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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Developing Materials for Extreme Environments and Their Use in Nuclear Waste Canisters and Reactors - 20559

The paper focuses on the development of materials which can be utilized in extreme industrial environments. The paper discusses the advancement of materials and their application in components which are utilized in extreme industrial environments as such that of the nuclear field and especially in the nuclear waste field. Nuclear power plants have become an indispensable part of the electricity generation, medical, food processing and many other industries. Though burning small amount of fuel as compared to conventional power plants, they also create waste which is not easy to handle as other types of wastes. The nuclear waste sitting at the bottom of spent fuel tanks around the globe has raised public concerns on how it will be dealt with. Europe has started to give an answer by working on geological repositories. Though till yet, waste has been cooled in spent fuel tanks and after processing, is precisely placed in nuclear waste canisters and casks and transported to sites across the country for further cooling and storage. Though in all this process there had been a great deal of advancement on the type of casks and canisters used and the processes for transporting nuclear material and waste. Often reports about radioactive material leakage, moisture content inside barrels etc. has surfaced. Be it official or unofficial report, there seems a technical failure on how the nuclear waste has been stored and placed at facilities around the globe. The other aspect of this material development is to be beneficial for nuclear reactors. As the technology gets advanced, nuclear reactors change their titles from Gen II to Gen III and so on. The new fleet of upcoming reactors will be exceptionally safer, reliable and more efficient. But these benefits will also bring drawbacks with them. As these reactors will operate at high temperature (above 800 degree Celsius) they also ask for advancement in materials used in the reactor core, fuel used, reactor control etc. The paper tries to answer such concerning questions. The work shows the study done on different material that can be better candidates for extreme environments. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Modeling nuclear waste disposal in crystalline rocks at the Forsmark and Olkiluoto repository sites – Evaluation of potential thermal–mechanical damage to repository excavations

We conduct coupled thermo-hydro-mechanical modeling of a KBS-3V repository design in crystalline rocks, using data and conditions from the Forsmark in Olkiluoto repository sites in Sweden and Finland. The study focuses on repository performance related to the impact of thermal and hydraulic evolution on the potential for thermal–mechanical damage to underground repository excavations. For the designs and conditions considered at the Forsmark and Olkiluoto repository sites, the simulations show a peak temperature well under the adopted performance target of a 100°C maximum temperature, whereas there is still a high potential for thermal–mechanical damage to the KBS-3V waste deposition holes. The thermal–mechanical damage is much more likely if rock permeability is so low that it delays saturation and swelling of bentonite-clay-based backfill beyond the time for the thermal–mechanical peak, which occurs 50 to 100 years after nuclear waste deposition. We also found that sidewalls of the KBS-3V emplacement tunnels are vulnerable to tensile fracturing due to the combined effect of thermal stressing and backfill swelling. The study highlights a strong interaction between bentonite-based backfill and host rock through capillary suction along with induced rock desaturation. A careful design and selection of the bentonite-clay-based backfill materials for KBS-3V tunnels and deposition holes can facilitate a timely saturation and backfill swelling that in turn can minimize thermal–mechanical damage.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

The Off-Site Source Recovery Program Capabilities in Recovering Transuranic Sealed Sources - 17599

Over the past 16 years, the mission of the Off-Site Source Recovery Program (OSRP) has been recovering disused radioactive sealed sources in the interest of national security, public health and safety. This program, which is sponsored by the National Nuclear Security Administration's Office of Global Material Security's Office of Radiological Security, is managed at Los Alamos National Laboratory and Idaho National Laboratory and has recovered sources worldwide. To date, OSRP has recovered more than 38,000 sources from over 1,300 locations worldwide. Since its inception, OSRP has grown from recovering only sealed sources containing one transuranic (TRU) isotope, Pu-239, in the early days of the program, to recovering sealed sources containing several other TRU and non-TRU isotopes. Primarily, OSRP's mission includes Pu-238, Pu-239, Am-241, Cf-252, Cm-244, Sr-90, Cs-137, Co-60, Ir-192 and Ra-226 sources that are US-origin, defense related and not commercially disposable. Over the lifetime of this program the types of recoveries performed have expanded from a single site to multi-site round-up recoveries. An additional approach, referred to as self-ship recoveries, is also used in cases where only a few sources may be present at a licensee's site. In these situations, the licensee ships their source(s) to an OSRP staging facility for ultimate consolidation and disposal. OSRP recovers sources from many types of licensees, with the majority of sources being removed from industry, universities and hospitals. These include sealed sources used in industrial radiological devices like moisture-density gauges and thickness gauges, medical devices such as blood irradiators and radiotherapy devices and sealed sources from nuclear power plants, among others. The recovery and management of sealed sources is a complex process covering multidisciplinary areas, including source construction, characteristics of the radioactive material, source packaging and transportation per DOT regulations, safe and secure storage, and final disposition per waste acceptance criteria of repository sites. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

