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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Assessment of CO 2 trapping mechanisms in partially depleted oil-bearing sands

The goal of this work is to evaluate various CO 2 sequestration mechanisms occurring in the Morrow B Sandstone in the Farnsworth Unit. A history-matched numerical simulation model was created using extensive geological, petrophysical, and operational data collected from the field. The numerical model is competent to investigate the impact of residual, structural-stratigraphic, solubility, and mineral trapping mechanisms on the fluid transportation dynamics and petrophysical property variations. The model forecasts the field response of 20 years of WAG injections. Afterward, all wells were shut-in, and the reservoir was allowed to evolve for 1000 years to investigate the fate of injected CO 2 . In this paper, we assess the impacts of various trapping mechanisms on oil recovery and CO 2 storage efficacy. By analyzing the results reported from the numerical simulation model, the in-situ fluid composition and mineralogy changes are also investigated. More importantly, we seek to confirm the petrophysical property variations due to the CO 2 injection with observations from laboratory measurements. The experiences gained from this study provide valuable insights regarding physiochemical storage induced by the CO 2 injection activities and serve as a benchmark case for future CO 2 enhanced oil recovery (EOR) projects involving reactive solute transport.

42 ENGINEERING↗
NASA NTRS1992

Stratospheric aircraft exhaust plume and wake chemistry studies

This report documents progress to date in an ongoing study to analyze and model emissions leaving a proposed High Speed Civil Transport (HSCT) from when the exhaust gases leave the engine until they are deposited at atmospheric scales in the stratosphere. Estimates are given for the emissions, summarizing relevant earlier work (CIAP) and reviewing current propulsion research efforts. The chemical evolution and the mixing and vortical motion of the exhaust are analyzed to track the exhaust and its speciation as the emissions are mixed to atmospheric scales. The species tracked include those that could be heterogeneously reactive on the surfaces of the condensed solid water (ice) particles and on exhaust soot particle surfaces. Dispersion and reaction of chemical constituents in the far wake are studied with a Lagrangian air parcel model, in conjunction with a radiation code to calculate the net heating/cooling. Laboratory measurements of heterogeneous chemistry of aqueous sulfuric acid and nitric acid hydrates are also described. Results include the solubility of HCl in sulfuric acid which is a key parameter for modeling stratospheric processing. We also report initial results for condensation of nitric acid trihydrate from gas phase H2O and HNO3.

Miake-Lye, R. C.↗
DOE OSTI2024

Effect of Nucleation Heterogeneity on Mineral Precipitation in Confined Environments

Abstract The formation of new mineral phases in confined environments, especially in porous media, is crucial for various geological processes like mineralization and diagenesis. The nucleation and precipitation of minerals are initiated at the microscale through fluid‐rock interaction, where dissolution of primary phases leads to supersaturated conditions and nucleation and growth of secondary ones. Previous research has focused primarily on either precipitation or nucleation, without fully exploring their combined impact. Our study introduces a computational framework that integrates classical nucleation theory with the micro‐continuum method. We validated our model by comparing with experiments, and discovered that different surface nucleation rate changes the mode of precipitation from a preferential to uniform precipitate textures. Furthermore, our study uncovered that the conventional deterministic precipitation method tends to underestimate the permeability of the porous matrix. In contrast, the new framework significantly improves model accuracy by incorporating preferential precipitation and heterogeneous nucleation.

58 GEOSCIENCES↗
NASA NTRS1995

The fate of atmospheric phosgene and the stratospheric chlorine loadings of its parent compounds: CCl4, C2Cl4, C2HCL3, CH3CCl3, and CHCl3

