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DOE OSTI2023

Using Multiple Geophysical Methods to Refine a Stratigraphic Conceptual Site Model at a Nuclear Waste Site

At contaminated sites, there is a critical reliance on conceptual site models of which a key component is the geologic framework model (GFM), which is used to build predictive fate and transport modeling in support of remediation goals. Here, we detail an ongoing study at a nuclear waste site (Hanford Site, Washington, USA) where surface geophysical methods were used to complement existing borehole information and to help site new boreholes to update and refine the GFM. Ground-based electrical resistivity tomography (ERT), time-domain electromagnetics (TEM), and seismic data was acquired on the Hanford Site’s Central Plateau, where the presence of a hydraulically transmissive subsurface feature, or paleochannel, was suspected but uncertain based on contaminant concentrations at sparsely located boreholes. To assess and compare ERT, TEM, and seismic geophysical datasets, co-located data was acquired in an area where the existing GFM was more certain. Surrounding the suspected paleochannel, ERT and seismic refraction tomography showed similar subsurface structures consistent with a channelized feature. While TEM interpretation was limited in the suspected paleochannel area due to a thick resistive top layer and high electromagnetic noise, TEM showed greater utility in a different area where these factors were less prevalent. Based on the results of quasi-3D ERT inversions, we propose updates to the GFM, including identifying a paleochannel. Further, we evaluate the utility of geophysical methods and examine lessons learned that will be used as a basis for continued characterization efforts to support site management decisions and implementation efforts.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

A sharp interface Lagrangian-Eulerian method for rigid-body fluid-structure interaction

Herein this paper introduces a sharp interface method to simulate fluid-structure interaction (FSI) involving rigid bodies immersed in viscous incompressible fluids. The capabilities of this methodology are benchmarked using a range of test cases and demonstrated using large-scale models of biomedical FSI. The numerical approach developed herein, which we refer to as an immersed Lagrangian-Eulerian (ILE) method, integrates aspects of partitioned and immersed FSI formulations by solving separate momentum equations for the fluid and solid subdomains, as in a partitioned formulation, while also using non-conforming discretizations of the dynamic fluid and structure regions, as in an immersed formulation. A simple Dirichlet-Neumann coupling scheme is used, in which the motion of the immersed solid is driven by fluid traction forces evaluated along the fluid-structure interface, and the motion of the fluid along that interface is constrained to match the solid velocity and thereby satisfy the no-slip condition. To develop a practical numerical method, we adopt a penalty approach that approximately imposes the no-slip condition along the fluid-structure interface. In the coupling strategy, a separate discretization of the fluid-structure interface is tethered to the volumetric solid mesh via stiff spring-like penalty forces. Our fluid-structure coupling scheme relies on an immersed interface method (IIM) for discrete geometries, which enables the accurate determination of both velocities and stresses along complex internal interfaces. Numerical methods for FSI can suffer from instabilities related to the added mass effect, but computational tests indicate that the methodology introduced here remains stable for selected test cases across a broad range of solid-fluid mass density ratios, including extremely small, nearly equal, equal, and large density ratios. Biomedical FSI demonstration cases include results obtained using this method to simulate the dynamics of a bileaflet mechanical heart valve in a pulse duplicator, and to model transport of blood clots in a patient-averaged anatomical model of the inferior vena cava.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Controls on Barite (BaSO 4 ) Precipitation in Unconventional Reservoirs

Barite (BaSO 4 ) precipitation is one of the most ubiquitous examples of secondary sulfate mineral scaling in shale oil and gas reservoirs. Often, a suite of chemical additives is used during fracturing operations to inhibit the accumulation of mineral scales, though their efficacy is widely varied and poorly understood. This study combines experimental data and multi-component numerical reactive transport modeling to offer a more comprehensive understanding of the geochemical behavior of barite accumulation in shale matrices under conditions typical of fracturing operations. A variety of additives and conditions are individually tested in batch reactor experiments to identify the factors controlling barite precipitation. Our experimental results demonstrate a pH dependence in the rate of barite precipitation, which we use to develop a predictive model including a pH-dependent term that satisfactorily reproduces our observations. Further, this model is then extended to consider the behavior of three major shale samples of highly variable mineralogy (Eagle Ford, Marcellus, and Barnett). This data-validated model offers a reliable tool to predict and ultimately mitigate against secondary mineral accumulation in unconventional shale reservoirs.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1989

Three dimensional simulation of spatial and temporal variability of stratospheric hydrogen chloride

Spatial and temporal variability of atmospheric HCl columns are calculated for January 1979 using a three-dimensional chemistry-transport model designed to provide the best possible representation of stratospheric transport. Large spatial and temporal variability of the HCl columns is shown to be correlated with lower stratospheric potential vorticity and thus to be of dynamical origin. Systematic longitudinal structure is correlated with planetary wave structure. These results can help place spatially and temporally isolated column and profile measurements in a regional and/or global perspective.

