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A comparative study of machine learning models for predicting the state of reactive mixing

Mixing phenomena are important mechanisms controlling flow, species transport, and reaction processes in fluids and porous media. Accurate predictions of reactive mixing are critical for many Earth and environmental science problems such as contaminant fate and remediation, macroalgae growth, and plankton biomass evolution. Here, to investigate the evolution of mixing dynamics under different scenarios (e.g., anisotropy, fluctuating velocity fields), a finite-element-based numerical model was built to solve the fast, irreversible bimolecular reaction-diffusion equations to simulate a range of reactive-mixing scenarios. A total of 2,315 simulations were performed using different sets of model input parameters comprising various spatial scales of vortex structures in the velocity field, time-scales associated with velocity oscillations, the perturbation parameter for the vortex-based velocity, anisotropic dispersion contrast (i.e., ratio of longitudinal-to-transverse dispersion), and molecular diffusion. The outputs comprised concentration profiles of reactants and products. The inputs to and outputs from these simulations were concatenated into feature and label matrices, respectively, to train 20 different machine learning (ML) models intended to emulate system behavior. These 20 ML emulators, based on linear methods, Bayesian methods, ensemble learning methods, and multilayer perceptrons (MLPs), were trained to classify the state of mixing and predict three quantities of interest (QoIs) characterizing species production, decay (i.e., average concentration, square of average concentration), and degree of mixing (i.e., variances of species concentration). Unsurprisingly, linear classifiers and regressors failed to reproduce the QoIs; however, ensemble methods (classifiers and regressors) and the MLP model accurately classified the state of reactive mixing and the QoIs. Among ensemble methods, random forest and decision-tree-based AdaBoost faithfully predicted the QoIs. At run time, trained ML emulators produced results times faster than the finite-element simulations. Due to their low computational expense and high accuracy, ensemble and MLP models are excellent emulators for these numerical simulations and great utilities in uncertainty quantification exercises, which can require 1,000s of forward model runs.

97 MATHEMATICS AND COMPUTING↗

Trajectory optimization for an asymmetric launch vehicle

A numerical optimization technique is used to fully automate the trajectory design process for an symmetric configuration of the proposed Advanced Launch System (ALS). The objective of the ALS trajectory design process is the maximization of the vehicle mass when it reaches the desired orbit. The trajectories used were based on a simple shape that could be described by a small set of parameters. The use of a simple trajectory model can significantly reduce the computation time required for trajectory optimization. A predictive simulation was developed to determine the on-orbit mass given an initial vehicle state, wind information, and a set of trajectory parameters. This simulation utilizes an idealized control system to speed computation by increasing the integration time step. The conjugate gradient method is used for the numerical optimization of on-orbit mass. The method requires only the evaluation of the on-orbit mass function using the predictive simulation, and the gradient of the on-orbit mass function with respect to the trajectory parameters. The gradient is approximated with finite differencing. Prelaunch trajectory designs were carried out using the optimization procedure. The predictive simulation is used in flight to redesign the trajectory to account for trajectory deviations produced by off-nominal conditions, e.g., stronger than expected head winds.

Sullivan, Jeanne Marie↗

Challenges Facing Design and Analysis Tools

The design and analysis of future aerospace systems will strongly rely on advanced engineering analysis tools used in combination with risk mitigation procedures. The implications of such a trend place increased demands on these tools to assess off-nominal conditions, residual strength, damage propagation, and extreme loading conditions in order to understand and quantify these effects as they affect mission success. Advances in computer hardware such as CPU processing speed, memory, secondary storage, and visualization provide significant resources for the engineer to exploit in engineering design. The challenges facing design and analysis tools fall into three primary areas. The first area involves mechanics needs such as constitutive modeling, contact and penetration simulation, crack growth prediction, damage initiation and progression prediction, transient dynamics and deployment simulations, and solution algorithms. The second area involves computational needs such as fast, robust solvers, adaptivity for model and solution strategies, control processes for concurrent, distributed computing for uncertainty assessments, and immersive technology. Traditional finite element codes still require fast direct solvers which when coupled to current CPU power enables new insight as a result of high-fidelity modeling. The third area involves decision making by the analyst. This area involves the integration and interrogation of vast amounts of information - some global in character while local details are critical and often drive the design. The proposed presentation will describe and illustrate these areas using composite structures, energy-absorbing structures, and inflatable space structures. While certain engineering approximations within the finite element model may be adequate for global response prediction, they generally are inadequate in a design setting or when local response prediction is critical. Pitfalls to be avoided and trends for emerging analysis tools will be described.

