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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 19 records

MARS: Malleable Actor-Critic Reinforcement Learning Scheduler

In this paper, we introduce MARS, a new scheduling system for HPC-cloud infrastructures based on a cost-aware, flexible reinforcement learning approach, which serves as an intermediate layer for next generation HPC-cloud resource manager. MARS ensembles the pre-trained models from heuristic workloads and decides on the most cost-effective strategy for optimization. A whole workflow application would be split into several optimizable dependent sub-tasks, then based on the pre- defined resource management plan, a reward will be generated after executing a scheduled task. Lastly, MARS updates the Deep Neural Network (DNN) model based on the reward. MARS is designed to optimize the existing models through reinforcement mechanisms. MARS adapts to the dynamics of workflow applications, selects the most cost-effective scheduling solution among pre-built scheduling strategies (backfilling, SJF, etc.) and self- learning deep neural network model at run-time. We evaluate MARS with different real-world workflow traces. MARS can achieve 5%-60% increased performance compare to state-of-the- art approaches.

Baheri, Betis↗

MAR flow mapping of Analytical Chemistry Operations (Preliminary Report)

The recently released Supplemental Directive, NA-1 SD 1027, updates the radionuclide threshold values in DOE-STD-1027-92 CN1 to reflect the use of modern parameters for dose conversion factors and breathing rates. The directive also corrects several arithmetic errors within the original standard. The result is a roughly four-fold increase in the amount of weapons-grade nuclear material allowed within a designated radiological facility. Radiological laboratory space within the recently constructed Radiological Laboratory Office and Utility Building (RLUOB) is slated to house selected analytical chemistry support activities in addition to small-scale actinide R&D activities. RLUOB is within the same facility operations envelope as TA-55. Consolidation of analytical chemistry activities to RLUOB and PF-4 offers operational efficiency improvements relative to the current pre-CMRR plans of dividing these activities between RLUOB, PF-4, and CMR. RLUOB is considered a Radiological Facility under STD-1027 - 'Facilities that do not meet or exceed Category 3 threshold criteria but still possess some amount of radioactive material may be considered Radiological Facilities.' The supplemental directive essentially increases the allowable material-at-risk (MAR) within radiological facilities from 8.4 g to 38.6 g for 239 Pu. This increase in allowable MAR provides a unique opportunity to establish additional analytical chemistry support functions in RLUOB without negatively impacting either R&D activities or facility operations. Individual radiological facilities are tasked to determine MAR limits (up to the Category 3 thresholds) appropriate to their operational conditions. This study presents parameters that impact establishing MAR limits for RLUOB and an assessment of how various analytical chemistry support functions could operate within the established MAR limits.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Application of distance correction to ChemCam laser-induced breakdown spectroscopy measurements

Laser-induced breakdown spectroscopy (LIBS) provides chemical information from atomic, ionic, and molecular emissions from which geochemical composition can be deciphered. Analysis of LIBS spectra in cases where targets are observed at different distances, as is the case for the ChemCam instrument on the Mars rover Curiosity, which performs analyses at distances between 2 and 7.4 m is not a simple task. Previously, we showed that spectral distance correction based on a proxy spectroscopic standard created from first-shot dust observations on Mars targets ameliorates the distance bias in multivariate-based elemental-composition predictions of laboratory data. In this work, we correct an expanded set of neutral and ionic spectral emissions for distance bias in the ChemCam data set. By using and testing different selection criteria to generate multiple proxy standards, we find a correction that minimizes the difference in spectral intensity measured at two different distances and increases spectral reproducibility. When the quantitative performance of distance correction is assessed, there is improvement for SiO 2 , Al 2 O 3 , CaO, FeOT, Na 2 O, K 2 O, that is, for most of the major rock forming elements, and for the total major-element weight percent predicted. But, for MgO the method does not provide improvements while for TiO 2 , it yields inconsistent results. Additionally, we observed that many emission lines do not behave consistently with distance, evidenced from laboratory analogue measurements and ChemCam data. This limits the effectiveness of the method.

36 MATERIALS SCIENCE↗

Gamma-Ray Mirrors (Quarterly Progress Report Q2 FY20 Jan-Mar 2020)

During the second quarter of FY20, the optic design, or Phase II Task 2 of the project, continued. Our investigation of two full revolution shell designs has shown that the radius of the optic would be small to maintain throws to reasonable limits. These efforts are informing our alternative segmented optics design in Q3. We have also started investigating the Kirkpatrick-Baez Optic as a backup option.