DPC Disposal Concepts of Operations. Final Report

The U.S. Department of Energy supports an R&D program for evaluating approaches to direct disposal of commercial spent fuel in dual-purpose canisters (DPCs). The major thrusts include alternative measures for treating the possibility of internal criticality events in DPC-based waste packages after thousands of years in a repository. These measures include: 1) injectable fillers, 2) analysis of the consequences of criticality events in a repository should they occur, and 3) options for modifying fuel assemblies or baskets in DPCs at the time they are loaded. This report presents a snapshot of progress in each of these areas drawing on deliverable reports generated during FY18 through FY20. Another aspect of the R&D program is to develop concepts of operations for repositories that would permanently dispose of DPC-based waste packages, considering different generic host media (not site-specific). The idea is to examine whether the disposal of large, heavy, heat-generating waste packages is technically feasible, and to identify the engineering challenges that would arise during implementation of the different disposal concepts. Descriptions of repository features are presented for repositories in salt media, argillite (clay/shale) media, crystalline (e.g., granitic) media, and unsaturated media (considering either alluvium or hard rock). Thermal management criteria for each concept are presented in terms of the maximum waste package thermal power at emplacement, when the repository could be opened, and the duration of repository emplacement operations. The overall message of this report is that direct disposal of commercial spent fuel is technically feasible in different types of geologic host media, but that thermal management and postclosure criticality impose different constraints on each concept. Engineering challenges are recognized and discussed. Treatment of postclosure criticality is identified as an important technical question that receives the majority of attention in the R&D program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Lessons Learned from Site Selection Efforts for Deep Geological Disposal

This report discusses international experiences from site selection of deep geological repositories (DGR) for radioactive waste disposal. Based on experiences from three countries with recent or ongoing site selections, the report describes different site selection approaches and summarizes lessons learned. The German and Swiss programs are two slightly different examples of one end of the spectrum of potential siting approaches: Starting with the entire country, a technically based downselection is performed to select the repository site. The Canadian program is an example of the other end of the spectrum: Here, the program started with an extensive engagement program with Canadians to collaboratively develop a socially acceptable and technically sound national approach for the long-term management of used nuclear fuel. This was followed by the launch of a collaboratively developed consent-based siting process designed to seek an informed and willing host with suitable sites, considering both technical and community well-being site requirements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Overview of Kinectrics' Experience in Characterization of Low and Intermediate Level Waste (L and ILW) - 19144

Kinectrics has over two decades of experience in physico-chemical and radiological characterization of L and ILW generated from the operation and refurbishment of nuclear reactors owned by Ontario Power Generation (OPG). This characterization is required to develop an inventory and also to support the safety case, as well as licensing, of OPG's waste management facilities including its planned Deep Geological Repository (DGR) for Low and Intermediate Level Waste (L and ILW). The typical waste matrices characterized include reactor artefacts, non-processable, compactable, incinerable, ash, assorted resin, filters, and sludge. The objective of this paper is to present an overview of the characterization work undertaken over the years and further elaborate on some recent activities pertaining to characterization of a select subset of L and ILW streams such as pressure tubes, feeder pipes, bulk non-processable and active liquid waste. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Recent Developments in Radioactive Waste Management in the Federal Republic of Germany - 17450

