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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Design, Manufacturing and Performance Considerations in Reactor System, Components and Materials

Idaho National Laboratory (INL) is the national and global leader of the Department of Energy (DOE) ’s nuclear energy research, development, and demonstration programs. Developing critical design criteria of new advanced reactor systems, components and materials requires an understanding of fabrication and the irradiation environment during normal operating and accident conditions. Next generation researchers and designers, are, therefore challenged not only by demands for ever improved performance but must also work to shorten the development and commercialization lifecycle for new nuclear reactors and systems to remain competitive. This provides unique and exciting opportunities for all contributors to this field of study. This presentation will offer a strategic overview of the competitively funded R&D awards by the Advanced Methods for Manufacturing (AMM) program of the DOE’s office of Nuclear Energy (NE). This program conducts research and development (R&D) to accelerate innovations by reducing the cost and schedule of constructing new nuclear plants and to make fabrication of nuclear power plant components faster, cheaper, and more reliable. By evaluating state-of-the-art practices found in other large manufacturing industries, the nuclear community has identified six major areas of innovation to reach the objectives of this DOE-NE program. Additionally, typical research case studies performed at INL, will be presented, showing the vast variety of opportunities for which, the next generation of researchers can seek solutions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Cryogenic Considerations for Superconducting Magnet System Design for the Material Plasma Exposure eXperiment (MPEX)

The Material Plasma Exposure eXperiment (MPEX) has been proposed as a facility to address plasma material interaction knowledge gaps to qualify and develop materials and technologies that surround plasma environments for future fusion reactors. Utilizing different radio-frequency (rf) heating technologies, MPEX is a linear plasma device that will generate fusion reactor–like plasmas with energies and particle fluxes at the target materials with electron temperatures of 1 to 15 eV, electron densities of 10 20 to 10 21 m -3 , and ion fluxes greater than 10 24 m -2 s -1 . Starting with the MPEX requirements with respect to magnetic fields between 0.1 and 2.5 T and warm bores of either 0.65 m or 1.56 m, conceptual designs for a superconducting magnet system have been developed that utilize multiple NbTi windings distributed across seven cryostats to accommodate rf heating, water cooling, and vacuum systems needed for MPEX. While the cryogenic and magnet technologies relative to the field and space requirements are mature, the integration of these technologies across multiple cryostats presents several technical and logistical challenges. An analysis of the preferred refrigeration approach, modular recondensing liquid helium cryocoolers, was performed. Utilizing a design margin of a factor of two, this approach is feasible within the current design requirements for MPEX with some considerations related to its implementation within the thermal shields and the magnet subsystem geometries.

Duckworth, Robert↗
DOE OSTI2022

Electron Cloud Simulations for the Electron-Ion Collider in Brookhaven National Laboratory

For high-intensity circular accelerators and storage rings, if the secondary electron emission yield (SEY) of the vacuum chamber surfaces is high, an EC (Electron Cloud) could build up with the passage of the circulating beam. The presence of EC can strongly affect the beam quality, such as transverse instabilities, transverse emittance growth, and beam loss. Furthermore, the heat load from EC can exceed the available cryogenic capability. For the RHIC superconducting (SC) arc magnets, to be used for the hadron storage ring of the Electron-Ion Collider (EIC), the dynamic heat load budget is 0.5 W/m to the 4.5 K stainless steel beam pipe. This can limit the maximum beam bunches or intensity of the EIC, hence diminishing the luminosity provided by the EIC. The EC has affected the beam instability and significantly contributed to cryogenic heat load in the Large Hadron Collider (LHC). Positron storage rings for which ECs have been a critical factor in the design and performance include KEKB in Japan and EC buildup remains one of the concerns for future high-intensity accelerators design. EC considerations have driven the SuperKEKB collider design and the positron damping ring for the proposed International Linear Collider (ILC). The LHC luminosity upgrade is contingent on reducing the bunch spacing to 25 ns; at this bunch spacing, severe EC buildup has been observed. The success of the upgrade is likely contingent on limiting EC buildup. To study the EC heat load, we did some EC simulations with PyECLOUD code for the dipole, quadrupole, sextupole magnets, and the warm (drift) section of the EIC hadron storage ring. PyECLOUD is an EC simulation code developed by CERN. The code has been validated and used to study EC in the LHC, SPS, and PS. To eliminate EC buildup, the sources of electrons must be minimized. First, we will reduce the production of electrons due to residual gas ionization by specifying the maximum gas density, which requires a vacuum chamber with low electron-stimulated desorption (ESD) yields and a sufficient (preferably distributed) pumping speed. Second, we should reduce the secondary electrons with a lower secondary electron yield (SEY) material.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Community Solar Program Design and Subscription Models