36 MATERIALS SCIENCE↗

Synthetic Digital Environments for Training Robots on Earth & Beyond [Poster]

Creating physical replicas of real-world environments to train robots for challenging outdoor tasks, whether constructing energy infrastructure like solar farms on Earth or on the Moon and Mars, is prohibitively expensive. This project will prototype a high-fidelity digital twin framework using NVIDIA IsaacSim to create realistic digital representations of robotic systems and their operating conditions, including varied terrains and environmental factors, allowing robots to learn and adapt in a faster, safer, and more affordable way to tackle unpredictable challenges in terrestrial and extraterrestrial applications. The Robotic Space Exploration (RoSE) Lab at Colorado School of Mines focused on the development and testing of synthetic digital twins to explore multi-physics interactions between robots and unstructured environments, with emphasis on lunar conditions such as deformable regolith, reduced gravity, and terrain-robot contact dynamics. The Industrialized Construction Innovation (ICI) team at National laboratory of the Rockies (NLR), simulated robotic apparatus and construction workflows using synthetic digital twins to inform real-world deployment, targeting application-driven use cases such as robotic construction of a scaled prototype of a photovoltaic energy infrastructure. Joint efforts between RoSE and ICI are continuing to explore how environment-scale multi-physics modeling and application-level robotic system simulation could be integrated to support robotic construction of energy infrastructure in highly unstructured environments, including scenarios relevant to the Lunar South Pole.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Mars Hopper: Development, Simulation and Experimental Validation of a Radioisotope Exploration Probe for the Martian Surface

An advanced exploration probe has been proposed by the Center for Space Nuclear Research (CSNR) to acquire detailed data from the Martian surface and subsurface, ‘hop’ large distances to multiple sites in short periods of time and perform this task repeatedly. Although several similar flying vehicles have been proposed utilizing various power sources and complex designs, e.g. solar-electric and chemical-based, the CSNR’s Mars Hopper is based on a radioisotope thermal rocket (RTR) concept. The Mars Hopper’s design relies on the high specific energies [J/kg] of radioisotopes and enhances their low specific power [W/kg] through the use of a thermal capacitance material to store thermal energy over time. During operation, the RTR transfers the stored thermal energy to a flowing gas, which is then expanded through a converging-diverging nozzle, producing thrust. Between flights, the platform will have ample time to perform in-depth science at each location while the propellant tanks and thermal capacitor recharge. Recharging the propellant tanks is accomplished by sublimation freezing of the ambient CO2 atmosphere with a cryocooler, followed by heating and pressurization to yield a liquid storage state. The proposed Mars Hopper will undergo a ballistic flight, consuming the propellant in both ascent and descent, and by using multiple hopper platforms, information can be gathered on a global scale, enabling better resource resolution and providing valuable information for a possible Mars sample-return mission. The CSNR, collaborating with the Idaho National Laboratory (INL) and three universities (University of Idaho, Utah State University and Oregon State University), has identified key components and sub-systems necessary for the proposed hopper. Current project activities include the development of a lab-scale prototypic Mars Hopper and test facility, along with computational fluid dynamics (CFD)/thermal-hydraulic models to yield a better understanding of the heat transfer process and complex nature of turbulent CO2 flow. Laboratory experimentation will aid design iterations and the development of both tethered and free-flying terrestrial hoppers that utilize an electrically heated core. The knowledge base acquired from these activities will refine the Mars Hopper’s future performance and optimize the RTR core components prior to constructing the final design.

33 ADVANCED PROPULSION SYSTEMS↗

Analysis of Alternative Core Designs for Fission Surface Power Capability Demonstration Mission (V.1.0)

NASA’s Space Technology Mission Directorate (STMD) intends to demonstrate a 10 kWe fission surface power (FSP) system on the surface of the Moon as part of a Capability Demonstration Mission. STMD tasked a joint NASA-DOE team to ‘outline an FSP reactor concept that can be readied for 2027 launch,’ and serves ‘as a pathfinder for future power modules for Mars.’ Tables 1 and 2 respectively list FSP performance requirements and design guidance provided for the study. DOE is the leading agency for the reactor module, reactor controls and radiation shielding, and shares joint responsibility for the overall FSP system. This report summarizes an analysis of alternative reactor classes and shielding configurations carried out by the DOE national laboratories. Representative reactor and shielding configurations were based on heritage and are in alignment with the industry initiatives. This report presents no recommendations on the appropriate choice of fuel or class of reactor that NASA should pursue. Instead the focus here is to provide a summary and findings of analyses carried out by DOE national laboratory personnel.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Highly Integrated Quality Assurance – An Empirical Case

