Myr unless volcanism replenishes the lost SO2. The required volcanism rate, which depends on the sulfur content of the erupted material, is in the range 0.4-11 cu km of magma erupted per year. The Venus surface composition at the Venera 13, 14, and Vega 2 landing sites implies a volcanism rate of about 1 cu km/yr. This geochemically estimated rate can be used to determine if either (or neither) of two discordant geophysically estimated rates is correct. It also suggests that Venus may be less volcanically active than the earth.

Fegley, Bruce, Jr.↗
NASA NTRS1986

A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reacting flows

A computationally-viable model describing the interaction between fluid-mechanical turbulence and finite-rate combustion reactions, principally in high-speed flows was developed. Chemical kinetic mechanisms, complete and global, were developed describing the finite rate reaction of fuels of interest to NASA. These fuels included principally hydrogen and silane, although a limited amount of work involved hydrocarbon fuels as well.

Chinitz, W.↗
DOE OSTI2025

NCERC-CL TREAT Free Field Characterization Foil Reaction Rate Results

This report summarizes the analysis and preliminary MCNP reaction rate modeling of free field characterization measurements performed in the Transient Reaction Test Facility (TREAT) at Idaho National Laboratory (INL) between 12/18/2023 and 2/22/2024. A series of seven irradiations were performed using the Big-BUSTER (Broad Use Specimen Transient Experiment Rig) core configuration. Foil sets including 19.5% LEU-Zr alloy wire, S, Au, Fe, Ni, Co, Ti, and Zr were deployed in each irradiation. Identical foil sets were supplied to Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL), and INL. All foils were supplied by INL. Additional details on the experiment can be found in [2]. The foil sets were shipped to the National Criticality Experiments Research Center Counting Laboratory (NCERC-CL) branch at LANL (NCERC-CL NISC) and were received on 3/25/2024. Additional details on receipt and counting are reported in [3]. All reactor dosimetry measurements were performed in adherence to the ASTM standards applicable to reactor dosimetry. Measured reaction rates from Au, Co, Fe, Ni, and Ti are reported. Select reaction rate ratios and simulated reaction rates and ratios are discussed. Reaction rates for all measured reaction products were modeled with MCNP 6.3.1 and a TREAT input deck supplied by Edward Lum. Neutron emission estimates calculated using the measured and simulated reaction rates show excellent agreement between the three fast-threshold n-p reactions with the percent differences being < 9% between the three reactions. The capture reactions had poorer, but still reasonable, agreement with < 20% percent differences between the neutron emission estimates of the three capture reactions. The percent difference between the fast-threshold and capture reactions is ∼ 100% for each reaction. This supports the TREAT model is not accurately modeling the neutron spectrum and additional measurements are required to characterize TREAT and match measurements to simulation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Investigating Fission Reaction Rate Ratio Sensitivities [Abstract]

Reaction rate ratios are a measurable parameter for reactor and criticality applications. A number of foil irradiations and fission chamber measurements have been performed for critical assemblies at Los Alamos National Laboratory starting in the 1950’s including (i) Godiva, a bare HEU spherical assembly; (ii) Flattop-25, a spherical assembly consisting of an HEU core and a natural uranium reflector; (iii) Jezebel, a bare 239 Pu assembly; and (iv) Flattop-Pu, a spherical assembly consisting of a 239Pu core and a natural uranium reflector. Fission ratio data for 238 U(n,f)/ 235 U(n,f), 237 Np(n,f)/ 235 U(n,f), 233 U(n,f)/ 235 U(n,f) and 239 Pu(n,f)/ 235 U(n,f) were obtained and reported. The EUCLID (Experiments Underpinned by Computational Learning for Improvements in nuclear Data) project at Los Alamos National Laboratory (LANL) aims to constrain nuclear data by using a suite of measurement types beyond k-effective. Recent investigations include the use of pulsed spheres for nuclear data validation and other measurement methods of interest. One focus of the work is to determine if other methods are complimentary to the critical experiments utilized for nuclear data validation. It is anticipated the investigations will help inform methods that may be utilized in machine learning algorithms for nuclear validation. In order to use a measurement type for nuclear validation, it is necessary to obtain cross-section sensitivities for parameters. This work looks at reaction rate ratio sensitivities with SENSMG and Monte Carlo N-Particle R Code Version 6.21.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1982

A study of the photocatalytic effects of aqueous suspensions of platinized semiconductor materials on the reaction rates of candidate redox reactions

The effectiveness of powdered semiconductor materials in photocatalyzing candidate redox reactions was investigated. The rate of the photocatalyzed oxidation of cyanide at platinized TiO2 was studied. The extent of the cyanide reaction was followed directly using an electroanalytical method (i.e. differential pulse polarography). Experiments were performed in natural or artificial light. A comparison was made of kinetic data obtained for photocatalysis at platinized powders with rate data for nonplatinized powders.