This slide deck provides an overview of community solar program design and subscription models. It introduces and explains the different elements of community solar program and subscription design, and proves proven practices and considerations when designing a community solar program. This slide deck was originally developed as part of a working group under the National Community Solar Partnership's Municipal Utility Collaborative.

community solar↗
DOE OSTI2023

Community Solar Program and Subscription Design

This slide deck provides an overview of community solar program design and subscription models. It introduces and explains the different elements of community solar program and subscription design, and proves proven practices and considerations when designing a community solar program. This slide deck was developed for a continuing education course hosted by the American Public Power Association (APPA).

community solar↗
DOE OSTI2024

Meta-Analysis of Advanced Nuclear Reactor Cost Estimations

Supporting Data can be downloaded at: https://gain.inl.gov/content/uploads/4/2024/06/INL-RPT-24-77048-R1.xlsx Nuclear energy is a critical cornerstone of the current United States clean energy supply and may play a larger role in the future in support of a transition to a net-zero economy. The current fleet of nuclear reactors predominantly consists of large light-water reactors (LWRs), while many of the reactor designs under consideration are smaller and/or different technologies. Because these new designs have not yet been built, there is a high degree of uncertainty associated with their cost. This complicates energy-planning efforts because cost projections are not always standardized, consistent, and centralized in an easily accessible location. To help support energy planning in the US, this report provides advanced nuclear cost ranges using a transparent methodology along with other relevant information that can be used to help support decision making and energy planning. The purpose of this work was to conduct a methodical process for cost evaluation using only public information that was vetted with the end-goal to provide reference cost projections for nuclear energy. To provide a solid basis for these values, the approach and assumptions are explicitly laid out throughout the report allowing any user of the data to challenge or reconsider them. Because future US nuclear-reactor costs are still unknown due to little recent observed data, the report opted to compile a comprehensive list of bottom-up estimates and evaluate averages/trends within the data to identify reference ranges. This was deemed preferable to opining on the robustness or validity of one cost estimation versus another. To that end, the work evaluated thousands of lines of cost subaccounts from several bottom-up cost estimates. A wide variety of different reactor types captured in the data are of various sizes and technologies. Some of these reactors will be representative of advanced reactors under development while others will not. Thus, the results here are dependent on the data that are available and the accuracy of the estimates that are used. Each bottom-up estimate was reviewed to determine whether it was complete. Incomplete data sets were corrected to ensure an adequate basis of cross-comparison. The report is not without limitations and should be interpreted as an initial step to develop cost ranges for nuclear technology. Ultimately, future work can build upon the methodology with refined cost estimates to reduce uncertainty. US-based overnight capital cost (OCC) estimates were compiled from extensive data sets into ranges for both large and small reactor sizes for 2030. To project the cost declines over time, learning rates were sampled from literature sources. No SMRs were previously built; hence, learning rates based on bottom-up approaches (e.g., by quantifying the impact stemming from fabrication of different components, modular work, site construction, commissioning) were prioritized. For larger reactors, actual learning rates from deployments were used to project future costs (adjusted to account for standardization or lack thereof between designs). Other costs included are fixed and variable operations and maintenance costs. The final variables were capacity factors and ramp rates to support energy planning.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Triton Field Trials - Changes in Habitats, a Literature Review of Monitoring Technologies

