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M3SF-24LL010302052-Comprehensive Analysis of Radionuclide Interaction with Hydrothermally Altered Repository Materials

This progress report (Level 3 Milestone Number M3SF-24LL010302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline Work Package Number SF-24LL01030205. The research is focused on actinide and radionuclide sequestration in hydrothermally altered repository materials. In FY24, we completed a rigorous analysis of Se sorption to iron oxide phases using our L-SCIE sorption database. This effort explicitly accounts for surface titration behavior of oxide surfaces that was the subject of a recently published manuscript (Han et al., 2023). With this in mind, our Se sorption analysis now yields a more robust workflow for developing self-consistent surface complexation modeling approaches that can be adapted to specific SCM conceptual and numerical approaches (i.e. non-electrostatic, diffuse layer, triple layer models). In late FY24, we plan to publish the results of our comprehensive surface complexation modeling of Se(IV) and Se(VI) sorption to iron oxide mineral phases and provide a path forward to developing robust radionuclide sorption models for use in performance assessment. In FY24, we also submitted a manuscript summarizing our approach to integrating radionuclide sorption and coprecipitation phenomena and evaluation of radionuclide partitioning values across a range of radionuclides relevant to performance assessment. We demonstrated our approach in detail using Se sorption and coprecipitation with iron oxide minerals as a test case. This manuscript was recently accepted for publication in Applied Geochemistry (Balboni et al., Accepted). We also continued experiments to identify radionuclide interaction with hydrothermally altered crystalline repository and backfill materials. Recent research performed at Los Alamos National Laboratory (LANL) and Sandia National Laboratory (SNL) has provided key insights regarding the hydrothermal alteration behavior of bentonite backfill in the presence of repository materials (steel, concrete, etc.). We are now examining how mineral alteration affects retardation behavior of a suite of radionuclides of interest to repository performance assessment. These experiments also allow us to test the predictive ability of our component additivity approach to surface complexation and ion exchange. Our guiding hypothesis is that a robust surface complexation/ion exchange model and associated database, developed using our L-SCIE approach, can effectively predict changes in radionuclide sorption behavior resulting from the hydrothermal alteration of mineralogy in a repository near field. A short update of results to date is presented below.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Methodology for back-contamination risk assessment for a Mars sample return mission

The risk of back-contamination from Mars Surface Sample Return (MSSR) missions is assessed. The methodology is designed to provide an assessment of the probability that a given mission design and strategy will result in accidental release of Martian organisms acquired as a result of MSSR. This is accomplished through the construction of risk models describing the mission risk elements and their impact on back-contamination probability. A conceptual framework is presented for using the risk model to evaluate mission design decisions that require a trade-off between science and planetary protection considerations.

Merkhofer, M. W.↗

Integration of Engine, Plume, and CFD Analyses in Conceptual Design of Low-Boom Supersonic Aircraft

This paper documents an integration of engine, plume, and computational fluid dynamics (CFD) analyses in the conceptual design of low-boom supersonic aircraft, using a variable fidelity approach. In particular, the Numerical Propulsion Simulation System (NPSS) is used for propulsion system cycle analysis and nacelle outer mold line definition, and a low-fidelity plume model is developed for plume shape prediction based on NPSS engine data and nacelle geometry. This model provides a capability for the conceptual design of low-boom supersonic aircraft that accounts for plume effects. Then a newly developed process for automated CFD analysis is presented for CFD-based plume and boom analyses of the conceptual geometry. Five test cases are used to demonstrate the integrated engine, plume, and CFD analysis process based on a variable fidelity approach, as well as the feasibility of the automated CFD plume and boom analysis capability.

