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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Uncertainty propagation in pore water chemical composition calculation using surrogate models

Performance assessment in deep geological nuclear waste repository systems necessitates an extended knowledge of the pore water chemical conditions prevailing in host-rock formations. In the last two decades, important progress has been made in the experimental characterization and thermodynamic modeling of pore water speciation, but the influence of experimental artifacts and uncertainties of thermodynamic input parameters are seldom evaluated. In this respect, we conducted an uncertainty propagation study in a reference geochemical model describing the pore water chemistry of the Callovian-Oxfordian clay formation. Nineteen model input parameters were perturbed, including those associated to experimental characterization (leached anions, exchanged cations, cation exchange selectivity coefficients) and those associated to generic thermodynamic databases (solubilities). A set of 13 quantities of interest were studied by the use of polynomial chaos expansions built non-intrusively with a least-squares forward stepwise regression approach. Training and validation sets of simulations were carried out using the geochemical speciation code PHREEQC. The statistical results explored the marginal distribution of each quantity of interest, their bivariate correlations as well as their global sensitivity indices. The influence of the assumed distributions for input parameters uncertainties was evaluated by considering two parametric domain sizes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Interseismic Strain Accumulation between the Colorado Plateau and the Eastern California Shear Zone: Implications for the Seismic Hazard near Las Vegas, Nevada

ABSTRACT Crustal deformation in the central Basin and Range between the Colorado plateau and the Eastern California Shear Zone is active but slow, making it a challenge to assess how strain is distributed and crustal motion transferred. However, knowledge of strain rates is very important, particularly for addressing the seismic hazard for both the Las Vegas urban area and the site of the proposed Yucca Mountain nuclear waste repository, in southern Nevada. Global Positioning System (GPS) data provide important constraints, particularly now that the GPS network in the area has substantially expanded in recent years. However, because deformation is slow, it is important to mitigate any transient tectonic and nontectonic signals to obtain the most accurate long-term interseismic motion and robust estimation of strain rates. We use data from all GPS stations in the region including both long-running continuous and semicontinuous stations. We model and remove postseismic displacements at these stations using source parameters for 41 events, dating back to the 1700 Cascadia megathrust earthquake, which contribute significantly to the deformation field within the central Basin and Range. We also remove correlated noise from the time series with the common-mode component imaging technique. We find that removal of both the postseismic transients and common-mode noise substantially reduces the uncertainties and spatial variation in the velocities. We find east–west extension across the Las Vegas Valley of 0.5–0.6 mm/yr. The interseismic strain rate field, calculated with the final velocities, reveals higher strain rates through southern Nevada than in previous studies, with rates within Las Vegas Valley of 8.5±2.4×10−9 yr−1. Our results also confirm shear along the Pahranagat shear zone, but the estimated amplitude is strongly affected by postseismic relaxation.

Geochemistry & Geophysics↗
DOE OSTI2025

Analcime-wairakite formation during experimental cement-bentonite alteration at 200–300 °C

Engineered barrier system materials in nuclear waste repositories may undergo hydrothermal alteration in response to groundwater saturation and heating events over their long operational timescales. Hydrothermal interactions between engineered materials (e.g., bentonite buffers, cements, waste canister materials) and the host rock environment may drive alteration processes that affect the advantageous properties of some barrier materials. However, such alteration will also promote the formation of zeolites, hydrothermally formed minerals that may themselves act to isolate radionuclides. Understanding the environmental conditions that control radionuclide-sorbing properties of zeolites, such as Si/Al ratio or Na content, will be valuable for assessing the changing properties of engineered barrier materials in the case of an in situ heating event. Here, we present experimental work characterizing the formation of zeolites during hydrothermal interactions between generic clay and cement barrier materials, with a focus on the analcime-wairakite zeolite series, which has known radionuclide sorption and exchange properties. We present the results of hydrothermal experiments combining uncured ordinary Portland cement powder with steel and Wyoming bentonite in the presence of Opalinus clay and a synthesized Opalinus clay groundwater to simulate water-saturated conditions in an argillaceous rock repository. The experiments were conducted isothermally at 200 or 300 °C for 8 to 24 weeks. In contrast to analogous studies that did not include cement reactants, we observed the formation of analcime-group minerals in all experiments. The addition of cement resulted in lower Si/Al ratios in the zeolites compared to similar studies that did not include cement. The presence of cement as a reactant was interpreted to promote analcime formation at 200 °C. At 300 °C, we observed higher calcium and silica concentrations in the aqueous solutions as well as increased wairakite formation and decreased analcime formation compared to the experiments at 200 °C. These results show a fully realized analcime-wairakite solid solution that falls between Si/Al = 2 (ideal) and a trend of analcime minerals that have increasing Si/Al ratios with increasing Na/(Na+Ca). Our results show predictable relationships between the Si/Al ratio and the analcime-wairakite content under hydrothermal conditions and illustrate that repository material interactions may promote the formation of zeolites in the analcime-wairakite solid-solution series during heating events in the subsurface.