Miles, A. M.↗
NASA NTRS1975

A simple reaction-rate model for turbulent diffusion flames

A simple reaction rate model is proposed for turbulent diffusion flames in which the reaction rate is proportional to the turbulence mixing rate. The reaction rate is also dependent on the mean mass fraction and the mean square fluctuation of mass fraction of each reactant. Calculations are compared with experimental data and are generally successful in predicting the measured quantities.

Bangert, L. H.↗
DOE OSTI2024

Reaction Rate Ratios for Recent Fast Metal Experiments with Large Plutonium Masses

Reaction rate ratios are integral responses that are used within the criticality experiments field because they contain spectral information. While these types of measurements have been utilized for nuclear data validation with historic experiments, few experiments of this type have been utilized for recent experiments, as few exist. This work focuses on measured reaction rate ratios for two nearly bare plutonium critical assemblies with different geometries: one that is cube like (with a Pu mass of 40 kg) and one that is slab like (with a Pu mass of 109 kg). Irradiations were performed with both configurations in which foils were placed near the center of the assembly. Plutonium, highly enriched uranium, depleted uranium, and Au foils were included in the irradiation and counted via high-purity germanium detectors. From these measurements, reaction rate ratios were calculated. Measured and simulated values and uncertainties are presented for the reaction rate ratios. Ratios utilizing the following reactions are given in this work: 197 Au(n, γ), 197 Au(n,2n), 235 U(n,fission), 238 U(n, fission), 238 U(n,2n), 238 U(n,γ), and 239 Pu(n,fission). Uncertainties for the measured reaction rate ratios ranged from 4% to 7%, and the contribution of various parameters to this uncertainty was investigated. The results are compared to historical experiments and should be used for nuclear data validation for future nuclear data library releases. These measurements are part of the EUCLID (Experiments Underpinned by Computational Learning for Improvements in Nuclear Data) project, which utilizes measurement responses in addition to k eff (such as these reaction rate ratios) to help reduce uncertainties in 239 Pu nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

The 2025 Evaluation of Experimental Thermonuclear Reaction Rates (ETR25)

This work describes the formalism for estimating thermonuclear reaction rates for astrophysical applications, emphasizing modern statistical approaches such as Monte Carlo sampling and Bayesian models. We discuss related topics including the calculation of resonance energies from nuclear Q values, indirect estimates of particle partial widths, and matching of reaction rates at elevated temperatures to statistical model results. We have evaluated available experimental data on cross sections, resonance energies and strengths, partial widths, lifetimes, spin-parities, and spectroscopic factors. Based on these results, we have estimated numerical values of 78 experimental charged-particle thermonuclear reaction rates for target nuclei in the A = 2–40 mass region, for temperatures ranging from 1 MK to 10 GK. For each reaction, three rate values are provided: low, median, and high, corresponding to the 16th, 50th, and 84th percentiles, respectively, of the cumulative reaction rate probability density distribution. Additionally, we present the factor uncertainty of each rate at each temperature grid point. These results enable users to sample the reaction rate probability density in nucleosynthesis calculations, facilitating uncertainty estimates of nuclidic abundances. The rates presented here refer to their laboratory values. For use in stellar model simulations, these values need to be corrected for the effects of thermal excitations of the interacting nuclei. For each reaction, we include graphs that illustrate the fractional contributions to the overall reaction rate along with the associated uncertainty. These visuals are designed to assist both stellar modelers and nuclear experimentalists by identifying the primary sources of rate uncertain=^texttx);ty at specific stellar temperatures. A graphical comparison with earlier Monte Carlo rates is also provided.

Nuclear astrophysics↗
NASA NTRS1983

A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reacting flows

Reaction rates in turbulent, reacting flows are reviewed. Assumed probability density functions (pdf) modeling of reaction rates is being investigated in relation to a three variable pdf employing a 'most likely pdf' model. Chemical kinetic mechanisms treating hydrogen air combustion is studied. Perfectly stirred reactor modeling of flame stabilizing recirculation regions was used to investigate the stable flame regions for silane, hydrogen, methane, and propane, and for certain mixtures thereof. It is concluded that in general, silane can be counted upon to stabilize flames only when the overall fuel air ratio is close to or greater than unity. For lean flames, silane may tend to destabilize the flame. Other factors favoring stable flames are high initial reactant temperatures and system pressure.

Goldstein, D.↗
DOE OSTI2022

Improved $^{95}\mathrm{Mo}$ neutron resonance parameters and astrophysical reaction rates