Marine energy devices are installed in highly dynamic environments and have the potential to affect benthic and pelagic habitats around them. Regulatory bodies often require baseline characterization and/or post-installation monitoring to determine whether changes in these habitats are being observed. However, a great diversity of technologies is available for surveying and sampling marine habitats. Selecting the most suitable instrument to identify and measure changes in habitats at marine energy sites can become a daunting task. We conducted a thorough review of journal articles, survey reports, and grey literature to extract information about the technologies used, the data collection and processing methods, and the performance and effectiveness of these instruments. We examined documents related to marine energy development, offshore wind farms, oil and gas offshore sites, and other marine industries around the world over the last 20 years, as well as national and international guidelines for surveying habitats around offshore activities. A total of 120 different technologies were identified across six main habitat categories: seafloor, sediment, infauna, epifauna, pelagic, and biofouling. The technologies were organized into 12 broad technology classes: acoustic, corer, dredge, grab, hook and line, net and trawl, plate, remote sensing, scrape samples, trap, visual, and others. Visual was the most common and the most diverse technology class, with applications across all six habitat categories. Sampling designs varied considerably among the reviewed studies but transect was the predominant design for surveying seafloor, epifauna, and pelagic habitats. The most common data analyses were univariate and multivariate statistical analyses aimed at calculating and comparing biodiversity indices, characterizing faunal assemblages or sediment classes, or modeling the distribution of animals related to abiotic parameters. Technologies and sampling methods adaptable and designed to work efficiently in energetic environments have greater success at marine energy sites. In addition, sampling designs and statistical analyses should be carefully thought through to identify differences in faunal assemblages and spatiotemporal changes in habitats.

16 TIDAL AND WAVE POWER↗
DOE OSTI2022

Preliminary Reversible Solid Oxide System Specification

This report presents the preliminary documentation of a 10 MWe DC reversible solid oxide cell (rSOC) system designed to use both electrical and thermal energy from a nuclear power plant (NPP). The system is designed to consume 10 MWe DC in electrolysis mode while producing hydrogen from demineralized feedwater. In fuel cell mode, the same stacks produce 2.37 MWe DC of electricity by reacting hydrogen and oxygen, while generating water as a byproduct which is recycled to be used later in the electrolysis mode. The system detailed in this specification is a high-temperature steam electrolysis (HTSE) system when operated in the electrolysis mode. HTSE systems have the benefit of producing hydrogen at a higher efficiency than conventional low-temperature electrolysis (LTE) systems. In this report it is assumed that some of the heat required for HTSE operation comes from an NPP. Heat extraction from an NPP for use in electrolysis mode of the rSOC system allows preheating and vaporization of feedwater before recuperators and trim heaters raise the feed temperature to the approximately 800 °C before entering the solid oxide stacks. The purpose of an rSOC system in a utility company setting is to employ energy arbitrage with a dispatchable demand load which can consume excess electricity generation during times of low grid demand / high generation and can produce electricity for the grid during times of high grid demand / low generation. There is a wide range of energy storage technologies that could be used for utility-scale energy arbitrage (utility-scale battery storage is considered the baseline technology), the object of this work is not to compare and contrast rSOC technology with any of these other technologies, but only to present this preliminary design for consideration and for use in future conceptual or front end engineering design (FEED) work. This document is not meant to be a final specification or definitive description of the rSOC system, but it is meant to showcase preliminary process modeling results, provide boundary conditions and interface requirements such as input feed and utility stream flowrates, temperatures, and pressures as well as thermal and electrical energy requirements, and output conditions in both electrolysis mode and fuel cell mode. These results are intended to inform the future development of a conceptual demonstration-scale study to assess the technical and economic feasibility of a future demonstration of an rSOC integrated project at an NPP.

08 HYDROGEN↗
DOE OSTI2023

De novo design of small beta barrel proteins

Small beta barrel proteins are attractive targets for computational design because of their considerable functional diversity despite their very small size (<70 amino acids). However, there are considerable challenges to designing such structures, and there has been little success thus far. Because of the small size, the hydrophobic core stabilizing the fold is necessarily very small, and the conformational strain of barrel closure can oppose folding; also intermolecular aggregation through free beta strand edges can compete with proper monomer folding. Here, we explore the de novo design of small beta barrel topologies using both Rosetta energy–based methods and deep learning approaches to design four small beta barrel folds: Src homology 3 (SH3) and oligonucleotide/oligosaccharide-binding (OB) topologies found in nature and five and six up-and-down-stranded barrels rarely if ever seen in nature. Both approaches yielded successful designs with high thermal stability and experimentally determined structures with less than 2.4 Å rmsd from the designed models. Using deep learning for backbone generation and Rosetta for sequence design yielded higher design success rates and increased structural diversity than Rosetta alone. The ability to design a large and structurally diverse set of small beta barrel proteins greatly increases the protein shape space available for designing binders to protein targets of interest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Passive heat removal in horizontally oriented micro-HTGRs