A study of the tropospheric and stratospheric cycles of phosgene is carried out to determine its fate and ultimate role in controlling the ozone depletion potentials of its parent compounds. Tropospheric phosgene is produced from the OH-initiated oxidation of C2Cl4, CH3CCl3, CHCl3, and C2HCl3. Simulations using a two-dimensional model indicate that these processes produce about 90 pptv/yr of tropospheric phosgene with an average concentration of about 18 pptv, in reasonable agreement with observations. We estimate a residence time of about 70 days for tropospheric phosgene, with the vast majority being removed by hydrolysis in cloudwater. Only about 0.4% of the phosgene produced in the troposphere avoids wet removal and is transported to the stratosphere, where its chlorine can be released to participate in the catalytic destruction of ozone. Stratospheric phosgene is produced from the photochemical degradation of CCl4, C2Cl4, CHCl3, and CH3CCl3 and is removed by photolysis and downward transport to the troposphere. Model calculations, in good agreement with observations, indicate that these processes produce a peak stratospheric concentration of about 25-30 pptv at an altitude of about 25 km. In contrast to tropospheric phosgene, stratospheric phosgene is found to have a lifetime against photochemical removal of the order of years. As a result, a significant portion of the phosgene that is produced in the stratosphere is ultimately returned to the troposphere, where it is rapidly removed by clouds. This phenomenon effectively decreases the amount of reactive chlorine injected into the stratosphere and available for ozone depletion from phosgene's parent compounds. A similar phenomenon due to the downward transport of stratospheric COFCl produced from CFC-11 is estimated to cause a 7% decrease in the amount of reactive chlorine injected into the stratosphere from this compound. Our results are potentially sensitive to a variety of parameters, most notably the rate of reaction of phosgene with sulfate aerosols. However, on the basis of the observed vertical distribution of COCl2, we estimate that the reaction of COCl2 with sulfate aerosol most likely has a gamma less than 5 x 10(exp -5) and, as a result, has a negligible impact on the stratospheric chlorine loadings of the phosgene parent compounds.

Kindler, T. P.↗
DOE OSTI2022

New capabilities of the MORET 6 Monte Carlo neutron transport code

The MORET code is a simulation tool that solves the transport equation for neutrons using the Monte Carlo method. It allows users to model complex three-dimensional geometrical configurations in a user-friendly way. New features have been introduced to extend the application field of MORET beyond the usual criticality calculations for which it has been initially designed. The most important change is the addition of an analog fixed source mode which allows studies of systems of any reactivity combined with very flexible outputs. Other useful improvements have been added concerning the geometric part, the fission matrix, the multigroup sensitivity coefficients and the outputs. This paper presents an overview of these new features. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Plutonium reactive transport in fractured granite: Multi-species experiments and simulations

Plutonium (Pu) in the subsurface environment can transport in different oxidation states as an aqueous solute or as colloidal particles. The transport behavior of Pu is affected by the relative abundances of these species and can be difficult to predict when they simultaneously exist. This study investigates the concurrent transport of Pu intrinsic colloids, Pu(IV) (aq) and Pu(V-VI) (aq) through a combination of controlled experiments and semi-analytical dual-porosity transport modeling. Pu transport experiments were conducted in a fractured granite at high and low flow rates to elucidate sorption processes and their scaling behavior. In the experiments, Pu(IV) (aq) was the least mobile of the Pu species, Pu(V-VI) (aq) had intermediate mobility, and the colloidal Pu, which consisted mainly of precipitated and/or hydrolyzed Pu(IV), was the most mobile. The semi-analytical modeling revealed that the sorption of each Pu species was rate-limited, as the sorption could not be described by assuming local equilibrium in the experiments. The model was able to describe the sorption of the different Pu species that occurring either on fracture surfaces, in the pores of the rock matrix, or simultaneously in both locations. While equally good fits to the data could be achieved using any of these assumptions, a fracture-dominated process was considered to be the most plausible because it provided the most reasonable estimates of sorption rate constants. Importantly, a key result of this work is that the sorption rate constant of all Pu species tends to decrease with increasing time scales, which implies that Pu will tend to be more mobile at longer time scales than observations at shorter time scales suggest. This result has important implications for predicting the environmental impacts of Pu in the safety assessments of geologic repositories for radioactive waste disposal, and we explore potential mechanistic bases for upscaling the sorption rate constants to time and distance scales that cannot be practically evaluated in experiments.

