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DOE OSTI2024

Solid–liquid separation of lignocellulosic sugars from biomass by rotating ceramic disc filtration

In many biomass conversion processes, the separation of cellulosic sugars from residual, lignin-rich solids is a critical step, and achieving high recovery yields of sugars by conventional tangential crossflow and vacuum filtration is challenged by the presence of biomass solids, which rapidly foul filters, resulting in decreased throughput. Considering the performance limitations of traditional filtration methods, dynamic filtration, which generates high shear at the membrane surface to decrease fouling, is emerging as a viable alternative for demanding solid–liquid separations. For high solids separations, there is little available information regarding the performance, limitations, and energy consumption of dynamic filtration. To that end, here we characterized the performance of a dynamic filtration module, specifically a rotating ceramic disc (RCD) filter, for the aseptic recovery of cellulosic sugars from biomass solids following pretreatment and enzymatic hydrolysis. We show how RCD rotational velocity and percent biomass solids impact the filter throughput. Additionally, we used computational fluid dynamics (CFD) simulations to estimate the shear rate at the membrane surface and to visualize hydrodynamic profiles within the module. With the combined CFD simulations and experimental results, we estimated the energy demand and operating expenses for a viable dynamic filtration system operating with a lignocellulosic feed slurry. Our results indicate that an RCD filter can achieve ≥95% recovery of sugars and produce a retentate slurry containing 12 wt% insoluble solids with low energy consumption (a 2.2-fold improvement over cross-flow filtration) and low operating costs ($\$$0.06 per kg sugars). These results show a viable path towards operationally reliable, energy efficient, and cost-effective separations of sterilized cellulosic sugars from biomass solids and highlight the potential of dynamic filtration systems for challenging solid–liquid separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Multiphysics modeling of accelerators through code integration

This work aims to improve the ability of particle accelerator researchers to develop high-performance accelerator cavity designs by creating an overall multiphysics framework that integrates and couples existing application codes. This framework will allow accelerator researchers to build multiphysics models that will optimize cavity design, improve understanding of whole-device performance, and reduce the development and fabrication costs of accelerator research. We utilize the open-source VizSchema data standard as an intermediate data structure interface layer to standardize interfaces between individual application codes. VizScema is extensively documented online, and plugins for VizSchema are available for popular visualization packages, including VisIt and ParaView. Currently, the work focuses on coupling the EM field solver COMSOL and the electron gun code MICHELLE to allow COMSOL field-solve results to be seamlessly used by MICHELLE for particle-solve. Later work will extend this integration to include other fields, particles, and thermodynamics simulation codes.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

CALORIE: A Constraint Language and Optimizing Runtime for Exascale Power Management (Final Report)

This final technical report summarizes the key accomplishments on the CALORIE project, a DOE Early Career award received by PI Henry Hoffmann at the University of Chicago. CALORIE’s main goal was to create principled methodologies, tools, and practices to help scientists and high-performance computing (HPC) operators maximize the performance and insights obtained from scientific computing applications in the face of exascale power constraints. The project accomplished these goals by completing the following objectives: • Designing a language for describing application goals (including constraints and objectives) and system capabilities. The application goals will include things like which simulations or simulations plus in situ analysis will be run together, what the power constraints are, and what requirements there are for in situ analysis (for example, a desired frame rate for visualization). The system capabilities include all components that can be adjusted to tradeoff power and performance. • Designing a runtime system that takes specified goals and capabilities and dynamically determines what capabilities to use to meet the goals. This runtime adapts to changes in goals, application behavior, or available capabilities to automatically maintain the goals despite unexpected disturbances. • Developing a foundational understanding of how power constraints affect the problem of scheduling applications in large-scale systems. This report provides an overview of the accomplishments related to each of these key objectives.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

A model-independent data assimilation (MIDA) module and its applications in ecology