There are novel, horizontally oriented high-temperature gas-cooled micro-reactor (HTGR) designs under consideration because of their portability, simplicity, and reliable operation. These features of the micro-HTGR design can meet the fission battery attributes, such as economic, standardize, installed, unattended and reliable. Although there have been HTGR related safety studies, micro-HTGRs when horizontally oriented are expected to exhibit significantly different thermal physics. During the unavailability of helium circulation, the internal reactor core is designed to cool by block-to-block conduction and radiation, and the reactor vessel surface is cooled by the ambient air. This scenario is anticipated during the transport of the micro-HTGR in a shipping container. The conduction and radiation between the prismatic micro-HTGR blocks in the core can be influenced by variances in the thermal contacts. This work investigated the conduction within a simulated horizontal HTGR core. An experimental setup was used to validate a numerical model. The experimental setup consisted of a hexagonal assembly with scaled prismatic blocks placed within a high-temperature vacuum environment. The gaps between the blocks were well controlled and monitored. The experimental setup was designed in such a way that the temperature variation in the axial direction was minimal, such that the experiment could be observed as a 2D (r, ) heat transfer problem. The pressurized tube was equipped with Infra-Red (IR) transparent windows, and an IR camera was used to capture the spatio-temporal temperature evolution in the hexagonal block assembly during the cooldown experiments. The experimental scenario was computationally modeled with a finite element analysis (FEA) program. Once validated, the computational model was used to investigate the impact of gap conductance on overall decay heat removal. Using a conservative estimate for gap conductance value (100 W/m 2 -K) between the prismatic blocks, there is a negligible increase in temperature observed during decay heat generation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Chemical Process Safety at TRISO-Based, Metal-Based, and Salt-Based Fuel Fabrication Facilities: Technical Assessment and Guidance Assessment

As part of efforts to prepare for potential and ongoing safety reviews for licensing of advanced non-light-water reactor fuel cycles, the U.S. Nuclear Regulatory Commission (NRC) tasked Pacific Northwest National Laboratory to prepare an assessment on the state of knowledge of potential chemical processes at fuel cycle facilities supporting the front end of these fuel cycles, and to assess the associated regulatory guidance. This report provides a technical assessment of chemical process safety considerations to support NRC licensing reviews of fabrication processes for tri-structural isotropic (TRISO) based, metallic-based, and salt-based fuels. The assessments involved collecting publicly available information on the fuel fabrication processes to (i) identify the operational process steps, characteristics and chemicals involved, (ii) identify the physical safety considerations and health safety considerations during licensing reviews of the various process steps, and (iii) collect information to support assessments of severity of accidents and potential mitigative measures to be implemented. The assessment provides a foundational basis on chemical process safety considerations for advanced fuel fabrication activities, although it is recognized that licensing reviews may necessitate design-specific considerations. The specific conditions under which chemical hazards emerge will require process-specific considerations, highlighting the importance of process-informed interpretation. The assessment also determined that exposure guidelines and limits to assess the consequences of acute exposures are limited for some chemicals, although alternative limits and supplementary information from databases or safety data sheets provide sufficient information to evaluate consequences of acute exposures. In addition, it was identified that metallic and salt fuel fabrication processes may involve beryllium, which is an exposure hazard. The regulatory framework for the licensing of advanced fuel cycle facilities, per 10 CFR Part 70 Domestic Licensing of Special Nuclear Material, is deemed robust and flexible to address the chemical safety considerations in this report. A review was conducted on various regulatory guidance and technical basis documents. This included reviewing NUREG-1520, Revision 2, Standard Review Plan for Fuel Cycle Facilities License Applications – Final Report and the process descriptions in Appendix A of NUREG/CR-6410, Nuclear Fuel Cycle Facility Accident Analysis Handbook, to address advanced fuel types. As new fuels will involve process-specific chemical uses, process-specific considerations are provided in this report. Additionally, it is noted that the U.S. Department of Energy protective action criteria database includes Temporary Emergency Exposure Limits (TEELs) for process-specific chemicals. This report provides technical information to support chemical safety assessments of new advanced fuel cycle facilities and identifies technical and safety information to support licensing reviews. No regulatory barriers were identified for the licensing of advanced fuel cycle facilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Analysis of strategies to meet ASHRAE S241 infectious aerosol control targets by space type and region using EnergyPlus™ simulations