Li, Wu↗

Unraveling Hydrogen Induced Geochemical Reaction Mechanisms through Coupled Geochemical Modeling and Machine Learning

Underground hydrogen storage (UHS) provides a promising large-scale, long-term energy storage solution. A reasonable recovery of stored hydrogen is critical for a successful storage scheme. However, in subsurface reservoirs hydrogen is subject to active geochemical reactions that might result in hydrogen loss. In this study, we implemented a geochemical modeling approach coupled with an unsupervised machine learning technique called non-negative matrix factorization (NMF) to unravel the complex brine-rock-H 2 geochemical processes responsible for hydrogen losses, with particular focus on sulfate reduction reactions. NMF is applied to modeled mineral evolution and fluid component profiles to retrieve profiles that can be interpreted to more easily assess competing processes. NMF decouples simulated competing equilibrium reactions. This facilitates separation of overlapping reaction profiles from redox processes, dissolution fronts, and secondary precipitation while considering the effects of simulation parameters such as salinity, temperature, and total H 2 pressure. NMF successfully discriminates these competing effects in nonlinear ways, allowing robust interpretation. In addition, NMF reveals subtle coupled mineral associations and reaction fronts that are invisible to conventional model analysis. This integrated approach strengthens the conceptual understanding of complex nonlinear hydrogen-brine-rock interactions and advances geochemical research on UHS systems to resolve complexities in modeled geochemical systems without the need for direct experiments or prior knowledge. Furthermore, this study highlights the efficacy of combining geochemical modeling with machine learning techniques to enhance the interpretability of the intricate geochemical simulation output through deciphering the overlapping reaction path that cannot be achieved only using conventional analysis of geochemical models alone.

08 HYDROGEN↗

Thermal Optimization and Assessment of a Long Duration Cryogenic Propellant Depot

A Cryogenic Propellant Depot (CPD) operating in Low Earth Orbit (LEO) could provide many near term benefits to NASA space exploration efforts. These benefits include elongation/extension of spacecraft missions and reduction of launch vehicle up-mass requirements. Some of the challenges include controlling cryogenic propellant evaporation and managing the high costs and long schedules associated with new spacecraft hardware development. This paper describes a conceptual CPD design that is thermally optimized to achieve extremely low propellant boil-off rates. The CPD design is based on existing launch vehicle architecture, and its thermal optimization is achieved using current passive thermal control technology. Results from an integrated thermal model are presented showing that this conceptual CPD design can achieve propellant boil-off rates well under 0.05% per day, even when subjected to the LEO thermal environment.

Honour, Ryan↗

Thermal Optimization of an On-Orbit Long Duration Cryogenic Propellant Depot

A Cryogenic Propellant Depot (CPD) operating in Low Earth Orbit (LEO) could provide many near term benefits to NASA's space exploration efforts. These benefits include elongation/extension of spacecraft missions and requirement reduction of launch vehicle up-mass. Some of the challenges include controlling cryogenic propellant evaporation and managing the high costs and long schedules associated with the new development of spacecraft hardware. This paper describes a conceptual CPD design that is thermally optimized to achieve extremely low propellant boil-off rates. The CPD design is based on existing launch vehicle architecture, and its thermal optimization is achieved using current passive thermal control technology. Results from an integrated thermal model are presented showing that this conceptual CPD design can achieve propellant boil-off rates well under 0.05% per day, even when subjected to the LEO thermal environment.

Honour, Ryan↗

Developing and Testing a Common Space Systems Ontology using the Ontological Modeling Language

This paper describes the development and testing of the initial version of a common space systems ontology (CoSSO) for use by the Advanced Concepts Office (ACO) at NASA's Marshall Space Flight Center. The ontology provides a shared conceptualization of concepts of interest to the ACO for modeling aerospace systems concepts in a pre-phase A context to aid with the transition to a more model-based paradigm. The ontological concepts and relations, as well as the anticipated use cases, were developed through interactions with the relevant subject matter experts at the ACO and implemented in the Ontological Modeling Language (OML). The ontology builds on the Basic Formal Ontology (BFO) and the Common Core Ontologies (CCO). While most of the ontology is still in the initial stages, an Environmental Control and Life Support System (ECLSS) ontology is being built on top of the main CoSSO and heavily developed as a proof of concept. The ECLSS ontology is designed with different use cases in mind, namely predicting and diagnosing errors in ECLS systems on long-duration missions, with a focus on the Four-Bed CO$_2$ carbon dioxide scrubber currently on board the ISS. The ECLSS ontology is being developed in a similar manner to the CoSSO, and designed to be compatible with it. The current state of both ontologies is presented and discussed, along with plans for future development and testing.