Abstract. Models are an important tool to predict Earth system dynamics. An accurate prediction of future states of ecosystems depends on not only model structures but also parameterizations. Model parameters can be constrained by data assimilation. However, applications of data assimilation to ecology are restricted by highly technical requirements such as model-dependent coding. To alleviate this technical burden, we developed a model-independent data assimilation (MIDA) module. MIDA works in three steps including data preparation, execution of data assimilation, and visualization. The first step prepares prior ranges of parameter values, a defined number of iterations, and directory paths to access files of observations and models. The execution step calibrates parameter values to best fit the observations and estimates the parameter posterior distributions. The final step automatically visualizes the calibration performance and posterior distributions. MIDA is model independent, and modelers can use MIDA for an accurate and efficient data assimilation in a simple and interactive way without modification of their original models. We applied MIDA to four types of ecological models: the data assimilation linked ecosystem carbon (DALEC) model, a surrogate-based energy exascale earth system model: the land component (ELM), nine phenological models and a stand-alone biome ecological strategy simulator (BiomeE). The applications indicate that MIDA can effectively solve data assimilation problems for different ecological models. Additionally, the easy implementation and model-independent feature of MIDA breaks the technical barrier of applications of data–model fusion in ecology. MIDA facilitates the assimilation of various observations into models for uncertainty reduction in ecological modeling and forecasting.

58 GEOSCIENCES↗

NASA NTRS2002

Overview of NASA Multi-dimensional Stirling Convertor Code Development and Validation Effort

A NASA grant has been awarded to Cleveland State University (CSU) to develop a multi-dimensional (multi-D) Stirling computer code with the goals of improving loss predictions and identifying component areas for improvements. The University of Minnesota (UMN) and Gedeon Associates are teamed with CSU. Development of test rigs at UMN and CSU and validation of the code against test data are part of the effort. The one-dimensional (1-D) Stirling codes used for design and performance prediction do not rigorously model regions of the working space where abrupt changes in flow area occur (such as manifolds and other transitions between components). Certain hardware experiences have demonstrated large performance gains by varying manifolds and heat exchanger designs to improve flow distributions in the heat exchangers. 1-D codes were not able to predict these performance gains. An accurate multi-D code should improve understanding of the effects of area changes along the main flow axis, sensitivity of performance to slight changes in internal geometry, and, in general, the understanding of various internal thermodynamic losses. The commercial CFD-ACE code has been chosen for development of the multi-D code. This 2-D/3-D code has highly developed pre- and post-processors, and moving boundary capability. Preliminary attempts at validation of CFD-ACE models of MIT gas spring and "two space" test rigs were encouraging. Also, CSU's simulations of the UMN oscillating-flow fig compare well with flow visualization results from UMN. A complementary Department of Energy (DOE) Regenerator Research effort is aiding in development of regenerator matrix models that will be used in the multi-D Stirling code. This paper reports on the progress and challenges of this

Tew, Roy C.↗

NASA NTRS2017

NASA's Solar System Treks: Online Portals for Planetary Mapping and Modeling

NASA's Solar System Treks are a suite of web-based of lunar and planetary mapping and modeling portals providing interactive visualization and analysis tools enabling mission planners, planetary scientists, students, and the general public to access mapped lunar data products from past and current missions for the Moon, Mars, Vesta, and more. New portals for additional planetary bodies are being planned. This presentation will recap significant enhancements to these toolsets during the past year and look ahead to future features and releases. Moon Trek is a new portal replacing its predecessor, the Lunar Mapping and Modeling Portal (LMMP), that significantly upgrades and builds upon the capabilities of LMMP. It features greatly improved navigation, 3D visualization, fly-overs, performance, and reliability. Additional data products and tools continue to be added. These include both generalized products as well as polar data products specifically targeting potential sites for NASA's Resource Prospector mission as well as for missions being planned by NASA's international partners. The latest release of Mars Trek includes new tools and data products requested by NASA's Planetary Science Division to support site selection and analysis for Mars Human Landing Exploration Zone Sites. Also being given very high priority by NASA Headquarters is Mars Trek's use as a means to directly involve the public in upcoming missions, letting them explore the areas the agency is focusing upon, understand what makes these sites so fascinating, follow the selection process, and get caught up in the excitement of exploring Mars. Phobos Trek, the latest effort in the Solar System Treks suite, is being developed in coordination with the International Phobos/Deimos Landing Site Working Group, with landing site selection and analysis for JAXA's MMX (Martian Moons eXploration) mission as a primary driver.