Knight, Norman F., Jr.↗

A High-Fidelity Modeling Tool to Support the Design of Oxy-Combustors for Direct-Fired Supercritical CO2 Cycles

The challenge in the design of oxy-combustors for direct-fired supercritical CO 2 (sCO 2 ) cycles is in addressing disparate performance metrics and objectives. Key design parameters to consider include, among others, injector design for mixing and flame stability, split of recycled CO 2 diluent between injectors and cooling films, target flame temperatures to control noncondensable products, and strategies to inject the diluent CO 2 for film cooling and thermal control. In order to support novel oxy-combustor designs, a high-fidelity yet numerically efficient modeling framework based on the CRUNCH CFD® flow solver is presented, featuring key physics-based submodels relevant in this regime. For computational efficiency in modeling large kinetic sets, a flamelet/progress variable (FPV) based tabulated-chemistry approach is utilized featuring a three-stream extension to allow for the simulation of the CO 2 film cooling stream in addition to the fuel and oxidizer streams. Finite rate chemistry effects are modeled in terms of multiple progress variables for the primary flame as well as for slower-evolving chemical species such as NO x and SO x contaminants. Real fluid effects are modeled using advanced equations of states. The predictive capabilities of this computationally tractable design support tool are demonstrated on a conceptual injector design for an oxy-combustor operating near 30 MPa. Simulations results provide quantitative feedback on the effectiveness of the film cooling as well as the level of contaminants (CO, NO, and N) in the exhaust due to impurities entering from the injectors. These results indicate that this framework would be a useful tool for refining and optimizing the oxy-combustor designs as well as risk mitigation analyses.

Engineering↗

Irradiation Vehicles for Evaluating SiC/SiC Cladding Bowing Under Neutron Flux Gradients

Silicon carbide fiber–reinforced silicon carbide matrix (SiC/SiC) composites are among the most promising candidates for long term accident-tolerant nuclear fuel cladding. A key challenge related to their deployment is lateral bowing caused by differential radiation-induced swelling under dose or temperature gradients, which could obstruct coolant flow or interfere with control rod/blade movements. Although previous modeling efforts have predicted bowing behavior in light-water reactor (LWR) environments, experimental validation remains limited, especially at prototypic LWR temperatures. This study addresses that gap by irradiating six reduced-length SiC/SiC cladding tubes (~600 mm) in the High Flux Isotope Reactor (HFIR) at ~300°C, which is representative of LWR conditions. The tubes will be housed in a sealed vessel with an inert gas gap to maintain target temperatures and prevent direct coolant contact. Arranged in three pairs, each set will receive a different radiation dose (low, medium, high), with the central pair receiving ~0.1 displacements per atom (dpa)—the expected dose for peak bowing. The experiment will determine the dose-dependent bowing behavior and validate predictive finite element models. In this work, the tubes are freely suspended from pins to allow for unconstrained bowing; however, we present a concept for introducing localized constraints to represent grid spacer effects. Post-irradiation examination will include swelling measurements and profilometry to assess bowing and compare the results with model predictions. This work aims to confirm the conditions under which maximum bowing occurs so as to improve the reliability of SiC/SiC performance models in nuclear applications.