Conceptual Design↗

Functional Fault Model Development Process to Support Design Analysis and Operational Assessment

A functional fault model (FFM) is an abstract representation of the failure space of a given system. As such, it simulates the propagation of failure effects along paths between the origin of the system failure modes and points within the system capable of observing the failure effects. As a result, FFMs may be used to diagnose the presence of failures in the modeled system. FFMs necessarily contain a significant amount of information about the design, operations, and failure modes and effects. One of the important benefits of FFMs is that they may be qualitative, rather than quantitative and, as a result, may be implemented early in the design process when there is more potential to positively impact the system design. FFMs may therefore be developed and matured throughout the monitored system's design process and may subsequently be used to provide real-time diagnostic assessments that support system operations. This paper provides an overview of a generalized NASA process that is being used to develop and apply FFMs. FFM technology has been evolving for more than 25 years. The FFM development process presented in this paper was refined during NASA's Ares I, Space Launch System, and Ground Systems Development and Operations programs (i.e., from about 2007 to the present). Process refinement took place as new modeling, analysis, and verification tools were created to enhance FFM capabilities. In this paper, standard elements of a model development process (i.e., knowledge acquisition, conceptual design, implementation & verification, and application) are described within the context of FFMs. Further, newer tools and analytical capabilities that may benefit the broader systems engineering process are identified and briefly described. The discussion is intended as a high-level guide for future FFM modelers.

Verification↗

Using Apex To Construct CPM-GOMS Models

process for automatically generating computational models of human/computer interactions as well as graphical and textual representations of the models has been built on the conceptual foundation of a method known in the art as CPM-GOMS. This method is so named because it combines (1) the task decomposition of analysis according to an underlying method known in the art as the goals, operators, methods, and selection (GOMS) method with (2) a model of human resource usage at the level of cognitive, perceptual, and motor (CPM) operations. CPM-GOMS models have made accurate predictions about behaviors of skilled computer users in routine tasks, but heretofore, such models have been generated in a tedious, error-prone manual process. In the present process, CPM-GOMS models are generated automatically from a hierarchical task decomposition expressed by use of a computer program, known as Apex, designed previously to be used to model human behavior in complex, dynamic tasks. An inherent capability of Apex for scheduling of resources automates the difficult task of interleaving the cognitive, perceptual, and motor resources that underlie common task operators (e.g., move and click mouse). The user interface of Apex automatically generates Program Evaluation Review Technique (PERT) charts, which enable modelers to visualize the complex parallel behavior represented by a model. Because interleaving and the generation of displays to aid visualization are automated, it is now feasible to construct arbitrarily long sequences of behaviors. The process was tested by using Apex to create a CPM-GOMS model of a relatively simple human/computer-interaction task and comparing the time predictions of the model and measurements of the times taken by human users in performing the various steps of the task. The task was to withdraw $80 in cash from an automated teller machine (ATM). For the test, a Visual Basic mockup of an ATM was created, with a provision for input from (and measurement of the performance of) the user via a mouse. The times predicted by the automatically generated model turned out to approximate the measured times fairly well (see figure). While these results are promising, there is need for further development of the process. Moreover, it will also be necessary to test other, more complex models: The actions required of the user in the ATM task are too sequential to involve substantial parallelism and interleaving and, hence, do not serve as an adequate test of the unique strength of CPM-GOMS models to accommodate parallelism and interleaving.

John, Bonnie↗

Advanced Concept Studies for Supersonic Commercial Transports Entering Service in the 2018-2020 Period Phase 2