Day, Brian↗

NASA NTRS2019

Analysis of the Honeywell Uncertified Research Engine (HURE) with Ice Crystal Cloud Ingestion at Simulated Altitudes

The Honeywell Uncertified Research Engine (HURE), a research version of a turbofan engine that never entered production, was tested in the NASA Propulsion System Laboratory (PSL), an altitude test facility at the NASA Glenn Research Center. The PSL is a facility that is equipped with water spray bars capable of producing an ice cloud consisting of ice particles, having a controlled particle diameter and concentration in the air flow. To develop the test matrix of the HURE, numerical analysis of flow and ice particle thermodynamics was performed on the compression system of the turbofan engine to predict operating conditions that could potentially result in a risk of ice accretion due to ice crystal ingestion. The goal of the test matrix was to have ice accrete in two regions of the compression system: region one, which consists of the fan-stator through the inlet guide vane (IGV), and region two which is the first stator within the high pressure compressor. The predictive analyses were performed with the mean line compressor flow modeling code (COMDES-MELT) which includes an ice particle model. The HURE engine was tested in PSL with the ice cloud over the range of operating conditions of altitude, ambient temperature, simulated flight Mach number, and fan speed with guidance from the analytical predictions. The engine was fitted with video cameras at strategic locations within the engine compression system flow path where ice was predicted to accrete, in order to visually confirm ice accretion when it occurred. In addition, traditional compressor instrumentation such as total pressure and temperature probes, static pressure taps, and metal temperature thermocouples were installed in targeted areas where the risk of ice accretion was expected. The current research focuses on the analysis of the data that was obtained after testing the HURE engine in PSL with ice crystal ingestion. The computational method (COMDES-MELT) was enhanced by computing key parameters through the fan-stator at multiple span wise locations, in order to increase the fidelity with the current mean-line method. The Icing Wedge static wet bulb temperature thresholds were applicable for determining the risk of ice accretion in the fan-stator, which is thought to be an adiabatic region. At some operating conditions near the splitter-lip region, other sources of heat (non-adiabatic walls) were suspected to be the cause of accretion, and the Icing Wedge was not applicable to predict accretion at that location. A simple order-of-magnitude heat transfer model was implemented into the COMDES-MELT code to estimate the wall temperature minimum and maximum thresholds that support ice accretion, as observed by video confirmation. The results from this model spanned the range of wall temperatures measured on a previous engine that experienced ice accretion at certain operating conditions.

Veres, Joseph P.↗

NASA NTRS2019

Analysis of the Honeywell Uncertified Research Engine (HURE) with Ice Crystal Cloud Ingestion at Simulated Altitudes