58 GEOSCIENCES↗
NASA NTRS2004

Chemical Ionization Mass Spectrometry-Based Measurements of HO2 and RO2 During TRACE-P

The Transport and Chemical Evolution over the Pacific (TRACE-P) mission extends NASA's Global Tropospheric Experiment (GTE) series of campaigns. TRACE-P was an aircraft-based campaign that was part of a larger ground-based and aircraft-based program (APARE) under the auspices of the International Global Atmospheric Chemistry (IGAC) program. TRACE-P was designed to (1) determine the chemical composition of Asian outflow over the western Pacific, and to (2) determine the chemical evolution of the Asian outflow. These objectives were addressed through a variety of observations and numerical modeling exercises. In particular, the goals included sampling strategies that would improve understanding of the budgets of odd hydrogen species (OH and HO2), budgets of NOx (NO, NO2, and their reservoirs), and impacts of oxidants produced in the outflow on air quality in the United States. The NASA DC-8 and P-3B aircraft were deployed in the March and April, 2001 out of primary bases of operation in Hong Kong and Yokota Air Base in Japan. These two aircraft have complementary capabilities which allow high altitude and long range impacts, as well as low altitude, local impacts to be assessed. In order to quantify the composition and evolution of Asian outflow, it is important to quantify as many species as possible including photochemically active species (e.g. NO2, CH2O, O3, acetone, etc.), sources species (VOCs, CO, NOx, SO2, aerosols), reactive intermediates including free radicals (OH, HO2, RO2, and their reservoirs), and end products (nitric acid, sulfuric acid, secondary aerosols, etc.). The more complete the measurement suite, the more tightly constrained the numerical modeling can be (within the uncertainties of the measurements). The numerical models range in sophistication from simple steady state box models (as employed in this study) to multi-dimensional chemical transport models. Data were collected on approximately 20 flights of the DC-8 and 21 flights of the P-3B. Observations from both aircraft were used in the present analysis, but primarily focused on the P-3B flights since that was the platform on which the peroxy radical instrumentation was based.

Cantrell, Christopher A.↗
DOE OSTI2022

On the effect of scalar flux weighing of linearly anisotropic scattering matrices in few-group transport calculations

The majority of the codes available for homogenized group constant generation for deterministic transport calculations apply the approximation of scalar flux weighting during energy group condensation of higher-order anisotropic scattering matrices. In this paper, we discuss the effect of scalar flux weighting of the linearly anisotropic scattering matrices in the frame of S P{sub 3} and S{sub 12} calculations performed for a two-dimensional VVER-440 reactor benchmark. To compare group constants generated for two neutron energy groups, an infinite pin cell was homogenized with Serpent 2 and ERANOS ECCO. Serpent 2 applies scalar flux, while ERANOS ECCO performs current weighting of the linearly anisotropic scattering matrices during energy group condensation. For analyzing the effect of the various weighting options, three simple reactor models were built assuming different core sizes using standard rectangular assemblies with 15*15 fuel pins. Diffusion, SP{sub 3} and S{sub 12} calculations were performed for the 3 models using group constants generated with Serpent 2 and ERANOS ECCO. The effect of scalar flux weighting of linearly anisotropic scattering matrices is shown by comparing the decrease in reactivity due to the decreased reactor size, as well as the assembly power distribution to reference results obtained with Serpent 2 Monte Carlo calculations. Neglecting higher than linearly anisotropic scattering and indirect application of diffusion coefficients in higher-order transport calculations is advised if angular flux-moment spectra weighted higher-order scattering matrices cannot be generated. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Underground sources of drinking water chemistry changes in response to potential CO 2 leakage