Lockheed Martin Aeronautics Company (LM), working in conjunction with General Electric Global Research (GE GR) and Stanford University, executed a 19 month program responsive to the NASA sponsored "N+2 Supersonic Validation: Advanced Concept Studies for Supersonic Commercial Transports Entering Service in the 2018-2020 Period" contract. The key technical objective of this effort was to validate integrated airframe and propulsion technologies and design methodologies necessary to realize a supersonic vehicle capable of meeting the N+2 environmental and performance goals. The N+2 program is aligned with NASA's Supersonic Project and is focused on providing system level solutions capable of overcoming the efficiency, environmental, and performance barriers to practical supersonic flight. The N+2 environmental and performance goals are outlined in the technical paper, AIAA-2014-2138 (Ref. 1) along with the validated N+2 Phase 2 results. Our Phase 2 efforts built upon our Phase 1 studies (Ref. 2) and successfully demonstrated the ability to design and test realistic configurations capable of shaped sonic booms over the width of the sonic boom carpet. Developing a shaped boom configuration capable of meeting the N+2 shaped boom targets is a key goal for the N+2 program. During the LM Phase 1 effort, LM successfully designed and tested a shaped boom trijet configuration (1021) capable of achieving 85 PLdB under track (forward and aft shock) and up to 28 deg off-track at Mach 1.6. In Phase 2 we developed a refined configuration (1044-2) that extended the under 85 PLdB sonic boom level over the entire carpet of 52 deg off-track at a cruise Mach number of 1.7. Further, the loudness level of the configuration throughout operational conditions calculates to an average of 79 PLdB. These calculations rely on propagation employing Burger's (sBOOM) rounding methodology, and there are indications that the configuration average loudness would actually be 75 PLdB. We also added significant fidelity to the design of the configuration in this phase by performing a low speed wind tunnel test at our LTWT facility in Palmdale, by more complete modelling of propulsion effects in our sonic boom analysis, and by refining our configuration packaging and performance assessments. Working with General Electric, LM performed an assessment of the impact of inlet and nozzle effects on the sonic boom signature of the LM N+2 configurations. Our results indicate that inlet/exhaust streamtube boundary conditions are adequate for conceptual design studies, but realistic propulsion modeling at similar stream-tube conditions does have a small but measurable impact on the sonic boom signature. Previous supersonic transport studies have identified aeroelastic effects as one of the major challenges associated with the long, slender vehicles particularly common with shaped boom aircraft (Ref. 3). Under the Phase 2 effort, we have developed a detailed structural analysis model to evaluate the impact of flexibility and structural considerations on the feasibility of future quiet supersonic transports. We looked in particular at dynamic structural modes and flutter as a failure that must be avoided. We found that for our N+2 design in particular, adequate flutter margin existed. Our flutter margin is large enough to cover uncertainties like large increases in engine weight and the margin is relatively easy to increase with additional stiffening mass. The lack of major aeroelastic problems probably derives somewhat from an early design bias. While shaped boom aircraft require long length, they are not required to be thin. We intentionally developed our structural depths to avoid major flexibility problems. So at the end of Phase 2, we have validated that aeroelastic problems are not necessarily endemic to shaped boom designs. Experimental validation of sonic boom design and analysis techniques was the primary objective of the N+2 Supersonic Validations contract; and in this Phase, LM participated in four high speed wind tunnel tests. The first so-called Parametric Test in the Ames 9x7 tunnel did an exhaustive look at variation effects of the parameters: humidity, total pressure, sample time, spatial averaging distance and number of measurement locations, and more. From the results we learned to obtain data faster and more accurately, and made test condition tolerances easy to meet (eliminating earlier 60 percent wasted time when condition tolerances could not be held). The next two tests used different tunnels. The Ames 11 ft tunnel was used to test lower Mach numbers of 1.2 and 1.4. There were several difficulties using this tunnel for the first time for sonic boom including having to shift the measurement Mach numbers to 1.15 and 1.3 to avoid flow problems. It is believed that the 11 ft could be used successfully to measure sonic boom but there are likely to be a number of test condition restrictions. The Glenn 8x6 ft tunnel was used next and the tunnel has a number of desirable features for sonic boom measurement. While the Ames 9x7 can only test Mach 1.55 to 2.55 and the 11 ft can only test Mach 1.3 and lower, the Glenn 8x6 can test continuously from Mach 0.3 to 2.0. Unfortunately test measurement accuracy was compromised by a reference pressure drift. Post-test analysis revealed that the drift occurred when Mach number drifted slightly. Test measurements indicated that if Mach number drift is eliminated, results from the 8x6 would be more accurate, especially at longer distances, than results from the 9x7. The fourth test in the 9x7, called LM4, used everything we learned to comprehensively and accurately measure our new 1044-02 configuration with a full-carpet shaped signature design. Productivity was 8 times greater than our Phase 1 LM3 test. Measurement accuracy and repeatability was excellent out to 42 in. However, measurements at greater distances require the rail in the aft position and become substantially less accurate. Further signature processing or measurement improvements are needed for beyond near-field signature validation.