58 GEOSCIENCES↗
DOE OSTI2023

Investigating the Roughness and Advance Rate of the Weathering Interface (Final Report)

To understand geological systems that are important to our national well-being -- such as nuclear waste repositories or hydraulically fractured rocks -- requires the ability to make quantitative projections of the evolution of rock-water systems forward in time. A fundamental goal of much of our geochemical research was focused on development of numerical models of reactive transport to simulate the evolution of natural water-rock systems. The geochemical community has provided such models and they are rapidly being improved with field-model cross-testing. This project was especially impactful in field-model testing for well-constrained weathering systems to provide new conceptual understanding of how these systems function.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2023

Quantifying model prediction sensitivity to model-form uncertainty

Computational and mathematical models are essential to understanding complex systems and phenomena. However, when developing such models, limited knowledge and/or resources necessitates the use of simplifying assumptions. It is therefore crucial to quantify the impact of such simplifying assumptions on the reliability and accuracy of resulting model predictions. This work develops a first-of-its-kind approach to quantify the impact of physics modeling assumptions on predictions. Here, we leverage the emerging field of model-form uncertainty (MFU) representations, which are parameterized modifications to modeling assumptions, in combination with grouped Sobol’ indices to quantitatively measure an assumption’s importance. Specifically, we compute the grouped Sobol’ index for the MFU representation’s parameters as a single importance measure of the assumption for which the MFU representation characterizes uncertainty. To ensure this approach is robust to the subjective choice of how to parameterize a MFU representation, we establish bounds for the difference between sensitivity results for two different MFU representations based on differences in model prediction statistics. The capabilities associated with this approach are demonstrated on three exemplar problems: an upscaled subsurface contaminant transport problem, ablation modeling for hypersonic flight, and nuclear waste repository modeling. We found that our grouped approach is able to assess the impact of modeling assumptions on predictions and offers computational advantages over classical Sobol’ index computation while providing more interpretable results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Performance assessment for climate intervention (PACI): preliminary application to a stratospheric aerosol injection scenario

As the prospect of exceeding global temperature targets set forth in the Paris Agreement becomes more likely, methods of climate intervention are increasingly being explored. With this increased interest there is a need for an assessment process to understand the range of impacts across different scenarios against a set of performance goals in order to support policy decisions. The methodology and tools developed for Performance Assessment (PA) for nuclear waste repositories shares many similarities with the needs and requirements for a framework for climate intervention. Using PA, we outline and test an evaluation framework for climate intervention, called Performance Assessment for Climate Intervention (PACI) with a focus on Stratospheric Aerosol Injection (SAI). We define a set of key technical components for the example PACI framework which include identifying performance goals, the extent of the system, and identifying which features, events, and processes are relevant and impactful to calculating model output for the system given the performance goals. Having identified a set of performance goals, the performance of the system, including uncertainty, can then be evaluated against these goals. Using the Geoengineering Large Ensemble (GLENS) scenario, we develop a set of performance goals for monthly temperature, precipitation, drought index, soil water, solar flux, and surface runoff. The assessment assumes that targets may be framed in the context of risk-risk via a risk ratio, or the ratio of the risk of exceeding the performance goal for the SAI scenario against the risk of exceeding the performance goal for the emissions scenario. From regional responses, across multiple climate variables, it is then possible to assess which pathway carries lower risk relative to the goals. The assessment is not comprehensive but rather a demonstration of the evaluation of an SAI scenario. Future work is needed to develop a more complete assessment that would provide additional simulations to cover parametric and aleatory uncertainty and enable a deeper understanding of impacts, informed scenario selection, and allow further refinements to the approach.

climate intervention↗
NASA NTRS1988

Interactions of silicate glasses with aqueous environments under conditions of prolonged contact and flow

This paper discusses mechanisms involving saturation and reactions that lead to the formation of altered phases in silicate glasses considered for use in geologic repositories for nuclear waste. It is shown that the rate of dissolution of silicate glasses exposed to a broad range of contact times, leachant compositions, and surface-to-volume ratios is strongly affected by the presence of reactive species such as Al, Mg, and Fe. The reactive materials may originate in the leachant or, under conditions of high surface-to-volume ratio, in the glass itself. The effects of glass composition on the course of the corrosion process can be viewed in terms of the formation of a surface layer on the leached glass; the type, composition, and structure of this layer control the dissolution behavior of the glass.