The Honeywell Uncertified Research Engine (HURE), a research version of a turbofan engine that never entered production, was tested in the NASA Propulsion System Laboratory (PSL), an altitude test facility at the NASA Glenn Research Center. The PSL is a facility that is equipped with water spray bars capable of producing an ice cloud consisting of ice particles, having a controlled particle diameter and concentration in the air flow. To develop the test matrix of the HURE, numerical analysis of flow and ice particle thermodynamics was performed on the compression system of the turbofan engine to predict operating conditions that could potentially result in a risk of ice accretion due to ice crystal ingestion. The goal of the test matrix was to have ice accrete in two regions of the compression system: region one, which consists of the fan-stator through the inlet guide vane (IGV), and region two which is the first stator within the high pressure compressor. The predictive analyses were performed with the mean line compressor flow modeling code (COMDES-MELT) which includes an ice particle model. The HURE engine was tested in PSL with the ice cloud over the range of operating conditions of altitude, ambient temperature, simulated flight Mach number, and fan speed with guidance from the analytical predictions. The engine was fitted with video cameras at strategic locations within the engine compression system flow path where ice was predicted to accrete, in order to visually confirm ice accretion when it occurred. In addition, traditional compressor instrumentation such as total pressure and temperature probes, static pressure taps, and metal temperature thermocouples were installed in targeted areas where the risk of ice accretion was expected. The current research focuses on the analysis of the data that was obtained after testing the HURE engine in PSL with ice crystal ingestion. The computational method (COMDES-MELT) was enhanced by computing key parameters through the fan- stator at multiple span wise locations, in order to increase the fidelity with the current mean-line method. The Icing Wedge static wet bulb temperature thresholds were applicable for determining the risk of ice accretion in the fan-stator, which is thought to be an adiabatic region. At some operating conditions near the splitter-lip region, other sources of heat (non-adiabatic walls) were suspected to be the cause of accretion, and the Icing Wedge was not applicable to predict accretion at that location. A simple order-of-magnitude heat transfer model was implemented into the COMDES-MELT code to estimate the wall temperature minimum and maximum thresholds that support ice accretion, as observed by video confirmation. The results from this model spanned the range of wall temperatures measured on a previous engine that experienced ice accretion at certain operating conditions.

Veres, Joseph P.↗

NASA NTRS2021

A model-independent data assimilation (MIDA) module and its applications in ecology

Models are an important tool to predict Earth system dynamics. An accurate prediction of future states of ecosystems depends on not only model structures but also parameterizations. Model parameters can be constrained by data assimilation. However, applications of data assimilation to ecology are restricted by highly technical requirements such as model-dependent coding. To alleviate this technical burden, we developed a model-independent data assimilation (MIDA) module. MIDA works in three steps including data preparation, execution of data assimilation, and visualization. The first step prepares prior ranges of parameter values, a defined number of iterations, and directory paths to access files of observations and models. The execution step calibrates parameter values to best fit the observations and estimates the parameter posterior distributions. The final step automatically visualizes the calibration performance and posterior distributions. MIDA is model independent, and modelers can use MIDA for an accurate and efficient data assimilation in a simple and interactive way without modification of their original models. We applied MIDA to four types of ecological models: the data assimilation linked ecosystem carbon (DALEC) model, a surrogate-based energy exascale earth system model: the land component (ELM), nine phenological models and a stand-alone biome ecological strategy simulator (BiomeE). The applications indicate that MIDA can effectively solve data assimilation problems for different ecological models. Additionally, the easy implementation and model-independent feature of MIDA breaks the technical barrier of applications of data–model fusion in ecology. MIDA facilitates the assimilation of various observations into models for uncertainty reduction in ecological modeling and forecasting.