Morgenstern, John↗

The Launch Systems Operations Cost Model

One of NASA's primary missions is to reduce the cost of access to space while simultaneously increasing safety. A key component, and one of the least understood, is the recurring operations and support cost for reusable launch systems. In order to predict these costs, NASA, under the leadership of the Independent Program Assessment Office (IPAO), has commissioned the development of a Launch Systems Operations Cost Model (LSOCM). LSOCM is a tool to predict the operations & support (O&S) cost of new and modified reusable (and partially reusable) launch systems. The requirements are to predict the non-recurring cost for the ground infrastructure and the recurring cost of maintaining that infrastructure, performing vehicle logistics, and performing the O&S actions to return the vehicle to flight. In addition, the model must estimate the time required to cycle the vehicle through all of the ground processing activities. The current version of LSOCM is an amalgamation of existing tools, leveraging our understanding of shuttle operations cost with a means of predicting how the maintenance burden will change as the vehicle becomes more aircraft like. The use of the Conceptual Operations Manpower Estimating Tool/Operations Cost Model (COMET/OCM) provides a solid point of departure based on shuttle and expendable launch vehicle (ELV) experience. The incorporation of the Reliability and Maintainability Analysis Tool (RMAT) as expressed by a set of response surface model equations gives a method for estimating how changing launch system characteristics affects cost and cycle time as compared to today's shuttle system. Plans are being made to improve the model. The development team will be spending the next few months devising a structured methodology that will enable verified and validated algorithms to give accurate cost estimates. To assist in this endeavor the LSOCM team is part of an Agency wide effort to combine resources with other cost and operations professionals to support models, databases, and operations assessments.

Prince, Frank A.↗

Toward a New Generation of Agricultural System Data, Models, and Knowledge Products: State of Agricultural Systems Science

We review the current state of agricultural systems science, focusing in particular on the capabilities and limitations of agricultural systems models. We discuss the state of models relative to five different Use Cases spanning field, farm, landscape, regional, and global spatial scales and engaging questions in past, current, and future time periods. Contributions from multiple disciplines have made major advances relevant to a wide range of agricultural system model applications at various spatial and temporal scales. Although current agricultural systems models have features that are needed for the Use Cases, we found that all of them have limitations and need to be improved. We identified common limitations across all Use Cases, namely 1) a scarcity of data for developing, evaluating, and applying agricultural system models and 2) inadequate knowledge systems that effectively communicate model results to society. We argue that these limitations are greater obstacles to progress than gaps in conceptual theory or available methods for using system models. New initiatives on open data show promise for addressing the data problem, but there also needs to be a cultural change among agricultural researchers to ensure that data for addressing the range of Use Cases are available for future model improvements and applications. We conclude that multiple platforms and multiple models are needed for model applications for different purposes. The Use Cases provide a useful framework for considering capabilities and limitations of existing models and data.

Livestock models↗

Geometric modeling for computer aided design

The goal was the design and implementation of software to be used in the conceptual design of aerospace vehicles. Several packages and design studies were completed, including two software tools currently used in the conceptual level design of aerospace vehicles. These tools are the Solid Modeling Aerospace Research Tool (SMART) and the Environment for Software Integration and Execution (EASIE). SMART provides conceptual designers with a rapid prototyping capability and additionally provides initial mass property analysis. EASIE provides a set of interactive utilities that simplify the task of building and executing computer aided design systems consisting of diverse, stand alone analysis codes that result in the streamlining of the exchange of data between programs, reducing errors and improving efficiency.

Schwing, James L.↗

Model Calibration in Watershed Hydrology

Hydrologic models use relatively simple mathematical equations to conceptualize and aggregate the complex, spatially distributed, and highly interrelated water, energy, and vegetation processes in a watershed. A consequence of process aggregation is that the model parameters often do not represent directly measurable entities and must, therefore, be estimated using measurements of the system inputs and outputs. During this process, known as model calibration, the parameters are adjusted so that the behavior of the model approximates, as closely and consistently as possible, the observed response of the hydrologic system over some historical period of time. This Chapter reviews the current state-of-the-art of model calibration in watershed hydrology with special emphasis on our own contributions in the last few decades. We discuss the historical background that has led to current perspectives, and review different approaches for manual and automatic single- and multi-objective parameter estimation. In particular, we highlight the recent developments in the calibration of distributed hydrologic models using parameter dimensionality reduction sampling, parameter regularization and parallel computing.