Barkatt, Aaron↗
NASA NTRS2014

Humic Acid Complexation of Th, Hf and Zr in Ligand Competition Experiments: Metal Loading and Ph Effects

The mobility of metals in soils and subsurface aquifers is strongly affected by sorption and complexation with dissolved organic matter, oxyhydroxides, clay minerals, and inorganic ligands. Humic substances (HS) are organic macromolecules with functional groups that have a strong affinity for binding metals, such as actinides. Thorium, often studied as an analog for tetravalent actinides, has also been shown to strongly associate with dissolved and colloidal HS in natural waters. The effects of HS on the mobilization dynamics of actinides are of particular interest in risk assessment of nuclear waste repositories. Here, we present conditional equilibrium binding constants (Kc, MHA) of thorium, hafnium, and zirconium-humic acid complexes from ligand competition experiments using capillary electrophoresis coupled with ICP-MS (CE- ICP-MS). Equilibrium dialysis ligand exchange (EDLE) experiments using size exclusion via a 1000 Damembrane were also performed to validate the CE-ICP-MS analysis. Experiments were performed at pH 3.5-7 with solutions containing one tetravalent metal (Th, Hf, or Zr), Elliot soil humic acid (EHA) or Pahokee peat humic acid (PHA), and EDTA. CE-ICP-MS and EDLE experiments yielded nearly identical binding constants for the metal- humic acid complexes, indicating that both methods are appropriate for examining metal speciation at conditions lower than neutral pH. We find that tetravalent metals form strong complexes with humic acids, with Kc, MHA several orders of magnitude above REE-humic complexes. Experiments were conducted at a range of dissolved HA concentrations to examine the effect of [HA]/[Th] molar ratio on Kc, MHA. At low metal loading conditions (i.e. elevated [HA]/[Th] ratios) the ThHA binding constant reached values that were not affected by the relative abundance of humic acid and thorium. The importance of [HA]/[Th] molar ratios on constraining the equilibrium of MHA complexation is apparent when our estimated Kc, MHA values attained at very low metal loading conditions are compared to existing literature data. Overall, experimental data suggest that the tetravalent transition metal/-actinide-humic acid complexation is important over a wide range of pH values, including mildly acidic conditions, and thus, these complexes should be included in speciation models.

humic acid↗
DOE OSTI2025

Past Approaches for Spent Nuclear Fuel, Transuranic, and High-Level Waste Disposal in the United States—Part 2: Siting Process, Staged Development, and Public Preferences

This report presents pertinent aspects of the ~50-year United States experience in siting a mined geologic disposal repository for spent nuclear fuel (SNF), transuranic (TRU) waste, and high-level radioactive waste (HLW) as related to site selection and the staged process for site investigations as specified in the Nuclear Waste Policy Act of 1982 and generic and site-specific regulations of the US Department of Energy (DOE), US Environmental Protection Agency (EPA), and US Nuclear Regulatory Commission (NRC). The roles of the Environmental Impact Statement and guidance in international consensus standards by the International Atomic Energy Agency are also mentioned. The focus is on siting and developing the Waste Isolation Pilot Plant, an operating repository for TRU waste from atomic energy defense activities, and the proposed Yucca Mountain repository for commercial SNF and HLW. In the social dimension, the role of institutional stakeholders is described. Past national surveys related to waste management options for storage and disposal provide insight on public preferences of other stakeholders. The descriptions are intended to help other countries more fully understand the stages adopted for siting and developing repositories in the United States.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Time-dependent THMC properties and microstructural evolution of damaged rocks in excavation damage zone