Earth system dynamics↗

DOE OSTI2015

Decommissioning of the NPP A-1 heavy water management system - 15121

The paper deals with experience and techniques in the application of decontamination technology and remotely controlled robotic devices for the decontamination and dismantling of the heavy water management system during undergoing decommissioning process of the A-1 NPP as well as treatment of arising liquid waste All of these activities are characterized by high level of radioactivity and contamination. During operation of the A-1 NPP the heavy water management system fulfilled several functions: (1) cooling of the moderator, (2) topping up of the moderator in the active zone, (3) drainage, feed and storage of heavy water, (4) capture of leaked heavy water. Closely associated with heavy water management were systems for separation and isotopic purification of heavy water (distilling station, removing organic impurities station, isotopic purification station). The NPP heavy water system is located inside the power block building in several rooms where the inner surface contamination is up to the level of 10 E4 Bq.cm{sup -2}, dose rate up to 15,0 mGy.h{sup -1} and the feeding pipeline contained liquid RAW with high tritium content. Pre-dismantling decontamination of the heavy water management system and associated systems had to be performed with the intention of improving the radiation situation, i.e. reducing contamination of internal surface and dose rates in the vicinity of the equipment. Various sophisticated procedures such as retrieval of sludge using remotely operated devices and loop chemical decontamination of internal surfaces were applied. The generated radioactive waste such as spent decontamination solutions and sludge were immediately solidified on-site into a geo-polymer matrix using a mobile conditioning facility. For dismantling and fragmentation of some devices, mobile robotic systems MT80 and MT15 were applied which had been developed, designed and constructed as general-purpose decommissioning equipment. Special tooling was developed for application with the robots, such as hydraulic shears, circular saw, reciprocating saw, circular pipe cutter and a system for quick tool-change without direct intervention of the operators. Most of the operations are remotely controlled on basis of visual information from four cameras, with consistent radiation protection of the operators. The implementation of partial decommissioning tasks in such hard and unfavorable radiation conditions (moreover accompanied by generation of specific high-content alpha radwaste) has introduced in practice several new unique decontamination and dismantling techniques and new procedures for the effective on-site processing of generated secondary radioactive waste, including sludge and sorbents. These advantageous techniques, equipment and experience will be exploited in the continuation of the A-1 NPP decommissioning process which has been organized according to distinctively licensed phases and are also being applied in the decommissioning of other NPP in Slovakia as well as abroad. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1978

High angle canard missile test in the Ames 11-foot transonic wind tunnel

Four blunted ogive-cylinder missile models with a length-to-diameter ratio of 10.4 were tested at transonic speeds and large angles of attack. The configurations are: body, body with tail panels, body with canards, and body with canards and tails. Forces and moments from the entire model and each of the eight fins were measured over the pitch range of 20 deg to 50 deg and 0 deg to 45 deg roll. Canard deflection angles between 0 deg and 15 deg were tested. Exploratory vapor screen flow visualization testing was also performed. Sample force and moment data are reported along with observations from the vapor screen tests.

Schwind, R. G.↗

NASA NTRS2017

Experimental Visualizations of a Generic Launch Vehicle Flow Field: Time-Resolved Shadowgraph and Infrared Imaging

Time-Resolved shadowgraph and infrared (IR) imaging were performed to investigate off-body and on-body flow features of a generic, 'hammer-head' launch vehicle geometry previously tested by Coe and Nute (1962). The measurements discussed here were one part of a large range of wind tunnel test techniques that included steady-state pressure sensitive paint (PSP), dynamic PSP, unsteady surface pressures, and unsteady force measurements. Image data was captured over a Mach number range of 0.6 less than or equal to M less than or equal to 1.2 at a Reynolds number of 3 million per foot. Both shadowgraph and IR imagery were captured in conjunction with unsteady pressures and forces and correlated with IRIG-B timing. High-speed shadowgraph imagery was used to identify wake structure and reattachment behind the payload fairing of the vehicle. Various data processing strategies were employed and ultimately these results correlated well with the location and magnitude of unsteady surface pressure measurements. Two research grade IR cameras were positioned to image boundary layer transition at the vehicle nose and flow reattachment behind the payload fairing. The poor emissivity of the model surface treatment (fast PSP) proved to be challenging for the infrared measurement. Reference image subtraction and contrast limited adaptive histogram equalization (CLAHE) were used to analyze this dataset. Ultimately turbulent boundary layer transition was observed and located forward of the trip dot line at the model sphere-cone junction. Flow reattachment location was identified behind the payload fairing in both steady and unsteady thermal data. As demonstrated in this effort, recent advances in high-speed and thermal imaging technology have modernized classical techniques providing a new viewpoint for the modern researcher

Shadowgraph↗

DOE OSTI2025

X-ray Micro-Computed Tomography for Structural Analysis of All-Solid-State Battery at Pouch Cell Level