In 2013 the Federal Parliament and the Federal Council passed the Act Concerning the Search and Selection of a Site for a Repository for Heat-Generating Radioactive Waste and the Amendment of Other Acts (Site Selection Act). It was a restart for the search for a repository for especially heat-generating waste in Germany. As a first step in May 2014 the Commission 'Storage of High-Level Radioactive Waste' started their work. Their aim was to debate and clarify the principle questions concerning the management of heat-generating radioactive waste. As well as to evaluate and determine the fundamentals for the Site Selection Process e.g. safety requirements, exclusion criteria, minimum requirements and consideration criteria for the site selection. They also evaluated the organizational and procedural arrangements in the scope of waste management. As a first act to implement the suggestions of this Commission the organizational structures in waste management were greatly altered. This reorganization not only had a significant influence on the waste management of high-active, but also on the management of low- and intermediate-active waste management in the Federal Republic of Germany. In 2015 a second Commission started its work focusing on the funding of waste management in Germany. The results of this Commission were presented in April 2016. At the moment the suggestions of this Commission are being implemented, changing the financial responsibilities for waste management in the Federal Republic of Germany. The presentation will focus on changes and the developments of radioactive waste management in Germany and talk about the ongoing process in implementing the suggestions of the two Commissions. (authors)

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

Improbability of Nuclear Criticality in Compacted Criticality Control Overpacks after Room Closure by Salt Creep at Waste Isolation Pilot Plant

Based on the rationale presented, nuclear criticality is improbable after salt creep causes compaction of criticality control overpacks (CCOs) disposed at the Waste Isolation Pilot Plant, an operating repository in bedded salt for the disposal of transuranic (TRU) waste from atomic energy defense activities. For most TRU waste, the possibility of post-closure criticality is exceedingly small either because the salt neutronically isolates TRU waste canisters or because closure of a disposal room from salt creep does not sufficiently compact the low mass of fissile material. The criticality potential has been updated here because of the introduction of CCOs, which may dispose up to 380 fissile gram equivalent plutonium-239 in each container. The criticality potential is evaluated through high-fidelity geomechanical modeling of a disposal room filled with CCOs during two representative conditions: (1) large salt block fall, and (2) gradual salt compaction (without brine seepage and subsequent gas generation to permit maximum room closure). Geomechanical models of rock fall demonstrate three tiers of CCOs are not greatly disrupted. Geomechanical models of gradual room closure from salt creep predict irregular arrays of closely packed CCOs after 1000 years, when room closure has asymptotically approached maximum compaction. Criticality models of spheres and cylinders of 380 fissile gram equivalent of plutonium (as oxide) at the predicted irregular spacing demonstrate that an array of CCOs is not critical when surrounded by salt and magnesium oxide, provided the amount of hydrogenous material shipped in the CCO (usually water and plastics) is controlled or boron carbide (a neutron poison) is mixed with the fissile contents.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Coupled Thermo-Hydrological-Mechanical-Chemical Behavior of Anisotropic Granite for Geologic Disposal of High-Level Radioactive Waste: A Core-Scale Laboratory Investigation

The coupled thermo-hydrological-mechanical-chemical (THMC) behavior of rock within an Excavation Damaged Zone (EDZ) is critical for the safety and long-term performance of a geological repository for high-level radioactive wastes. While many laboratory experiments have been conducted to investigate EDZ rocks, the flow and deformation characteristics resulting from anisotropic rock textures and microcrack distribution under triaxial loading and elevated temperatures remain poorly understood. Particularly, cracks at various scales serve as fast paths for fluid flow and solute transport and present as focal points of mechanical weakness, which complicate the coupled THMC processes in anisotropic EDZ rocks and challenge modeling predictions. Here, in this study, a series of core-scale experiments was conducted on three granite samples under repository-relevant conditions. These rock samples were obtained from the Grimsel Underground Research Laboratory (URL), featured by anisotropic minerals (represented by bedding layers) and microcrack distributions and coarse cm-scale grain sizes. During the experiments, samples were subjected to an elevated temperature at 90 °C and different triaxial loading conditions either by radial (normal to bedding layers) or axial (parallel to bedding layers) compaction. Water was injected into the samples, and the rock permeability evolutions and effluent water chemistry were monitored closely. For intact samples, thermal expansion of minerals at 90 °C resulted in a large, 75% irreversible permeability reduction and rock strengthening under radial compaction, while thermal impact was limited to a 15% permeability reduction under axial compaction. In contrast, for a sample containing open cracks, the growth of fractures during the experiment resulted in an abrupt permeability increase and fast failure at 90 °C. The effluent water chemistry indicates much more considerable mineral dissolution from large shear sliding than that in rocks dominated by mechanical compaction. These results helped better understand the coupled THMC processes in anisotropic rocks containing cracks, evaluate the behaviors of EDZ rocks, and predict the long-term evolution of EDZ for the performance of the repositories.