Kaye, Jack A.↗

NASA NTRS2004

Instrumentation for investigation of the depth-dose distribution by the Liulin-5 instrument of a human phantom on the Russian segment of ISS for estimation of the radiation risk during long term space flights

Described is the Liulin-5 experiment and instrumentation, developed for investigation of the space radiation doses depth distribution in a human phantom on the Russian Segment of the International Space Station (ISS). Liulin-5 experiment is a part of the international project MATROSHKA-R on ISS. The experiment MATROSHKA-R is aimed to study the depth dose distribution at the sites of critical organs of the human body, using models of human body-anthropomorphic and spherical tissue-equivalent phantoms. The aim of Liulin-5 experiment is long term (4-5 years) investigation of the radiation environment dynamics inside the spherical tissue-equivalent phantom, mounted in different places of the Russian Segment of ISS. Energy deposition spectra, linear energy transfer spectra, flux and dose rates for protons and the biologically-relevant heavy ion components of the galactic cosmic radiation will be measured simultaneously with near real time resolution at different depths of the phantom by a telescope of silicon detectors. Data obtained together with data from other active and passive dosimeters will be used to estimate the radiation risk to the crewmembers, verify the models of radiation environment in low Earth orbit, validate body transport model and correlate organ level dose to skin dose. Presented are the test results of the prototype unit. The spherical phantom will be flown on the ISS in 2004 year and Liulin-5 experiment is planned for 2005 year. c2004 COSPAR. Published by Elsevier Ltd. All rights reserved.

Cosmic Radiation↗

NASA NTRS2010

Flight Test of an L(sub 1) Adaptive Controller on the NASA AirSTAR Flight Test Vehicle

This paper presents results of a flight test of the L-1 adaptive control architecture designed to directly compensate for significant uncertain cross-coupling in nonlinear systems. The flight test was conducted on the subscale turbine powered Generic Transport Model that is an integral part of the Airborne Subscale Transport Aircraft Research system at the NASA Langley Research Center. The results presented are for piloted tasks performed during the flight test.

Gregory, Irene M.↗

NASA NTRS1998

MAMI: Modeling of the Magnetosphere-Ionosphere-Atmosphere System

Major emphasis of the investigation was the development of theoretical and numerical models of the aurora and of high latitude ionospheric processes. In particular: (1) the NCAR TIGCM (Thermosphere-Ionosphere Global Circulation Model) was updated to include mid and low latitude electrodynamics (this version is called TIE-GCM); (2) the NCAR TIE-GCM was modified to include a more realistic representation of the aurora; (3) the UAF auroral electron transport model was modified to include local acceleration processes; (4) a local ionospheric and auroral model (AURORA) was developed to allow detailed studies of the aurora; (5) a proton-hydrogen transport code has been developed to model proton aurora; and (6) a theory for the production of suprathermal atoms and ions in the upper atmosphere was developed and applied to studies of atomic nitrogen transport and helium escape on open field lines. These models enable us to devise schemes for tile interpretation and quantitative analysis of data obtained by the POLAR spacecraft. Parameterizations were formulated and are available to the GGS investigators. The UVI and VIS teams have adopted these parameterizations and include them in their data analysis. We have developed software for the quantitative interpretation of UVI and VIS images. After the launch of the POLAR satellite we used the image data from UVI and VIS in combination with ground based data from SuperDARN and incoherent scatter radars, magnetometers, and in situ observations from DMSP and NOAA satellites to characterize the state of the ionosphere. A number of event studies have been carried out in cooperation with other CGS theory teams.