The purpose of this study was to quantify changes to underground sources of drinking water (USDW) quality in response to potential CO 2 leakage from geologic CO 2 sequestration (GCS) reservoirs. Here, the developed a framework of combined laboratory experiments and reactive transport simulations and used this framework to evaluate the Ogallala aquifer overlying the Farnsworth Unit (FWU), an active GCS site, as a case study. Using chemical reaction parameters obtained from laboratory experiments and numerical simulations, site-specific mechanisms of CO 2 -water-sediment interactions at the USDW aquifer were interpreted. Long-term risks of potential CO 2 leakage were then evaluated with field-scale numerical models using the regional hydrogeological characteristics and reaction parameters obtained from our experiments and simulations. Results suggest that carbonate mineral impurity and cation exchange are key mechanisms for interactions between CO 2 and the aquifer sediment. Additionally, for a large leakage rate of 0.1 % injection from one leaky well, the leakage plume might impact an area of 300 m in diameter and significantly affect the local water quality by changing pH and cation concentrations (e.g., Zn, Ba and Sr). After leakage ceases, the zone of impacted fluids would not migrate significantly in subsequent decades due to a low regional groundwater flowrate (for this case study). The relatively small area of impact might not be detected in a monitoring well given the broader spacing in a typical field scenario. Effective early leakage detection may require additional tools, e.g., borehole CO 2 movement, four-dimensional seismicity, CO 2 soil flux, samples from deeper aquifers, etc., to ensure effective leakage detection and long-term safety of GCS projects.

58 GEOSCIENCES↗
DOE OSTI2021

TOUGHREACT V4.12

TOUGHREACT V4.12 is a 3-D reactive transport code that handles to non-isothermal, multiphase/multicomponent fluid flow, heat transport, aqueous and gaseous species advection-diffusion, and equilibrium/kinetic water-gas-rock-biological reactions. TOUGHREACT V4.12 is based on TOUGHREACT V3.3, with several new features including: an option to compute activity coefficients using the Pitzer ion interaction model; implementation of ECO2N V2.0 for temperatures up to 300 C; options to simulate forward and reverse osmosis, including 2D Poiseuille flow; addition of EOS8 and revisions for EOS5 and EWASG with H2(g); addition of gas species decay, various new output formats and time step control options; many bug fixes.

Spycher, Nicolas↗
DOE OSTI2025

Impact of the delayed energy deposition in TREAT on transient dynamics

Estimating the energy released during a reactivity insertion accident (RIA) is of prime importance. TREAT is an experimental reactor designed to simulate these transients. Typically, models of these transients assume instantaneous energy deposition. However, a delayed energy deposition component exists. This work leverages the advanced capabilities of ALFRED, a high-fidelity Monte Carlo code for particle transport, to study the impact of this delayed component on RIA transient dynamics in TREAT. The study reveals that the delayed component can affect the energy released by up to $3\%$ for natural pulse transients. Understanding the impact of the delayed energy deposition component will enable the development of more accurate models, which will assist in designing experiments in TREAT and evaluating their safety.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2014

Assessing the Ability of Instantaneous Aircraft and Sonde Measurements to Characterize Climatological Means and Long-Term Trends in Tropospheric Composition

Over four decades of measurements exist that sample the 3-D composition of reactive trace gases in the troposphere from approximately weekly ozone sondes, instrumentation on civil aircraft, and individual comprehensive aircraft field campaigns. An obstacle to using these data to evaluate coupled chemistry-climate models (CCMs)the models used to project future changes in atmospheric composition and climateis that exact space-time matching between model fields and observations cannot be done, as CCMs generate their own meteorology. Evaluation typically involves averaging over large spatiotemporal regions, which may not reflect a true average due to limited or biased sampling. This averaging approach generally loses information regarding specific processes. Here we aim to identify where discrete sampling may be indicative of long-term mean conditions, using the GEOS-Chem global chemical-transport model (CTM) driven by the MERRA reanalysis to reflect historical meteorology from 2003 to 2012 at 2o by 2.5o resolution. The model has been sampled at the time and location of every ozone sonde profile available from the Would Ozone and Ultraviolet Radiation Data Centre (WOUDC), along the flight tracks of the IAGOSMOZAICCARABIC civil aircraft campaigns, as well as those from over 20 individual field campaigns performed by NASA, NOAA, DOE, NSF, NERC (UK), and DLR (Germany) during the simulation period. Focusing on ozone, carbon monoxide and reactive nitrogen species, we assess where aggregates of the in situ data are representative of the decadal mean vertical, spatial and temporal distributions that would be appropriate for evaluating CCMs. Next, we identically sample a series of parallel sensitivity simulations in which individual emission sources (e.g., lightning, biogenic VOCs, wildfires, US anthropogenic) have been removed one by one, to assess where and when the aggregated observations may offer constraints on these processes within CCMs. Lastly, we show results of an additional 31-year simulation from 1980-2010 of GEOS-Chem driven by the MACCity emissions inventory and MERRA reanalysis at 4o by 5o. We sample the model at every WOUDC sonde and flight track from MOZAIC and NASA field campaigns to evaluate which aggregate observations are statistically reflective of long-term trends over the period.