Professional organizations, such as ASHRAE, have recently proposed new voluntary standards for controlling infectious aerosols. Specifically, ASHRAE Standard 241 (S241) defines equivalent clean air targets for a range of space types that can be met through combinations of mitigation measures. This paper seeks to inform the selection of measures by space type and climate zone through building simulations that quantify the impacts of increased outdoor air ventilation; increasing filtration and/or adding germicidal ultraviolet (GUV) in the central heating, ventilation, and air-conditioning (HVAC) systems; or using portable air cleaners (PACs), upper room GUV, or whole room GUV approaches to increase equivalent clean air delivery. The measures are assessed individually and in practical combinations for their ability to meet S241 in four space types (offices, classrooms, dining areas, and healthcare waiting rooms) using prototype buildings modeled using EnergyPlus. The mitigation measures are compared holistically against baseline building operations using metrics for equivalent clean air, energy, and comfort. The results in this study show that single measures can meet S241 for offices with minimal impacts on energy and comfort, while either upper room GUV systems or combinations of measures such as MERV 13 HVAC filtration with PACs are needed to meet S241 for classrooms. The dining area and healthcare waiting room targets cannot be met in this study when assuming design occupancy and MS2 as the challenge agent, even when combining multiple measures together. This paper provides valuable considerations when designing measures to meet S241 for a range of spaces and scenarios.

GUV↗
DOE OSTI2022

Demonstrating the Value of 3D Models to Support Large-Scale Digital Modifications at Nuclear Power Plants

Many Nuclear Power Plants are currently in the process of extending their operating licenses for continued generation. The use of three-dimensional (3D) modeling in the early stages of large scale NPP modernization efforts is one lower cost method that can verify proposed design changes against established guidelines and allows for visual presentation of the 3D model to various stakeholders in the project. Guidance from Nuclear Regulatory Commission NUREG 0711 and 0700, and other sources on performing HF/E for control rooms and design modifications can be visually represented in 3D models. Distance and measurements, workstation design, anthropometric considerations, and early feedback of modifications are used in 3D models to identify potential human issues early in the design process. 3D modeling is a useful tool for early design and help to reduce costs and present visuals to stakeholders early in the design.

3D Models↗
DOE OSTI2023

Developing a Roadmap for Bio-Derivable and Recyclable Composites: Re-Design and Scale-Up Considerations

Composites, often in the form of fiber reinforced plastics, are used in multiple facets of modern life from snowboards to vehicles, to wind turbines and beyond. Despite their prolific, and often renewable energy related uses, they are currently subject to a linear material economy from emission intensive precursors; thus, there is an opportunity to re-design these materials to be both bio-derivable and recyclable. In the present work, we provide a roadmap of what application considerations must be considered for vacuum assisted resin transfer molding (VARTM) processes for large composites materials at scale (e.g. infusible viscosities, moderate cure times, proper fiber adhesion, low cost, and maximum peak exotherm) when implementing bio-derivable and recyclable materials. We also provide illustrative concepts utilizing polyester covalently adaptable networks, from epoxy-anhydride chemistry, to achieve these goals. We further provide considerations when developing recycling process (e.g. maintenance of fiber sizing and orientation) and demonstrate these practices using low temperature methanolysis. Accompanying technoeconomic and life cycle analysis further illustrate the decarbonization benefits to bio-derivable and recyclable thermosets while informing future research and recycling processes. Finally, we provide a brief introduction to synergistic work within our team exploring how to further decarbonize the manufacturing of these materials.