Yilmaz, Koray K.↗

Leveraging High-resolution Molecular Composition of Soil Organic Matter to Enhance Carbon Cycling Modeling

Soils store more carbon than the atmosphere and vegetation combined, yet Earth system models still struggle to predict how this vast reservoir will respond to environmental change. A central limitation is that most soil biogeochemical models represent organic matter using bulk conceptual pools or chemically homogeneous fractions, preventing direct use of rapidly expanding molecular-scale datasets. Here we develop and test a new soil decomposition framework that explicitly integrates high-resolution information on organic matter composition. First, we construct a molecularly informed litter decomposition module in which plant inputs are partitioned into five functional compound classes—carbohydrates, proteins, lignin-like aromatics, lipids, and carbonyls—using a molecular mixing model calibrated to solid-state 13 C Nuclear Magnetic Resonance (NMR) spectra. Class-specific kinetics, lignin-dependent physical protection, and substrate-driven microbial carbon use efficiency allow the module to capture metabolic tradeoffs associated with enzyme production and nutrient limitation. We then embed this litter module within a microbially explicit whole-soil model that tracks the transformation of these compound classes through particulate organic matter, dissolved organic matter, mineral-associated organic matter, and microbial biomass. High-resolution Fourier Transform Ion Cyclotron Resonance mass spectrometry (FTICR-MS) data are used to link internal pools to measurable soil organic matter fractions and to constrain key process parameters. Applications at soil-core and ecosystem scales demonstrate that the new model reproduces observed soil respiration dynamics while providing mechanistic attribution of CO 2 fluxes to specific chemical classes and pools. Compared to existing frameworks such as the Community Land Model soil biogeochemistry module and the Millennial model, our approach maintains competitive predictive skill while substantially improving interpretability and opportunities for data–model integration. This work illustrates a viable pathway for leveraging molecular-scale observations to reduce structural uncertainty in soil carbon–climate feedback projections.

54 ENVIRONMENTAL SCIENCES↗

Coupling equivalent plate and finite element formulations in multiple-method structural analyses

A coupled multiple-method analysis procedure for use late in conceptual design or early in preliminary design of aircraft structures is described. Using this method, aircraft wing structures are represented with equivalent plate models, and structural details such as engine/pylon structure, landing gear, or a 'stick' model of a fuselage are represented with beam finite element models. These two analysis methods are implemented in an integrated multiple-method formulation that involves the assembly and solution of a combined set of linear equations. The corresponding solution vector contains coefficients of the polynomials that describe the deflection of the wing and also the components of translations and rotations at the joints of the beam members. Two alternative approaches for coupling the methods are investigated; one using transition finite elements and the other using Lagrange multipliers. The coupled formulation is applied to the static analysis and vibration analysis of a conceptual design model of a fighter aircraft. The results from the coupled method are compared with corresponding results from an analysis in which the entire model is composed of finite elements.

VIBRATION ANALYSIS↗

Assessing the impact of modeling limits on intelligent systems

The knowledge bases underlying intelligent systems are validated. A general conceptual framework is provided for considering the roles in intelligent systems of models of physical, behavioral, and operational phenomena. A methodology is described for identifying limits in particular intelligent systems, and the use of the methodology is illustrated via an experimental evaluation of the pilot-vehicle interface within the Pilot's Associate. The requirements and functionality are outlined for a computer based knowledge engineering environment which would embody the approach advocated and illustrated in earlier discussions. Issues considered include the specific benefits of this functionality, the potential breadth of applicability, and technical feasibility.

Rouse, William B.↗

Assessing the impact of modeling limits on intelligent systems

The knowledge bases underlying intelligent systems are validated. A general conceptual framework is provided for considering the roles in intelligent systems of models of physical, behavioral, and operational phenomena. A methodology is described for identifing limits in particular intelligent systems, and the use of the methodology is illustrated via an experimental evaluation of the pilot-vehicle interface within the Pilot's Associate. The requirements and functionality are outlined for a computer based knowledge engineering environment which would embody the approach advocated and illustrated in earlier discussions. Issues considered include the specific benefits of this functionality, the potential breadth of applicability, and technical feasibility.

Rouse, William B.↗