Source record↗

NASA NTRS2019

Air Pollution Inputs to the Mojave Desert By Fusing Surface Mobile and Airborne in Situ and Airborne and Satellite Remote Sensing: A Case Study of Interbasin Transport With Numerical Model Validation

Deserts are fragile and highly sensitive ecosystems that increasingly are affected by upwind urban areas and industrial activities. The Los Angeles Basin (LAB) contributes to poor air quality in downwind deserts including the Mojave Desert. Few studies have investigated potential air pollution inputs to the Mojave, whose fragile ecosystem includes endangered plant and animal species. Data were collected on 19 August 2015 by a mobile air quality laboratory, AMOG (AutoMObile trace Gas) Surveyor, that observed inputs can arise from the LAB as well as the San Joaquin Valley (SJV), California. The campaign used a strong methane (CH4) plume as a tracer for the downwind fate of emissions from Bakersfield area petroleum production and also measured ozone (O3). Additional in situ concurrent airborne GHG and O3 data were collected by AJAX - Alpha Jet Atmospheric eXperiment. Both AMOG and AJAX measure winds. Mojave Desert air quality was very poor (visibility ~4 km). Based on the winds, an additional source was inferred beyond the LAB and SJV Basins. Numerical transport modeling and analysis of aerosol lidar data collected the same day by the Cloud Profiling LiDAR onboard the Earth Research-2 stratospheric airplane demonstrated that fires in Northern California were responsible, with prevailing winds transporting air southwards along the eastern Sierra Nevada Range (Bishop Valley) to the Mojave. Whereas the southern and eastern Mojave are impacted by SJV and LAB outflow, the north Mojave generally avoids these inputs. This study shows it can be affected by even distant wildfires, which likely will increase in occurrence and intensity from climate change. Thus, regulatory efforts to reduce air quality impacts on the endangered Mojave ecosystem must include wildfires and also account for the significant differences between different regions of the Mojave. Currently, there is a paucity of studies, highlighting the critical need for field research.

Ira Leifer↗

NASA NTRS2000

An Investigation of Polar Ozone Recovery in the 1997 Southern Hemisphere Spring

A chemical transport model is used to investigate the processes that control the depth and duration of the ozone 'hole' in the lower stratosphere through comparisons of model output with measurements from the Total Ozone Mapping Spectrometer (TOMS) and from the Microwave Limb Sounder (MLS) and Halogen Occultation Experiment (HALOE), both on the Upper Atmosphere Research Satellite (UARS). This study extends previous model comparisons with observations into October and November and examine levels in (greater than 31 hPa) and above (less than 31 hPa) the chemical loss region. Averages of column ozone in the model decrease through mid-October below 31 hPa but begin to increase in mid-September above 31 hPa. An investigation of model-tracer data comparisons and other meteorological parameters indicate that the model presents a consistent picture of top-down recovery and tracer transport. An O03budget study at 500 K (below 31 hPa) and 840 K (above 31 hPa) is carried out to investigate the processes that control the timing of the transition of ozone from a chemical to dynamically driven regime. The model ozone decrease at 500 K is due to chemical loss in August and September but is due to upward motion in October. The ozone increase at 840 K is primarily due to photochemical production, with a smaller contribution from transport. These results show that chemistry and dynamics can play different roles in polar vortex ozone recovery at different levels.

Pierson, J. M.↗

DOE OSTI2023

Prediction of alkaline earth metal ion adsorption on goethite for various background electrolytes with the CD-MUSIC model

As water scarcity drives the use of more saline water sources, contaminant fate and transport models must capture the impact of high concentrations of alkaline earth metal ions (AEMs) and background electrolytes in these more complex waters. By utilizing macroscopic adsorption data from various electrolyte systems, a Charge Distribution – Multisite Complexation (CD-MUSIC) model, capable of incorporating electrolyte adsorption, was able to accurately simulate the adsorption behavior of alkaline earth metal ions onto goethite. The modeling effort was guided by previous spectroscopic and surface complexation modeling of alkaline earth metal adsorption and built on previous CD-MUSIC modeling that accounted for changes in crystal face contributions to the surface site density as a function of specific surface area. Further, the model was constrained to consider only two dominant surface complex species for each metal ion adsorption reaction. These two species were selected from 44 possible species through objective curve fitting of single-solute macroscopic adsorption data. While most of the alkaline earth metal surface complexes formed outer-sphere complexes at the goethite surface, an inner-sphere species was utilized for Mg 2+ . With the surface complex species and equilibrium constants obtained from this study, the calibrated model successfully predicted alkaline earth metal ion adsorption over a wide range of solution and surface conditions; the model predictions encompassed a wide range of pH (5–11), solute/solid ratio (1.37 × 10 -5 – 8.33 × 10 -4 mol -solute /g -solid ), ionic strengths (0.01 M – 0.7 M), and background electrolytes (Na + , Cs + , Rb + , Cl - , and NO 3 - ) using the same crystal face contribution methodology for site density, capacitance values, and surface acidity constants adopted for proton and cadmium adsorption in previous work (Han and Katz, 2019). Model simulations for a range of background water chemistries demonstrated the potential for Mg 2+ to reduce Cd 2+ adsorption to goethite in model seawater and oil- and gas-produced waters.