Highly Integrated Quality Assurance – An Empirical Case Drake Kirkham1, Amy Powell2, Lucas Rich3 1Quality Manager, Radioisotope Power Systems (RPS) Program, Idaho National Laboratory, P.O. Box 1625 M/S 6122, Idaho Falls, ID 83415-6122 2Quality Engineer, RPS Program, Idaho National Laboratory 3Quality Engineer, RPS Program, Idaho National Laboratory Contact: Voice: (208) 533-7550 Email: Drake.Kirkham@inl.gov Abstract. The Radioisotope Power Systems Program of the Idaho National Laboratory makes an empirical case for a highly integrated Quality Assurance function pertaining to the preparation, assembly, testing, storage and transportation of 238Pu fueled radioisotope thermoelectric generators. Case data represents multiple campaigns including the Pluto/New Horizons mission, the Mars Science Laboratory mission in progress, and other related projects. Traditional Quality Assurance models would attempt to reduce cost by minimizing the role of dedicated Quality Assurance personnel in favor of either functional tasking or peer-based implementations. Highly integrated Quality Assurance adds value by placing trained quality inspectors on the production floor side-by-side with nuclear facility operators to enhance team dynamics, reduce inspection wait time, and provide for immediate, independent feedback. Value is also added by maintaining dedicated Quality Engineers to provide for rapid identification and resolution of corrective action, enhanced and expedited supply chain interfaces, improved bonded storage capabilities, and technical resources for requirements management including data package development and Certificates of Inspection. A broad examination of cost-benefit indicates highly integrated Quality Assurance can reduce cost through the mitigation of risk and reducing administrative burden thereby allowing engineers to be engineers, nuclear operators to be nuclear operators, and the cross-functional team to operate more efficiently. Applicability of this case extends to any high-value, long-term project where traceability and accountability are determining factors.

99 GENERAL AND MISCELLANEOUS↗

sUAS Support for Mars 2020

The release of airborne radioactive material presents a health risk hazard to many individuals, including emergency responders and the public. Characterizing the unknown radioactive dangers produced during such incidents is essential. An advantage to utilizing unmanned aerial systems in this effort is the reduction of risk to personnel otherwise tasked with characterization, as well as more quickly obtaining data points during cloud immersion. By pairing a continuous air monitor (CAM) and detector with a drone, quantification of unknown material in the plume can be determined, and thus the extent of dose to people in the area can be estimated. A small, low-flow air sampler with a Geiger-Mueller counter may be characterized using experimental measurements of point sources representing a cloud of material and modelled using the Monte Carlo N-Particle Transport Code (MCNP), a software package for simulating nuclear processes, to find the usefulness and advantages of the system for detection of nuclides of concern in various nuclear plume scenarios. The flying time of small-unmanned aircraft systems (sUASs) is limited; thus, the minimum detectable activity and concentration rates possible must be determined over the system’s window of operation. While the activity concentrations corresponding to external and internal doses of concern can be detected with certainty for 90 Sr and 137 Cs in a plume, those corresponding to 238 Pu are more difficult to detect. The central principle of employing the sUAS is that the cockpit does not have an operator onboard the aircraft; therefore, control of the aircraft must take place by other means. With a sUAS, command and control can be separated into three distinct methods: (1) ground control or remote piloting, (2) semi-autonomous control, and (3) autonomous control. The isotope 238 Pu is used in the space industry, providing long-lived heat generation for fuel in outer space (NASA 2014). Due to the inherent risks with rocket launches to get objects into space, monitoring for release of these hazardous substances is a major undertaking. The current means is through employment of environmental CAMs. It is conceivable, however, that drone monitoring for release of 238 Pu in the event of a space launch mishap would give a greater chance of detection of plutonium particulate, because the particulate’s diffusion in air upon settling to the ground would make the probability of collecting a particle on a filter in a CAM very low.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Sludge Batch 10 Frit Development and Variability Study Matrix Design