Atmospheric composition↗
DOE OSTI2020

Generation of reactive species in water film dielectric barrier discharges sustained in argon, helium, air, oxygen and nitrogen

Activation of liquids with atmospheric pressure plasmas is being investigated for environmental and biomedical applications. When activating the liquid using gas plasma produced species (as opposed to plasmas sustained in the liquid), a rate limiting step is transport of these species into the liquid. To first order, the efficiency of activating the liquid is improved by increasing the ratio of the surface area of the water in contact with the plasma compared to its volume—often called the surface-to-volume ratio (SVR). Maximizing the SVR then motivates the plasma treatment of thin films of liquids. In this paper, results are discussed from a computational investigation using a global model of atmospheric pressure plasma treatment of thin water films by a dielectric barrier discharge (DBD) sustained in different gases (Ar, He, air, N 2 , O 2 ). The densities of reactive species in the plasma activated water (PAW) are evaluated. The residence time of the water in contact with the plasma is increased by recirculating the PAW in plasma reactor. Longer lived species such as H 2 O 2aq and NO 3 - aq accumulate over time (aq denotes an aqueous species). DBDs sustained in Ar and He are the most efficient at producing H 2 O 2aq , DBDs sustained in argon produces the largest density of NO 3 - aq with the lowest pH, and discharges sustained in O 2 and air produce the highest densities of O 3aq . Finally, comparisons to experiments by others show agreement in the trends in densities in PAW including O 3aq , OH aq , H 2 O 2aq and NO 3 - aq , and highlight the importance of controlling desolvation of species from the activated water.

42 ENGINEERING↗
NASA NTRS2018

Profiles of Reactive Trace Gases over Remote Oceans During ATom

The Atmospheric Tomography (ATom) mission deployed an extensive gas and aerosol payload on the NASA DC-8 aircraft on four campaigns spanning each season. ATom systematically sampled the atmosphere from 0.2 to 12 kilometer altitude, from 85 degrees North Latitude to 65 degrees South Latitude, in both the Pacific and the Atlantic to provide detailed profiles of chemical composition over the remote oceans. We will present profiles of reactive trace species, such as O3, NOx, NOy, HOx, HCHO, and several other short-lived source gases. We will combine these measurements with results from a 0-D box model to show their utility in (1) evaluating gradients in latitude/season, (2) identifying contributions of pollution from long-range and convective transport, and (3) evaluating column measurements from remote sensing satellite instruments.

ISAF↗
DOE OSTI2026

Ion correlations explain kinetic selectivity in diffusion-limited solid-state synthesis reactions

Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pairwise reaction approaches have navigated the thermodynamic landscape with first-principles data but lack kinetic information, limiting their effectiveness. This gap leads to suboptimal precursor selection and predictions, especially for reactions forming competing phases with similar formation energies, where ion diffusion is a critical influence. Here we demonstrate an inorganic synthesis framework by incorporating machine learning-derived transport properties through ‘liquid-like’ product layers into a thermodynamic cellular reaction model. In the Ba–Ti–O system, known for its competitive polymorphism, we obtain accurate predictions of phase formation with varying BaO:TiO2 ratios as a function of time and temperature. We find that diffusion–thermodynamics interplay governs phase compositions, with cross-ion transport coefficients critical for predicting diffusion-limited selectivity. This work bridges length scales and timescales by integrating solid-state reaction kinetics with first-principles thermodynamics and spatial reactivity.