We report improved 95 Mo neutron resonance parameters and reaction rates are important for nuclear astrophysics, testing nuclear models, and nuclear criticality safety. However, despite many previous neutron-capture and total cross-section measurements on this nuclide, there still is much room for improvement as well as several discrepancies. For example, there are very few firm resonance spin and parity assignments; average resonance parameters are available only for each parity, the currently recommended astrophysical reaction rate results in disagreements between stellar models and meteoric isotopic anomalies, and there are substantial disagreements in the neutron-capture cross section at low energies important for nuclear criticality safety. To obtain an improved set of neutron resonance parameters and astrophysical reaction rates for 95 Mo. High-resolution neutron-capture and transmission data were measured at the Oak Ridge Electron Linear Accelerator (ORELA) using highly isotopically enriched 95 Mo samples. The neutron-capture apparatus, data reduction, and analysis were improved so that information contained in the γ-ray cascade following neutron capture were used to assign resonance J π values. Following this, simultaneous analysis of the new neutron-capture and transmission data was used to obtain resonance energies, gamma widths, and neutron widths and their uncertainties to a maximum energy of 10 keV. Accurate neutron-capture cross sections also were obtained for the unresolved resonance region to a maximum energy of 500 keV and, together with the new resonance parameters, used to calculate the astrophysical reaction rates in the temperature range from 5 to 30 keV. A vastly improved set of 95Mo neutron resonance parameters and an astrophysical reaction rate accurate to about 3% were obtained. Firm J π assignments were determined for 261 of the 314 observed resonances. This is a very large improvement over the previously published 32 firm J π assignments for 108 resonances. Also, the number of resonances having both firm J π assignments and Γ γ values was increased by almost a factor of 24—from 11 to 261. Neutron- and total-radiation-width distributions and average resonance spacings, average total radiation widths, and neutron strength functions were obtained for the six different s- and p-wave possibilities. Parameters for the lowest s-wave resonance, which is most important for criticality benchmarks, were obtained with high accuracy. Simple modification of the neutron-capture apparatus and expansion and improvement of data analysis techniques led to a large increase in firm J π assignments for 95 Mo neutron resonances. The resulting astrophysical reaction rate is 20%–30% larger than the currently recommended rate at s-process temperatures, which should lead to better agreement between stellar models and meteoric isotopic anomalies. The neutron-capture cross section at low energies is substantially larger than recommended in the latest evaluation, which is problematical for criticality benchmarks. The average resonance spacing as a function of spin and parity is significantly different from current models. The total-radiation-width distributions are significantly broader than predicted by theory and show significant departures from the expected Gaussian shapes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1979

Reaction rate and products for the reaction O/3P/ + H2CO

A study of reaction kinetics of O + H2CO in a discharge-flow system using mass spectrometric detection of reactants and products is presented. It was performed under both oxygen-atom-rich and formaldehyde-rich conditions over the 296 to 437 K range, showing that the global bimolecular rate constant is in agreement with other studies. This study differs from others in that the reaction products can be observed, and a substantial yield of a primary reaction product was measured with a mass spectral peak at m/e=44. This suggests that the global reaction rate probably consists of combination, as well as of simple abstraction. For the combination, one hypothesis is that triplet dioxymethylene is formed which polymerizes to triplet formic acid; the vibrationally excited triplet formic acid may decompose to form several sets of products, including HCO + OH and HCO2 + H.

Chang, J. S.↗
DOE OSTI2022

An indirect approach to optimize the reaction rates of thermal NO formation for diesel engines

With stringent emission regulations, it has become more important for modern diesel engine manufacturers to accurately predict engine-out nitrogen oxide (NO x ) emissions across a wide range of operating conditions. Thermal NO is the major source of engine-out NO x in modern diesel engines. For thermal NO formation, several earlier studies have recommended the forward and reverse reaction rate coefficients of the rate-limiting reaction (O + N 2 ⇌ NO + N). However, due to deficiencies in sub-models and inadequacies of reduced chemical mechanisms to represent diesel combustion, these recommended values more often than not need to be adjusted in reduced order combustion models to accurately predict engine-out NO x . Hence, in this work a systematic and computationally efficient approach has been proposed to streamline the process of determining the optimum reaction rate coefficients. Here, to develop the optimization approach, four different production diesel engines with different operating conditions in terms of speed, load, and exhaust-gas recirculation have been considered. Numerical simulations have been performed using a detailed zero-dimensional velocity-composition-frequency transported probability density function (0D-VCF-tPDF) model that uses hundreds of notional particles to capture in-cylinder stratification. Four different combinations of hydrocarbon and NO x chemical mechanisms were used to represent chemistry. It was found that for the rate-limiting reaction, the pre-exponent factors (A f1 , A r1 ) and activation energies (E A,f1 , E A,r1 ) of the forward and reverse reaction rates follow a linear band in A f1 - E A,f1 and A r1 - E A,r1 space where predicted engine-out NO x match the measured values closely. By encompassing such bands from different engines and considering constraints on activation energies, a reduced search domain of pre-exponent factors and activation energies was constructed that is expected to be applicable to any diesel engine. Eventually, computationally efficient three-line and one-line search approaches were proposed to determine the optimum values of the pre-exponent factors and activation energies that led to a minimum error between measured and predicted engine-out NO x . Finally, these three-line and one-line NO x optimization approaches were applied to a fifth production diesel engine for which the 0D-VCF-tPDF model showed a very good predictive performance in terms of predicting peak pressure, 50% burn rate, and engine-out NO x when compared to measured and 3D-CFD values.

33 ADVANCED PROPULSION SYSTEMS↗