The Defense Waste Processing Facility (DWPF) is currently preparing to initiate processing of Sludge Batch 10 (SB10), which is comprised of material from Tanks 11H, 13H, 15H, and 26H, and Alternate Feed Stock-2 (AFS-2). H-Canyon also had a need to discard Sodium Reactor Experiment (SRE) material that was stored in Tanks 16.3 and 16.4. Savannah River Remediation (SRR) added a portion of the SRE material to Sludge Batch 9 (SB9) in Tank 40 and the remainder was added to SB10 that is currently being prepared in Tank 51. In support of sludge batch preparation and qualification efforts, SRR requested that the Savannah River National Laboratory (SRNL) complete the following tasks based on the SB10 projections provided by the SRR System Planning group.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Deep spectral CNN for laser induced breakdown spectroscopy

This work proposes a spectral convolutional neural network (CNN) operating on laser induced breakdown spectroscopy (LIBS) signals to learn to (1) disentangle spectral signals from the sources of sensor uncertainty (i.e., pre-process) and (2) get qualitative and quantitative measures of chemical content of a sample given a spectral signal (i.e., calibrate). Once the spectral CNN is trained, it can accomplish either task through a single feed-forward pass, with real-time benefits and without any additional side information requirements including dark current, system response, temperature and detector-to-target range. Our experiments demonstrate that the proposed method outperforms the existing approaches used by the Mars Science Lab for pre-processing and calibration for remote sensing observations from the Mars rover, ‘Curiosity’.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Measurement Acceptance Region (MAR) Assessment Results Based On Sludge Batch 10 Projections from December 2021, February 2022 and August 2022

The Defense Waste Processing Facility (DWPF) is currently preparing to initiate processing of Sludge Batch 10 (SB10), which is comprised of material from Tanks 11H, 13H, 15H, and 26F, Alternate Feed Stock-2 and Sodium Reactor Experiment material from H-Canyon. Frit 473 (8B 2 O 3 -8Li 2 O-5Na 2 O-79SiO 2 , in weight percent) was recommended for sludge-only (SO) and coupled processing with the Salt Waste Processing Facility (SWPF) based on previous assessments of SB10 projections with the DWPF Product Composition Control System (PCCS) glass property models and their associated Measurement Acceptance Region (MAR) constraints. Due to the lower processing rate of Sludge Batch 9 (SB9), the heel in Tank 40 is anticipated to be greater than 40 inches at the projected start of SB10 processing to meet the upcoming Accelerated Basin Deinventory addition dates in Tank 51 for Sludge Batch 11. In December 2021 and February 2022, Savannah River Remediation System Planning provided updated SB10 Tank 40 blend projections based on heels of 74 inches, 84 inches, 94 inches and 103.4 inches. Savannah River Mission Completion (SRMC) subsequently pursued Wash Cycle Y to further reduce the total sulfur in the sludge batch and increase processing flexibility at DWPF. In August 2022, SRMC System Planning provided an updated SB10 Tank 40 blend projection with a 76 inch-heel representing Decant Y2 and 60 kilogallons of bearing water inleakage that is anticipated during the Tank 51 to Tank 40 transfer. The objectives of this task were to: • Determine the impact on the operating windows for SO and coupled processing • Determine whether any composition gaps exist between the already completed SB10 variability study and the reprojected SB10 glass composition region • Compare the SB10 reprojected glass composition region to the DWPF PCCS model development and validation ranges to ensure that compositional gaps do not exist between the data sets. This report documents the results of these evaluations. Calculation-based frit assessments were performed using the DWPF PCCS glass property models and their associated MAR constraints. Evaluated parameters for coupled processing included the following transfer volumes per Sludge Receipt and Adjustment Tank batch: 5700 gallons of Tank 40 sludge, 2400-4500 gallons of the SWPF monosodium titanate (MST) and sludge solids stream, and 15,000 gallons of strip effluent. Based on these MAR assessment results, Frit 473 remains viable for SB10 processing. A target waste loading (WL) of 36% is possible for SO operation and single strike (0.4 g/L MST) coupled processing up to 600 mg/L of SB9 insoluble sludge solids at a nominal transfer volume of ~2800 gallons. Increasing the single strike transfer volume to 4500 gallons may reduce the maximum WL below 40%. Operating windows are 12 percentage points for SO processing and 14-16 percentage points for coupled processing. Frit 625 allows for a target WL of 36% and is acceptable for use during the SB9 to SB10 transition to deplete remaining inventory as needed. Operating windows are 8 percentage points for SO processing and 12-14 percentage points for coupled processing. Predictive PCCS evaluations performed at DWPF will provide insight into batch-specific acceptability at desired WLs for compositions having expected oxide ratios during processing versus the extreme vertices (corner points) evaluated in this study. The reprojected SB10 glass composition region generally overlaps the previously evaluated SB10 variability study composition region. Thus, the minor composition shift of these updated SB10 projections indicates that no additional glasses are necessary to demonstrate acceptability relative to the chemical durability of the Environmental Assessment benchmark glass and predictability using the current PCCS models for durability. Based on a comparison of the PCCS model development and validation data to the reprojected SB10 glass composition region, the viscosity and liquidus temperature models will reliably predict SB10 compositions. No additional glasses are necessary to demonstrate predictability of these models.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Los Alamos Science Pillars The Science of Signatures