Characterizing the microstructure of all-solid-state batteries (ASSBs) during fabrication and operation is vital for their advancement, particularly as scaling to pouch cell levels introduces challenges in probing large-scale microstructural evolution. This work highlights the potential of synchrotron X-ray micro-computed tomography (sXCT) as a nondestructive, rapid (<30 min), and high-resolution technique for visualizing and quantifying key microstructural features, including overhang, porosity, contact loss, active surface area, and tortuosity, in all-solid-state pouch cells. The large field of view (up to millimeters) of sXCT enables detailed analysis at an industry-relevant scale, bridging the gap between laboratory research and commercial applications. Furthermore, integrating realistic sXCT-derived 3D models into multiphysics simulations could provide insights into chemo-mechanical degradation, particularly at the edges of the pouch cells, offering a pathway for designing robust, high-performance ASSBs. This perspective establishes sXCT as an indispensable tool for advancing both the understanding and the engineering of next-generation energy storage systems.

25 ENERGY STORAGE↗

NASA NTRS1993

Information efficiency in visual communication

This paper evaluates the quantization process in the context of the end-to-end performance of the visual-communication channel. Results show that the trade-off between data transmission and visual quality revolves around the information in the acquired signal, not around its energy. Improved information efficiency is gained by frequency dependent quantization that maintains the information capacity of the channel and reduces the entropy of the encoded signal. Restorations with energy bit-allocation lose both in sharpness and clarity relative to restorations with information bit-allocation. Thus, quantization with information bit-allocation is preferred for high information efficiency and visual quality in optimized visual communication.

Alter-Gartenberg, Rachel↗

NASA NTRS2019

The Effect of Turbulence Modeling on the Mixing Characteristics of Several Fuel Injectors at Hypervelocity Flow Conditions

CFD analysis is presented on the effects of turbulence modeling choices on the mixing characteristics and performance of three fuel injectors at hypervelocity flow conditions. The analyses were carried out with the VULCAN-CFD solver using Reynolds-Averaged Simulations (RAS). The hypervelocity flow conditions match the high Mach number flow of the experiments conducted as a part of the Enhanced Injection and Mixing Project (EIMP) at the NASA Langley Research Center. The three injectors are the baseline configurations used in the experiments and represent three categories of injectors typically considered individually or in combination for fueling high-speed propulsive devices. The current work discusses the impact of the turbulence model and the turbulent Schmidt number on the mixing flow field behavior and the mixing performance as described by the one-dimensional values of the Mach number, total pressure recovery, and the mixing efficiency. Because planar laser induced fluorescence (PLIF) images are available from the EIMP experiments, the sensitivity of the synthetic LIF signal to turbulence modeling choices is also examined to determine whether PLIF can be extended beyond its intended qualitative visualization purpose and used to guide CFD turbulence model and parameter selections. It is found that the mixing performance, as quantified using mixing efficiency, exhibits a strong sensitivity to both turbulence model choice and turbulent Schmidt number value. However, the synthetic LIF signal only demonstrates a modest level of sensitivity, which suggests that PLIF is of limited use for guiding CFD turbulence model and parameter selections.

Drozda, Tomasz G.↗

DOE OSTI2018

A Toolbox Necessity: Finding Best Practices in High-Performance Homes with the Building America Solution Center

The U.S. Department of Energy’s Building America Solution Center is a free, easy-to-access web tool containing the latest building science research from the Building America program. This paper describes how the Solution Center is bringing best practices for high-performance homes to members of the building industry to help their businesses to gain an edge to help expand their markets. It includes a tour of the Solution Center’s newest features and updates. The Building America Solution Center provides full and simple access to a wealth of best practices based on building science and energy efficiency research generated by the Building America program, along with other resources to help builders specify features, train crews, complete quality installations, and sell houses. This paper supports the visual presentation with the same title. The paper will be submitted for inclusion in the ACEEE Summer Study 2018 proceedings. The poster will be presented at the ACEEE 2018 Summer Study conference.