42 ENGINEERING↗

DOE OSTI2026

Atomistic modeling of lanthanide diffusion in refractory body-centered cubic molybdenum

Lanthanide fission products can strongly interact with candidate cladding alloys, but their transport properties in refractory metals remain poorly understood. Here, in this work, we investigate the atomic-scale diffusion behavior of La, Ce, Pr, and Nd in body-centered cubic (bcc) molybdenum, a potential candidate for advanced nuclear cladding. Self-consistent mean-field transport modeling is performed to evaluate the fission product transport and vacancy mobility, informed by first-principles and nudged elastic band calculations of vacancy formation energies, migration barriers, and solute–vacancy binding characteristics. Compared with bcc Fe, lanthanide solutes in bcc Mo exhibit slower tracer diffusion due to higher vacancy formation and migration energies. Furthermore, the calculations reveal that the influence of fission products on migration barriers in bcc Mo are not as extensive in range compared to bcc Fe. Among the studied lanthanides, La exhibits the strongest vacancy binding while also being the fastest diffuser in Mo. These findings highlight how refractory bcc alloys can reduce fission product infiltration, offering valuable insight into the development of durable cladding systems for advanced reactors.

36 - MATERIALS SCIENCE↗

NASA NTRS2005

A Comparison of Geographic Information Systems, Complex Networks, and Other Models for Analyzing Transportation Network Topologies

This report reviews six classes of models that are used for studying transportation network topologies. The report is motivated by two main questions. First, what can the "new science" of complex networks (scale-free, small-world networks) contribute to our understanding of transport network structure, compared to more traditional methods? Second, how can geographic information systems (GIS) contribute to studying transport networks? The report defines terms that can be used to classify different kinds of models by their function, composition, mechanism, spatial and temporal dimensions, certainty, linearity, and resolution. Six broad classes of models for analyzing transport network topologies are then explored: GIS; static graph theory; complex networks; mathematical programming; simulation; and agent-based modeling. Each class of models is defined and classified according to the attributes introduced earlier. The paper identifies some typical types of research questions about network structure that have been addressed by each class of model in the literature.

Alexandrov, Natalia↗

NASA NTRS2011

Effects of Spatial Resolution on the Simulated Dust Aerosol Lifecycle: Implications for Dust Event Magnitude and Timing in the NASA GEOS-5 AGCM

The NASA GEOS-5 atmospheric transport model simulates global aerosol distributions with an online aerosol module. GEOS-5 may be run at various horizontal spatial resolutions depending on the research application. For example, long integration climate simulations are typically run at 2 deg or 1 deg grid spacing, whereas aerosol reanalysis and forecasting applications may be performed at O.5 deg or 0.25 deg resolutions. In this study, we assess the implications of varying spatial resolution on the simulated aerosol fields, with a particular focus on dust. Dust emissions in GEOS-5 are calculated with one of two parameterizations, one based on the Goddard Chemistry, Aerosol, Radiation, and Transport (GO CART) model and another based on the Dust Entrainment and Deposition (DEAD) model. Emission fluxes are parameterized in terms of the surface wind speed, either the 10-m (GO CART) or friction (DEAD) wind speed. We consider how surface wind speeds and thus the dust emission rates are a function of the model spatial resolution. We find that spatial resolution has a significant effect on the magnitude of dust emissions, as higher resolution versions of the model have typically higher surface wind speeds. Utilizing space-borne observations from MISR, MODIS, and CALIOP, we find that simulated Aerosol Optical Thickness (AOT) distributions respond differently to spatial resolution over the African and Asian source regions, highlighting the need to regional dust emission tuning. When compared to ground-based observations from AERONET, we found improved timing of dust events with as spatial resolution was increased. In an attempt to improve the representation of the dust aerosol lifecycle at coarse resolutions, we found that incorporating the effects of sub-grid wind variability in a course resolution simulation led to improved agreement with observed AOT magnitudes, but did not impact the timing of simulated dust events.