Modeling coupled thermo-hydro-mechanical-chemical (THMC) processes in host rocks near high-level nuclear waste (HLW) repositories at various time scales is an extremely challenging task. The current study integrates experimental, theoretical, and numerical methods in assessing the evolution of excavation damage zone (EDZ) over time and its implication on the long-term migration of hazardous species. Argillite and rock salt and are the focus of this study. The first part of the report presents a novel time-dependent directional microcrack damage theory for generic brittle rocks. It features detailed statistical description of the microcracks within a damaged solid, permitting a direct upscaling of microscale processes such as crack growth kinetics, crack closure/opening, sliding friction to explain the macroscopic creep, nonlinear elasticity, shear dilation, and loading-unloading hysteresis. This provides a basic platform for describing the anisotropic mechanical and transport properties of damaged rocks during excavation and subsequent THMC loadings. The model is validated and numerically implemented to Finite Element (FE) package ABAQUS through the user-defined material (UMAT) interface and have demonstrated great potential in resolving the time-dependent and anisotropic evolution of damage in the EDZ. The second part of the report presents a multi-scale experimental effort in characterizing the thermal, hydraulic, and mechanical properties of Mancos shale and Avery Island salt. For the Mancos shale, triaxial compression tests are performed at different confining pressures and temperatures to probe its thermomechanical properties relevant to HLW repositories. The obtained stress-strain data are interpreted using the proposed directional damage theory. Post-test specimens are subjected to gas permeability tests to reveal the correlation between permeability and the degree of microcracking. At microscale, temperature-controlled nanoindentation tests are performed and found a linear correlation between fracture toughness and elastic modulus from 25°C to 300°C. For Avery Island salt, we have designed and manufactured a novel relative-humidity controlled uniaxial creep device. Long-term creep tests at low stresses (< 5 MPa) are performed at different levels of relative humidity (RH). Besides confirming the much higher creep rates as one would expect through extrapolating the high-stress creep data, the results reveal that the steady-state creep rate of rock salt is strongly dependent on the ambient RH, an aspect that is often neglected in the literature. Both behaviors can be attributed to the pressure-solution creep mechanism which dominates at low stress and high RH levels. The third part of the report explores a set of numerical strategies in modeling the THMC behavior of porous geomaterials. A fully implicit, monolithic FE solution that can flexibly interface with different material models and coupling mechanisms for THMC problems is developed and verified through the ABAQUS user-defined element (UEL) interface. The scheme is used to study the THM response of a hypothetical HLW storage site with reference to an existing in-situ heater test. Strategies for integrating the UEL and the microcrack UMAT are suggested. Another numerical endeavor of this study is to implement a higher-order asymptotic homogenization method to account for the heterogeneous porous structures. The same method is then extended to perform microstructure-informed thermo-mechanical modeling of generalized continua. The above outcomes of this project provide a strong thrust towards enhancing the fundamental understanding and modeling capability of the long-term evolution of host rocks in EDZ, thus helping achieve the design goal of 1-million-year isolation of high-level nuclear wastes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Temperature-dependent microbial reactions by indigenous microbes in bentonite under Fe(III)- and sulfate-reducing conditions

Bentonite is a promising buffer material for constructing spent nuclear fuel (SNF) repositories. However, indigenous microbes in bentonite can be introduced to the repository and subsequent sealing of the repository develops anoxic conditions over time which may stimulate fermentation and anaerobic respiration, possibly affecting bentonite structure and SNF repository stability. Moreover, the microbial activity in the bentonite can be impacted by the heat generated from radionuclides decay. Therefore, to investigate the temperature effect on microbial activities in bentonite, we created microcosms with WRK bentonil (a commercial bentonite) using lactate as the electron donor, and sulfate and/or ferrihydrite (Fe(III)) as electron acceptors with incubation at 18 °C and 50 °C. Indigenous WRK microbes reduced sulfate and Fe(III) at both temperatures but with different rates and extents. Lactate was metabolized to acetate at both temperatures, but only to propionate at 18 °C during early-stage microbial fermentation. More Fe(III)-reduction at 18 °C but more sulfate-reduction at 50 °C was observed. Thermophilic and/or metabolically flexible microbes were involved in both fermentation and Fe(III)/ sulfate reduction. In conclusion, our findings illustrate the necessity of considering the influence of temperature on microbial activities when employing bentonite as an engineered buffer material in construction of SNF repository barriers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Seismic response of vertical dry storage casks under three-dimensional earthquake motions