Coupled THMC processes↗
DOE OSTI2018

Enhanced Evaluation Criteria to Meet the WIPP Waste Acceptance Criteria - 18655

The Waste Isolation Pilot Plant (WIPP) is a deep geologic repository for the disposal of Transuranic (TRU) waste and the only such disposal facility of its kind. TRU waste is radioactive mixed waste generated by the U. S. Department of Energy in support of National Defense. In 2014, the WIPP facility was shut down when two separate accidents occurred in the repository. The two accidents were a fire on a large underground haul truck that prompted evacuation and filled the mine with smoke and soot, and a radiation release that contaminated the exhaust ventilation and disposal areas of the mine. DOE performed two accident investigations in 2014 that resulted in many corrective actions. Some of the corrective actions resulted in significant changes in the WIPP Waste Acceptance Criteria (WAC) and are required to be applied to all TRU waste upon the resumption of shipments to WIPP. WIPP re-opened and began taking shipments again in 2017 and a large backlog of over 25,000 TRU waste containers that were certified prior to the new WAC have been undergoing re-evaluation since the re-opening. This paper will focus on the new WAC criteria that TRU waste must meet above-and-beyond previous WAC criteria and the implementation of new processes for approval. The primary area for these changes is in the area of waste characterization using Acceptable Knowledge (AK) and new detailed analyses required for chemical compatibility. The accident investigation revealed that the radiation release was due to a thermal runaway and bursting of the waste container due to inadvertent mixtures of nitrates and combustibles resulting in ignitable waste forms. In other words, the TRU waste container had incompatible contents that went undiscovered and created a hazard characteristic that was prohibited at WIPP. Through detailed chemical compatibility evaluations and new oversight, the DOE should be able to prevent a similar accident (see Figure 1). The new chemical compatibility evaluations and evaluations of oxidizing chemicals combined with combustibles are complex and detailed. Chemical compatibility is not a new requirement, but a much more detailed evaluation is a new requirement. And, obtaining historical information about the generation of the final waste form for legacy packaged waste can be very challenging. Specifically, determining possible amounts of chemicals in the waste can be extremely challenging. This paper does not explore in depth, the details of oxidizing chemicals. Other papers presented will discuss oxidizing chemicals. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Thermophysical properties of the Ghareb formation relevant for nuclear waste disposal

The Ghareb formation, a shallowly buried porous chalk in Israel, is currently a candidate for nuclear waste disposal. The potential repository is somewhat unique for its host rock and emplacement in shallow (500 m) engineered large diameter boreholes. Herein, the thermal properties of the Ghareb are determined to support design and performance assessment; the relevant properties measured are thermal conductivity, specific heat capacity, thermal diffusivity, and thermal expansion coefficient along with their relationship with varying temperature. For the temperature range of 40 to 275 °C, the thermal conductivity ranges from 0.30 to 1.10 W/m·K, the thermal diffusivity ranges from 0.20 to 0.72 mm 2 /s, and volumetric heat capacity ranges from 0.86 to 2.00 MJ/m 3 ·K. Thermal strain measurements were used to estimate the linear thermal expansion coefficient to be 6·10 –4 –9·10 –2 °C -1 from 40 to 300 °C. These measured properties were used in a thermomechanical model to estimate near-field stresses an hour and 10 years after waste emplacement; the borehole was found to be stable. Thermal loading after 10 years was predicted to elevate local pore pressures by 1–1.5 MPa. The laboratory measurements coupled with analyses are the first attempts at performance assessment characterization for this first of its kind potential repository setting with this chosen host rock.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Verification Testing of OLI Systems Mixed Solvent Electrolyte Model for the Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 ) System to High Ionic Strength at 25°C