BIOMASS FUELS,ENERGY CONSERVATION, CONSUMPTION, AN↗
DOE OSTI2025

Attention-based functional-group coarse-graining: a deep learning framework for molecular prediction and design

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML training. In this study, we report a data-efficient, deep-learning framework for molecular discovery that integrates a coarse-grained functional-group representation with a self-attention mechanism to capture intricate chemical interactions. Our approach exploits group-contribution concepts to create a graph-based intermediate representation of molecules, serving as a low-dimensional embedding that substantially reduces the data demands typically required for training. Using a self-attention mechanism to learn the subtle but highly relevant chemical context of functional groups, the method proposed here consistently outperforms existing approaches for predictions of multiple thermophysical properties. In a case study focused on adhesive polymer monomers, we train on a limited dataset comprising only 6,000 unlabeled and 600 labeled monomers. The resulting chemistry prediction model achieves over 92% accuracy in forecasting properties directly from SMILES strings, exceeding the performance of current state-of-the-art techniques. Furthermore, the latent molecular embedding is invertible, enabling the design pipeline to automatically generate new monomers from the learned chemical subspace. We illustrate this functionality by targeting several properties, including high and low glass transition temperatures (Tg), and demonstrate that our model can identify new candidates with values that surpass those in the training set. The ease with which the proposed framework navigates both chemical diversity and data scarcity offers a promising route to accelerate and broaden the search for functional materials.

Han, Ming [Univ. of Chicago, IL (United States)]↗
DOE OSTI2025

Computational design of highly signalling-active membrane receptors through solvent-mediated allosteric networks

Abstract Protein catalysis and allostery require the atomic-level orchestration and motion of residues and ligand, solvent and protein effector molecules. However, the ability to design protein activity through precise protein–solvent cooperative interactions has not yet been demonstrated. Here we report the design of 14 membrane receptors that catalyse G protein nucleotide exchange through diverse engineered allosteric pathways mediated by cooperative networks of intraprotein, protein–ligand and –solvent molecule interactions. Consistent with predictions, the designed protein activities correlated well with the level of plasticity of the networks at flexible transmembrane helical interfaces. Several designs displayed considerably enhanced thermostability and activity compared with related natural receptors. The most stable and active variant crystallized in an unforeseen signalling-active conformation, in excellent agreement with the design models. The allosteric network topologies of the best designs bear limited similarity to those of natural receptors and reveal an allosteric interaction space larger than previously inferred from natural proteins. The approach should prove useful for engineering proteins with novel complex protein binding, catalytic and signalling activities.

Chemistry↗
DOE OSTI2020

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress in modeling and experimental approaches towards the characterization of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in deep clay/shale/argillaceous rock. International collaboration activities such as heater tests and postmortem analysis of samples recovered from these have elucidated key information regarding changes in the engineered barrier system (EBS) material exposed to years of thermal loads. Chemical and structural analyses of sampled bentonite material from such tests has as well as experiments conducted on these are key to the characterization of thermal effects affecting bentonite clay barrier performance and the extent of sacrificial zones in the EBS during the thermal period. Thermal, hydrologic, and chemical data collected from heater tests and laboratory experiments has been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches (e.g., continuum vs. discrete) to tackle issues related to flow and transport at various scales of the host-rock and EBS design concept. Consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the EBS design. This is particularly important for backfilled repository concepts where temperature plays a key role in the EBS behavior and long-term performance. This report describes multiple R&D efforts on disposal in argillaceous geologic media through development and application of coupled THMC process models, experimental studies on clay/metal/cement barrier and host-rock (argillite) material interactions, molecular dynamic (MD) simulations of water transport during (swelling) clay dehydration, first-principles studies of metaschoepite (UO 2 corrosion product) stability, and advances in thermodynamic plus surface complexation database development. Drift-scale URL experiments provides key data for testing hydrological-chemical (HC) model involving strong couplings of fluid mixing and barrier material chemical interactions. The THM modeling focuses on heater test experiments in argillite rock and gas migration in bentonite as part of international collaboration activities at underground research laboratories (URLs). In addition, field testing at an URL involves in situ analysis of fault slip behavior and fault permeability. Pore-scale modeling of gas bubble migration is also being investigated within the gas migration modeling effort. Interaction experiments on bentonite samples from heater test under ambient and elevated temperatures permit the evaluation of ion exchange, phase stability, and mineral transformation changes that could impact clay swelling. Advances in the development, testing, and implementation of a spent nuclear fuel (SNF) degradation model coupled with canister corrosion focus on the effects of hydrogen gas generation and its integration with Geologic Disposal Safety Assessment (GDSA). GDSA integration activities includes evaluation of groundwater chemistries in shale formations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