As a national security science laboratory, Los Alamos is often asked to detect and measure the characteristics of complex systems and to use the resulting information to quantify the system's behavior. The Science of Signatures (SoS) pillar is the broad suite of technical expertise and capability that we use to accomplish this task. With it, we discover new signatures, develop new methods for detecting or measuring signatures, and deploy new detection technologies. The breadth of work at Los Alamos National Laboratory (LANL) in SoS is impressive and spans from the initial understanding of nuclear weapon performance during the Manhattan Project, to unraveling the human genome, to deploying laser spectroscopy instrumentation on Mars. Clearly, SoS is a primary science area for the Laboratory and we foresee that as it matures, new regimes of signatures will be discovered and new ways of extracting information from existing data streams will be developed.

Applied Life Science(60)↗

SIMPLIFIED PREDICTIVE MODELS FOR CO₂ SEQUESTRATION PERFORMANCE ASSESSMENT RESEARCH TOPICAL REPORT ON TASK #3 STATISTICAL LEARNING BASED MODELS

We compare two approaches for building a statistical proxy model (metamodel) for CO₂ geologic sequestration from the results of full-physics compositional simulations. The first approach involves a classical Box-Behnken or Augmented Pairs experimental design with a quadratic polynomial response surface. The second approach used a space-filling maxmin Latin Hypercube sampling or maximum entropy design with the choice of five different meta-modeling techniques: quadratic polynomial, kriging with constant and quadratic trend terms, multivariate adaptive regression spline (MARS) and additivity and variance stabilization (AVAS). Simulations results for CO₂ injection into a reservoir-caprock system with 9 design variables (and 97 samples) were used to generate the data for developing the proxy models. The fitted models were validated with using an independent data set and a cross-validation approach for three different performance metrics: total storage efficiency, CO₂ plume radius and average reservoir pressure. The Box-Behnken–quadratic polynomial metamodel performed the best, followed closely by the maximin LHS–kriging metamodel.

Mishra, Srikanta↗

Waste Compliance and Tracking System (WCATS) Version 3 Requirements Document

This document describes the end-user requirements for the Waste Compliance and Tracking System (WCATS) project in accordance with the WCATS Software Quality Management Plan, EPC-WMP-WCATSPLAN-001. The WCATS application shall support the generation, characterization, processing, and shipment of LANL radioactive, hazardous, and industrial waste. Regulatory drivers include RCRA hazardous waste, DOT shipping, NNSA nuclear material control and accountability, DOE nuclear safety, TSDF permit, and transuranic waste certification requirements. The system will utilize a task-based architecture that supports the spectrum of treatment, storage, disposal, administrative, and characterization based unit operations necessary to manage waste from cradle to grave. The application design shall readily accommodate new facilities, processes, workflow, signature requirements, and so forth, via end-user established metadata. WCATS will provide support for representing waste storage and disposal facilities, buildings, rooms, and grid layouts (x, y, z) to support waste and radioactive material inventory management. Nuclear material at risk (MAR), DOE hazard rating (e.g., Category II facility) compliance per DOE-STD-1027, and permit inventory requirements will be configurable for any storage or disposal facility, or waste operation, and the system will automatically evaluate and enforce those requirements. In addition, the application will support the characterization and management of the entire range of hazardous and radioactive wastes (TRU, MTRU, LLW, MLLW, hazardous waste, etc.) that might be colocated or processed at a permitted facility. Some capabilities not found in traditional systems include user-defined tank systems for liquid waste, user-defined work paths (i.e., sequence of operations), and an equipment subsystem for tracking the calibration, maintenance, and inspection of tools used to process waste, such as torque wrenches, scales, pH probes, etc. The application incorporates a desktop and mobile user interface as shown in Figure 1. The mobile interface supports field operations, such as waste item characterization, intra-facility transfers, internal and external audits, and shipment preparation and receipt.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Annual technical progress report of radioisotope power systems materials production and technology program tasks for october 1, 2010 through september 30, 2011