This technical report summarizes model verification results and summary statistics for 41 evaporite mineral solubility cases evaluated by Savannah River National Laboratory using OLI Systems’ aqueous electrolyte thermodynamic modeling software. The 41 verification cases containing a total of 60 solubility curves comprise mineral solubility data from low to high ionic strength at 25°C for the eight-component system Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 O as reported by Harvie et al. (1984). Thermodynamic calculations were executed using OLI Systems’ Stream Analyzer computation module within the OLI Studio software platform (Ver. 11.0, Rev. 11.0.1.9). The Mixed Solvent Electrolyte (MSE) thermodynamic framework was chosen for this investigation because of its superiority in modeling high ionic-strength inorganic salt solutions and actinide redox chemistry and solubility, both of which are relevant to the geological repository conditions at the Waste Isolation Pilot Plant in Carlsbad, New Mexico. Mineral solubility data in various inorganic salt solutions were digitized and extracted from figures generated by Harvie et al. (1984). For each of the 60 solubility curves, a case-specific chemistry model and input file were generated in OLI Studio using OLI Stream Analyzer and the MSE (H 3 O + ion) public databank provided by OLI Systems. Model simulation results were exported to Microsoft Excel to calculate summary statistics and to generate graphs comparing the OLI model predictions to the solubility data. Summary statistics include residuals (model – data) and concordance (accuracy × precision, where precision is indicated by the Pearson correlation coefficient and accuracy accounts for bias and scale differential). Private databanks were not developed, and activity coefficient model regressions were not performed to improve OLI model fits to the data. Of the 41 model verification plots, 83% have a mean of the percent residuals less than or equal to 25%. Similarly, 75% display a concordance greater than or equal to 0.75. Only seven of the 41 verification plots fail to show good agreement between the model and data. Of these seven, three are relevant to the WIPP repository because they involve the Mg-OH-Cl-SO 4 -CO 3 aqueous system. The remaining four address salt solubilities at the pH extremes (strong acid and strong base). It should be noted that in two of the three Mg-OH-Cl-SO 4 -CO 3 system cases, the regressed Harvie et al. (1984) solubility curve also deviated from the data. Lack of agreement between the OLI model-predicted solubility curves and the data is attributable to one or more of the following: specific solid species are not included in the OLI MSE databank; there is significant variation among the different solubility datasets chosen by Harvie et al. (1984); the OLI MSE model’s thermodynamic parameters were determined using different solubility datasets; and the activity coefficient parameters for certain relevant ion-ion and ion-molecule pairs have not been optimized via data regression. Two recommendations for future work are to (1) evaluate solubility data for the Mg-OH-Cl-SO 4 -CO 3 system at high ionic strength and, if necessary, develop a private OLI MSE database that includes missing species and, where necessary, regressed standard state properties and interaction parameters; (2) perform similar verification testing of the OLI model for actinide solubility data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Deposition Behavior of Supersaturated Silicic Acid onto Illite as an Altered Backfilling Material - 18114

The pH gradient, which is generated by cement-based materials, causes the deposition of silicic acid in the backfilled tunnels in the repository. This deposition behavior blocks the flow-path, whence it also acts effectively for the retardation of radionuclides besides the similar effect with swelling property. Such deposition effect is expected to be maintained in the backfilling material even after illitization has progressed. The aim of this study is to evaluate the deposition rate constant, k [m/s], of supersaturated silicic acid on illite under some different conditions, considering its temperature dependence. In the experiments, deposition behavior was observed during 6 hours. After adding illite powder into the supersaturated silicic acid solution (pH>10), the pH was set to 8 in order to adjust the solution supersaturated. As a result of these experiments, the values of k were several 10-10 m/s in the temperature range of 288 K to 323 K. Several previous studies with some experiments and numerical simulations showed that the values of k for various minerals, e.g. Ca-type bentonite and amorphous silica, were in the range of 10-11 to 10-10 m/s, and that those values are large enough to clog micro flow-paths. These means that illite shows the clogging effect caused by the deposition of supersaturated silicic acid as in other silicate minerals. In addition, the deposition amount of supersaturated silicic acid increased as the temperature was raised. Therefore, the deposition reaction could progress rapidly under the condition of relatively high temperature caused by the geothermal heat and the waste heat in the repository. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Modeling glass degradation and release of radionuclides from vitrified waste for performance assessment simulations