Nowottnick, E.↗

DOE OSTI2024

Enhancing predictive understanding and accuracy in geological carbon dioxide storage monitoring: Simulation and history matching of tracer transport dynamics

Co-injection of conservative tracers with carbon dioxide (CO 2 ) is a viable tool for monitoring subsurface processes during geological CO 2 storage (GCS). This research investigates the simulation and history-matching of a gas tracer (sulfur hexafluoride, SF 6 ) during CO 2 flooding, employing a core flooding result in Berea sandstone. Four extensively used saturation functions are assessed for their efficacy in history matching of CO 2 /SF 6 injection at the core scale. The history-matching process incorporates particle swarm optimization (PSO) to fine-tune constitutive relationships parameters. Next, employing transport models at the aquifer scale, we interrogate the impact on tracer transport and mixing of saturation function uncertainties, arising from the non-uniqueness of constitutive relationships parameters and saturation function types. To assess the effects of geological heterogeneity on behavior of tracer breakthrough curves (BTCs), we employ two normalized parameters assessing the degree of mixing and SF 6 breakthrough time. The aquifer-scale investigation encompasses both homogeneous and heterogeneous systems with and without capillary heterogeneity effects. Our findings underscore the critical importance of addressing saturation function uncertainties, emphasizing the significance of auxiliary experiments and innovative methodologies to enhance predictive accuracy. The findings highlight significant disparities in arrival times, BTC peaks, tails, and mixing levels, even under optimal conditions. Heterogeneity, with or without capillary heterogeneity, plays a crucial role in shaping BTC variations, resulting in accelerated SF 6 breakthrough times and reduced BTC peaks. Evaluation of monitoring points distant from the injector reveals a dampening effect on the SF6 BTC peak, particularly in heterogeneous systems with capillary heterogeneity, where the peak is halved. These insights underscore the challenges associated with tracer monitoring and the necessity for enhanced methodologies to improve predictive accuracy in subsurface processes during GCS.

58 GEOSCIENCES↗

NASA NTRS1979

Program of research in severe storms

Two modeling areas, the development of a mesoscale chemistry-meteorology interaction model, and the development of a combined urban chemical kinetics-transport model are examined. The problems associated with developing a three dimensional combined meteorological-chemical kinetics computer program package are defined. A similar three dimensional hydrostatic real time model which solves the fundamental Navier-Stokes equations for nonviscous flow is described. An urban air quality simulation model, developed to predict the temporal and spatial distribution of reactive and nonreactive gases in and around an urban area and to support a remote sensor evaluation program is reported.

Source record↗

NASA NTRS1983

Composition of the Venus atmosphere

After giving an historical account of the development of Venus atmospheric composition explorations and the various instrumental techniques used in them, attention is given to recommended values for the mixing ratios of gases at altitudes below 100 km. Together with the various constituent groups of gases, their observations, and related processes and models, the mathematical background for current one-dimensional photochemical and transport models is given. Excited species are then discussed, and references to upper limits for the abundances of unobserved gases are listed. Available data on isotopic abundances are assessed, and questions pertinent to the further investigation of the Venus atmosphere's origin and evolution are formulated.

Von Zahn, U.↗

NASA NTRS1998

Coupling Processes between Atmospheric Chemistry and Climate

This is the third semi-annual report for NAS5-97039, covering January through June 1998. The overall objective of this project is to improve the understanding of coupling processes between atmospheric chemistry and climate. Model predictions of the future distributions of trace gases in the atmosphere constitute an important component of the input necessary for quantitative assessments of global change. We will concentrate on the changes in ozone and stratospheric sulfate aerosol, with emphasis on how ozone in the lower stratosphere would respond to natural or anthropogenic changes. The key modeling for this work are the AER 2-dimensional chemistry-transport model, the AER 2-dimensional stratospheric sulfate model, and the AER three-wave interactive model with full chemistry. We will continue developing our three-wave model so that we can help NASA determine the strengths and weaknesses of the next generation assessment models.

Ko, M. K. W.↗

NASA NTRS2009

Chemical Source Inversion using Assimilated Constituent Observations in an Idealized Two-dimensional System

We present a source inversion technique for chemical constituents that uses assimilated constituent observations rather than directly using the observations. The method is tested with a simple model problem, which is a two-dimensional Fourier-Galerkin transport model combined with a Kalman filter for data assimilation. Inversion is carried out using a Green's function method and observations are simulated from a true state with added Gaussian noise. The forecast state uses the same spectral spectral model, but differs by an unbiased Gaussian model error, and emissions models with constant errors. The numerical experiments employ both simulated in situ and satellite observation networks. Source inversion was carried out by either direct use of synthetically generated observations with added noise, or by first assimilating the observations and using the analyses to extract observations. We have conducted 20 identical twin experiments for each set of source and observation configurations, and find that in the limiting cases of a very few localized observations, or an extremely large observation network there is little advantage to carrying out assimilation first. However, in intermediate observation densities, there decreases in source inversion error standard deviation using the Kalman filter algorithm followed by Green's function inversion by 50% to 95%.

Tangborn, Andrew↗