Atomistic models↗
NASA NTRS1999

[A Study of Data From the Photochemistry of Ozone Loss in the Arctic Region In Summer (POLARIS) Mission]

The Photochemistry of Ozone Loss in the Arctic Region In Summer (POLARIS) mission was designed to investigate the natural summer decrease of stratospheric ozone levels. Both polar regions have large and distinct annual cycles of ozone column amounts. In northern spring, the average level is over 450 Dobson units (DU), decreasing to less than 275 DU by September. In order to cover this period of ozone decrease, POLARIS was conducted in three deployment phases from Fairbanks, Alaska, (650N) during the summer of 1997. The principal measurement platforms were the NASA ER-2 high-altitude aircraft and stratospheric balloons. Additional measurements were provided by ground-based instruments, sondes, and satellites. POLARIS observations included ozone, meteorological variables, particles, long-lived chemicals, and short-lived radicals. During the field deployments, several modeling and theoretical groups participated in flight planning and data evaluation activities. The interpretive studies in this Special Section of the Journal of Geophysical Research are a first comprehensive examination of the POLARIS data set, addressing stratospheric ozone abundances and its changes; the role of aerosols; details of the photochemistry of reactive species; transport of stratospheric air and the correlations of long-lived species; and measurement intercomparisons.

Newman, Paul A.↗
DOE OSTI2026

FY26 Progress on Demonstration of a Multiphysics Steady State Capability for Modeling Core Radial Expansion in SFRs

Under the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism in liquid metal-cooled fast reactors and involves multiphysics effects including radiation transport, fluid flow, heat transfer, and mechanical response to temperature and flux gradients. This report summarizes recent progress on developing a multiphysics, MOOSE-based workflow to predict core bowing and associated reactivity feedback. Significant new capabilities in the reactor physics code Griffin - sodium backfill and pin power reconstruction for deformed geometries - were applied in this effort. This year’s work included verification, code comparisons, sensitivity studies, and coupled demonstrations that advance the state of MOOSE-based core bowing workflow. Griffin’s sodium backfill capability was verified by demonstrating that its automated treatment of geometry expansion and material-density updates reproduces manual calculations exactly, confirming solid mass conservation and proper coolant backfilling in expanded geometries. Reconstructed pin powers were compared for Griffin’s ductheterogeneous and ring-heterogeneous treatments in single-, seven-, and nineteen-assembly cases, with best agreement observed in lower-leakage configurations and the duct-heterogeneous approach offering substantially lower computational cost. Thermal-hydraulic sensitivity sensitivities showed that MOOSE SCM, SAM, and CFD are expected to produce similar deformation predictions despite variances in their temperature predictions, and that explicit treatment of inter-assembly flow becomes increasingly important as gap flow rate increases. Finally, coupled demonstrations on small multi-assembly configurations using Griffin, MOOSE Solid Mechanics, MOOSE SCM, and Heat Conduction produced physically consistent reactivity feedback from thermal expansion and bowing. The coupled demonstrations simulated grid plate expansion as well as resultant core bowing at full power conditions. Simplifications were made in current workflow, namely the assumption of instantaneous full power conditions following hot zero power, and pre-expanding the Griffin geometry axially due to lack of an axial fuel pin expansion model and temperature feedback to Griffin.

Wozniak, Nicholas↗
DOE OSTI2022

UO 2 -liquid metal suspension fuel concept for enhanced passive safety of LWRs: A heat pipe case study

This work proposes a novel fuel concept for use in light-water type reactors (LWRs): UO 2 particles suspended in a low-melting-point liquid metal (LM). This new fuel form offers lower energy density and higher thermal conductivity, thus enhancing the fuel’s thermal performance compared to sintered UO 2 pellets. Two candidate alloys for the LM are proposed based on previous studies into accident-tolerant fuels: Bi-Pb-Sn and Pb-Sn. Ten research questions are provided to guide future development of this fuel. A simple heat pipe model was constructed by coupling a reactor physics code to a heat transport code and other physics modules. Scoping calculations were performed on this model core as a preliminary investigation into five of the research questions. A fuel with 13 wt% UO 2 was shown to maintain a steady-state peak coolant channel wall temperature below 400 °C, and maintain criticality via self-regulating reactivity feedback. Shortcomings of the present model are discussed in this work, along with proposed future model improvements and fuel development. The appendix provides an example of a reactor concept that could be developed to utilize this fuel, but more modeling and experimental work are needed before a full reactor concept can be developed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