Ensuring the long-term seismic safety of dry storage casks (DSCs) is becoming increasingly critical as these systems evolve from temporary to de facto permanent repositories for spent nuclear fuels. Traditional seismic soil–structure interaction (SSI) assessment methods use one-dimensional deconvolution or simplified boundary conditions to model incident waves. Although computationally appealing, simplifying assumptions may alter the seismic risk by neglecting the full complexity of three-dimensional (3D) wave propagation effects. To address this challenge, this paper introduces a novel high-fidelity computational framework that leverages the Domain Reduction Method (DRM) with perfectly matched layers (PML) to accurately transfer complex, 3D seismic wavefields from regional-scale fault-rupture simulations into local-scale finite element models of DSCs. Using broadband, physics-based ground motions from a generic M w 7.0 strike-slip event, both single-cask and multi-cask configurations were investigated under near- and far-field conditions. Emphasis is placed on capturing complex SSI, spatial variability in the ground motion, and nonlinear phenomena such as cask rocking and sliding. Numerical results demonstrate that near-field conditions, where forward directivity and fling-step effects dominate, lead to significantly higher DSC rocking and sliding. Far-field cases, by contrast, generally exhibit modest responses. Incorporating SSI tends to amplify or alter DSC response spectra and introduce response variability, which underscores the need for site-specific evaluations and robust modeling approaches to ensure the seismic integrity of DSCs in interim spent fuel storage installations.

Das, Tonmoy↗
DOE OSTI2026

Semi-Dynamic Leach Testing of Densified Silicon-based Iodine Waste Forms

Iodine waste forms (IWF) require a conceptual corrosion release model (CCRM) to provide iodine (I) release rates for performance modeling nuclear waste disposal repositories. To develop a CCRM, an understanding of the corrosion mechanisms of the IWF are required along with data from consistent test methods to parameterize the model. The present study has advanced both areas by providing and assessing the corrosion resistance of IWF types based on their processing history in minor variations of semi-dynamic leach tests. The test included a series of semi-dynamic leach tests using monolithic IWFs in deionized water (leachant). Several experiments were conducted under alternate test conditions with changes to temperature, leachant replacement, leachant pH, leachant volume, masking, and surface finish to elucidate if varying these conditions impacted IWF corrosion behavior. Tests were conducted on two classes of IWFs: (1) I-bearing silver-mordenite (AgZ) materials processed by hot isostatic pressing (HIP) at different temperatures, pressures, sizes, and times; and (2) I-bearing silver-functionalized silica aerogels (SFA) processed by either HIP or spark plasma sintering (SPS). The corrosion susceptibility of AgZ samples was influenced by HIP temperature and pressure. The SPS SFAs retained I far better than HIP SFAs. Additional findings in this study include: (1) The iodine dissolution rate decreased with decreasing temperature, (2) a common ion effect may occur and slow dissolution of the host phase if the leachant is not regularly replaced, (3) pH controls the dissolution rate, and (4) the iodine dissolution rate slows with extended test time (up to 224 days). Based on this work, these parameters should thus be represented when developing a CCRM.

corrosion↗
DOE OSTI2024

Proceedings of the 13 th US/German Workshop on Salt Repository Research, Design, and Operation

This report summarizes the proceedings of the 13 th US/German Workshop on Salt Repository Research, Design, and Operation hosted by Sandia National Laboratories on June 20-23, 2023, in Santa Fe, New Mexico, USA. Over 60 participants attended, representing Germany, United States, the Netherlands, Australia, and the United Kingdom, along with the IAEA. The purpose of the US/German Workshop is to foster in-person collaboration and dialogue amongst salt repository researchers and nuclear waste disposal implementers across international organizations. The workshop included five sessions of topical presentations and two breakout sessions to promote additional discussion on compelling topics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Multiphysics modeling of a critical dual-purpose canister in a saturated geological repository

Dual purpose dry cask storage canisters for spent nuclear fuel are designed for storage and transportation, but are not licensed for permanent disposal in a geological repository. If dual purpose canisters were to be used to dispose of spent nuclear fuel in a geological repository, they would be expected to eventually breach and be flooded with groundwater, and it is shown that some fraction of these canisters will achieve criticality. In order to evaluate the consequences of canisters going critical in a repository, an initial capability has been developed for estimating the quasi-static power level of a critical canister using loosely coupled multiphysics simulations. The low power level in a critical canister enables coupling through precomputed physics proxies. This calculated power level is then used to compute the change in the critical canister’s isotopic inventory as a function of time. Three as-loaded canisters are evaluated and two were found to have power levels below 4 kW, with a modest effect on the radiological inventory over time. This effort also shows that although some DPCs will have extremely peaked power shapes, the relatively low power and long-time scales result in relatively homogenized thermohydraulic properties in the water within the DPC.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