The release of radionuclides initially encapsulated in a slowly degrading solid waste form and contained in an eventually corroding canister defines the source term for numerical simulations for the assessment of a geologic repository for high-level radioactive waste. While the details of waste degradation, canister corrosion, and dissolution and mobilization of the radionuclides in pore water include complex chemical reaction and transport processes that are coupled to the thermal, hydrological, microbiological, and mechanical conditions in the repository, the source-term model suitable for use in a numerical performance assessment model should be a defensible abstraction of these mechanisms. We developed a radiological source-term model and implemented it into a non-isothermal flow and transport simulator. While the proposed source-term model is applicable to various waste forms, canister systems, and disposal concepts, we specifically considered radionuclide releases from vitrified high-level waste placed in a cylindrical canister disposed in a deep vertical borehole repository. In this model, waste degradation is a function of temperature, and it can be adjusted to evaluate the influence of and propagate uncertainties in pH, passivation reactions, and chemical conditions as well as geometrical factors. The time-dependent, congruent release of safety-relevant radionuclides present in the decaying inventory is then calculated. Finally, the radionuclides are mobilized by diffusive and advective transport according to the thermo-hydraulic conditions prevailing in the near field of the repository, from where they migrate through the geosphere to the accessible environment. We examine the influence of the source-term model’s parameters on performance assessment calculations through sensitivity and uncertainty propagation analyses, identifying influential factors and confirming the upper bound of their impact. These considerations align with the overarching goal of repository design, which is to demonstrate that engineered and natural barriers can collectively delay radionuclide migration for timescales far exceeding human planning, thereby providing multiple, redundant barriers against environmental contamination.

iTOUGH2↗
DOE OSTI2019

Solidification of Low and Intermediate Level Waste - A Comparison between Different Methods - 19584

The treatment of radioactive materials results in products that have to be suitable for a period of interim storage as well as for disposal in a repository. Considering available options for treatment of radioactive waste, future disposal also has to be taken into account. Up to now, only cementation and encapsulation in geopolymer (only to limited extent) are relevant treatment methods for the solidification of German waste for disposal in the repository Grube Konrad. However, a synopsis of other solidification technologies is considered to be helpful in order to be prepared for future developments in the fields of radioactive waste treatment. Treatment methods addressed in this paper are: - Cementation; - Encapsulation into geopolymer matrix; - Vitrification; - SYNROC; - Geomelting. The criteria for evaluation of the treatment methods are as follows: - Requirements concerning waste properties; - Safety of treatment facilities; - Fulfillment of waste acceptance criteria for repository Grube Konrad; - Fulfillment of requirements for near surface disposal; - Suitability for long-term interim storage. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Coupling LaGrit unstructured mesh generation and model setup with TOUGH2 flow and transport: A case study

Furthermore, there are many applications in science and engineering modeling where an accurate representation of a complex model geometry in the form of a mesh is important. In applications of flow and transport in subsurface porous media, this is manifest in models that must capture complex geologic stratigraphy, structure (faults, folds, erosion, deposition) and infrastructure (tunnels, boreholes, excavations). Model setup, defined as the activities of geometry definition, mesh generation (creation, optimization, modification, refine, de-refine, smooth), assigning material properties, initial conditions and boundary conditions requires specialized software tools to automate and streamline the process. In addition, some model setup tools will provide more utility if they are designed to interface with and meet the needs of a particular flow and transport software suite. A control volume discretization that uses a two point flux approximation is for example most accurate when the underlying control volumes are 2D or 3D Voronoi tessellations. In this paper we will present the coupling of LaGriT, a mesh generation and model setup software suite and TOUGH2 to model subsurface flow problems and we show an example of how LaGriT can be used as a model setup tool for the generation of a Voronoi mesh for the simulation program TOUGH2. To generate the MESH file for TOUGH2 from the LaGriT output a standalone module Lagrit2Tough2 was developed, which is presented here and will be included in a future release of LaGriT. Here in this paper an alternative method to generate a Voronoi mesh for TOUGH2 with LaGriT is presented and thanks to the modular and command based structure of LaGriT this method is well suited to generating a mesh for complex models.

58 GEOSCIENCES↗
DOE OSTI2021

Cs retention and diffusion in C-S-H at different Ca/Si ratio

Cement and concrete are commonly used in the construction of repository sites for radioactive wastes. The correct isolation of those contaminants requires good adsorption and low diffusion rates. Both parameters are highly affected by many factors, such as pH, temperature or composition. The large variability of experimental conditions and formulations makes it extraordinarily difficult to tackle the influence of each of them independently in experimental samples. To this effect, molecular dynamics simulations have been employed in this study to investigate the role of the composition in the capacity to retain Cs and diffusivity of these ions in calcium silicate hydrate (C-S-H) gel pores. The results indicate that the adsorption of Cs ions is worsened at high Ca/Si ratios due to a lower interaction of the cations with the C-S-H surface, while hydrophilicity of the C-S-H nanopore rises, resulting in higher long-range ordering and lower diffusion coefficients of Cs ions.

36 MATERIALS SCIENCE↗