The Office of Space and Defense Power Systems of the Department of Energy (DOE) provides Radioisotope Power Systems (RPS) for applications where conventional power systems are not feasible. For example, radioisotope thermoelectric generators were supplied by the DOE to the National Aeronautics and Space Administration (NASA) for deep space missions including the Cassini Mission launched in October of 1997 to study the planet Saturn. For the Cassini Mission, the Oak Ridge National Laboratory (ORNL) produced carbon-bonded carbon fiber (CBCF) insulator sets, iridium alloy blanks and foil, and clad vent sets (CVS) used in the generators. These components were also produced for the Pluto New Horizons and Mars Science Lab missions launched in January 2006 and November 2011respectively. The ORNL has been involved in developing materials and technology and producing components for the DOE for nearly four decades. This report reflects program guidance from the Office of RPS for fiscal year (FY) 2011. Production activities for prime quality (prime) CBCF insulator sets, iridium alloy blanks and foil, and CVS are summarized in this report. Technology activities are also reported that were conducted to improve the manufacturing processes, characterize materials, or to develop information for new RPS. Work has also been initiated to establish fabrication capabilities for the Light Weight Radioisotope Heater Units.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Submersible Generator for Marine Hydrokinetics

A submersible generator was designed as a distinct and critical subassembly of marine hydrokinetics systems, specifically tidal and stream energy conversion. The generator is designed to work with both vertical and horizontal axis turbines. The final product is a high-pole-count, radial-flux, permanent magnet, rim mounted generator, initially rated at twenty kilowatts in a two-meter-per-second flow, and designed to leverage established and simple manufacturing processes. The generator was designed to work with a 3 meter by 7 meter Gorlov Helical Turbine or a marine hydrokinetic version of the FloDesign wind turbine. The team consisted of experienced motor/generator design engineers with cooperation from major US component suppliers (magnetics, coil winding and electrical steel laminations). Support for this effort was provided by Lucid Energy Technologies and FloDesign, Inc. The following tasks were completed: Identified the conditions and requirements for MHK generators. Defined a methodology for sizing and rating MHK systems. Selected an MHK generator topology and form factor. Completed electromechanical design of submersible generator capable of coupling to multiple turbine styles. Investigated MHK generator manufacturing requirements. Reviewed cost implications and financial viability. Completed final reporting and deliverables

13 HYDRO ENERGY↗

An initial exploration of Bayesian model calibration for estimating the composition of rocks and soils on Mars

The Mars Curiosity rover carries an instrument, ChemCam, designed to measure the composition of surface rocks and soil using laser-induced breakdown spectroscopy (LIBS). The measured spectra from this instrument must be analyzed to identify the component elements in the target sample, as well as their relative proportions. This process, which we call disaggregation, is complicated by so-called matrix effects, which describe nonlinear changes in the relative heights of emission lines as an unknown function of composition due to atomic interactions within the LIBS plasma. In this work, we explore the use of the plasma physics code ATOMIC, developed at Los Alamos National Laboratory, for the disaggregation task. ATOMIC has recently been used to model LIBS spectra and can robustly reproduce matrix effects from first principles. The ability of ATOMIC to predict LIBS spectra presents an exciting opportunity to perform disaggregation in a manner not yet tried in the LIBS community, namely via Bayesian model calibration. However, using it directly to solve our inverse problem is computationally intractable due to the large parameter space and the computation time required to produce a single output. Therefore, we also explore the use of emulators as a fast solution for this analysis. We discuss a proof of concept Gaussian process emulator for disaggregating two-element compounds of sodium and copper. The training and test datasets were simulated with ATOMIC using a Latin hypercube design. After testing the performance of the emulator, we successfully recover the composition of 25 test spectra with Bayesian model calibration.

97 MATHEMATICS AND COMPUTING↗