.S. Department of Energy Building Technologies Pro↗

DOE OSTI2018

Performance Assessment of a Generic Nuclear Waste Repository in Shale - 18392

A performance assessment (PA) is an important component of a comprehensive safety analysis for a nuclear waste repository. In a PA, probabilistic simulations of the total repository system are performed, and results are evaluated against performance metrics. Uncertainty and sensitivity analyses help prioritize additional research and model development. The United States Department of Energy (DOE) has been developing a state of the art PA simulation software tool-kit, Geologic Disposal Safety Assessment (GDSA) Framework, that couples increasingly higher fidelity models of subsystem processes into total system PA simulations. Over the past several years, PAs of generic repositories in three geologic media (salt, shale, and crystalline rock) have demonstrated ongoing developments in capability. The current PA of a nuclear waste repository in a generic shale formation showcases GDSA Framework, including capabilities in domain discretization (Cubit), multi-physics simulations (PFLOTRAN), uncertainty and sensitivity analysis (Dakota), and visualization (Paraview). The generic shale reference case considers the disposal of 22,000 metric tons heavy metal of commercial spent nuclear fuel (SNF) in a generic shale formation. PA simulations account for the thermal load and radionuclide inventory of the waste form, components of the engineered barrier system including waste package and buffer, and components of the natural barrier system including the host rock shale and underlying and overlying stratigraphic units. Two repository layouts are considered, one for emplacement of waste packages containing 12 pressurized water reactor (PWR) assemblies, and one for 4-PWR waste package emplacement. Model domains are half-symmetry and contain between 7 and 22 million grid cells. Grid refinement captures the detail of individual waste packages, emplacement drifts, access drifts, and shafts. Simulations are run in a high-performance computing (HPC) environment on 512 or 2048 processes. The governing equations describing coupled heat and fluid flow and reactive transport are solved with PFLOTRAN, an open-source, massively parallel multiphase flow and reactive transport code. Additional simulated processes include waste package degradation; waste form dissolution; radioactive decay and ingrowth in aqueous, solid, and adsorbed phases; and a simple biosphere based on a pumping well. Simulations are run to 106 y; dose and radionuclide concentrations are observed within aquifers at a point approximately 5 km downgradient of the repository. Dakota is used to sample likely ranges of input parameters including waste form and waste package degradation rates and properties of engineered and natural materials to quantify uncertainty in predicted concentrations and sensitivity to input parameters. Given the assumptions of the reference case, results of 12-PWR and 4-PWR simulations are very similar. Dose at the pumping well 5-km downgradient of the repository does not exceed 10-9 Sv/y. I-129 is the largest contributor to dose. The dose due to Cl-36, the next largest contributor, is orders of magnitude smaller. At the pumping well, the concentration of I-129 5-km downgradient does not exceed 10-14 mol/L. Rank correlation coefficients indicate that the maximum concentration of I-129 within the aquifer is sensitive to shale (repository host rock) porosity and aquifer permeability. These results affirm that HPC-capable codes can be used to simulate important multi-physics couplings directly in a total system performance assessment of a geologic repository, and can be used in prioritization of future research and model development. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Perfect Crystals: microgravity capillary counterdiffusion crystallization of human manganese superoxide dismutase for neutron crystallography

The NASA mission Perfect Crystals used the microgravity environment on the International Space Station (ISS) to grow crystals of human manganese superoxide dismutase (MnSOD)—an oxidoreductase critical for mitochondrial vitality and human health. The mission’s overarching aim is to perform neutron protein crystallography (NPC) on MnSOD to directly visualize proton positions and derive a chemical understanding of the concerted proton electron transfers performed by the enzyme. Large crystals that are perfect enough to diffract neutrons to sufficient resolution are essential for NPC. This combination, large and perfect, is hard to achieve on Earth due to gravity-induced convective mixing. Capillary counterdiffusion methods were developed that provided a gradient of conditions for crystal growth along with a built-in time delay that prevented premature crystallization before stowage on the ISS. Here, we report a highly successful and versatile crystallization system to grow a plethora of crystals for high-resolution NPC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