Russell, Nick [ORNL] (ORCID:0000000296099820)↗

Integrated Modeling Tools for Thermal Analysis and Applications

Integrated modeling of spacecraft systems is a rapidly evolving area in which multidisciplinary models are developed to design and analyze spacecraft configurations. These models are especially important in the early design stages where rapid trades between subsystems can substantially impact design decisions. Integrated modeling is one of the cornerstones of two of NASA's planned missions in the Origins Program -- the Next Generation Space Telescope (NGST) and the Space Interferometry Mission (SIM). Common modeling tools for control design and opto-mechanical analysis have recently emerged and are becoming increasingly widely used. A discipline that has been somewhat less integrated, but is nevertheless of critical concern for high precision optical instruments, is thermal analysis and design. A major factor contributing to this mild estrangement is that the modeling philosophies and objectives for structural and thermal systems typically do not coincide. Consequently the tools that are used in these discplines suffer a degree of incompatibility, each having developed along their own evolutionary path. Although standard thermal tools have worked relatively well in the past. integration with other disciplines requires revisiting modeling assumptions and solution methods. Over the past several years we have been developing a MATLAB based integrated modeling tool called IMOS (Integrated Modeling of Optical Systems) which integrates many aspects of structural, optical, control and dynamical analysis disciplines. Recent efforts have included developing a thermal modeling and analysis capability, which is the subject of this article. Currently, the IMOS thermal suite contains steady state and transient heat equation solvers, and the ability to set up the linear conduction network from an IMOS finite element model. The IMOS code generates linear conduction elements associated with plates and beams/rods of the thermal network directly from the finite element structural model. Conductances for temperature varying materials are accommodated. This capability both streamlines the process of developing the thermal model from the finite element model, and also makes the structural and thermal models compatible in the sense that each structural node is associated with a thermal node. This is particularly useful when the purpose of the analysis is to predict structural deformations due to thermal loads. The steady state solver uses a restricted step size Newton method, and the transient solver is an adaptive step size implicit method applicable to general differential algebraic systems. Temperature dependent conductances and capacitances are accommodated by the solvers. In addition to discussing the modeling and solution methods. applications where the thermal modeling is "in the loop" with sensitivity analysis, optimization and optical performance drawn from our experiences with the Space Interferometry Mission (SIM), and the Next Generation Space Telescope (NGST) are presented.

Milman, Mark H.↗

NASA Langley FUN3D Analyses in Support of the 1st AIAA Stability and Control Prediction Workshop

This work summarizes the results of FUN3D analyses conducted for the 1st AIAA Stability and Control Workshop on behalf of participants from the NASA Langley Research Center. The workshop was created to establish best practices for the prediction of stability and control derivatives using computational fluid dynamics and assess the limitations of these methods when those best practices are applied. The inaugural workshop considered the ONERA version of the NASA/Boeing Common Research Model, which includes the wing, body, horizontal tail, and a vertical tail designed by ONERA. Wind tunnel data at small sideslip angles remain unpublished and served as ‘blind’ data for computational comparisons. The present research generated workshop test case data using the NASA FUN3D code, which is a parallelized, unstructured, node-based, finite-volume discretization, Reynolds-averaged Navier-Stokes flow solver. Steady- state numerical simulations were conducted for workshop test cases investigating the following: grid convergence, Mach number effect on static stability, wind tunnel sting increments, static stability-derivative calculations, and a sideslip angle sweep. Results were generated for two series of unstructured, mixed-element grids, one set provided by the workshop and another set created using the HeldenMesh grid generation software. The results provided include total- and component-level breakdowns of the force and moment coefficients, in addition to sectional pressure distributions for the wing and tail components for comparisons to wind tunnel data.

CFD↗

Graphite Ablation and Thermal Response Simulation Under Arc-Jet Flow Conditions

The Two-dimensional Implicit Thermal Response and Ablation program, TITAN, was developed and integrated with a Navier-Stokes solver, GIANTS, for multidimensional ablation and shape change simulation of thermal protection systems in hypersonic flow environments. The governing equations in both codes are demoralized using the same finite-volume approximation with a general body-fitted coordinate system. Time-dependent solutions are achieved by an implicit time marching technique using Gauess-Siedel line relaxation with alternating sweeps. As the first part of a code validation study, this paper compares TITAN-GIANTS predictions with thermal response and recession data obtained from arc-jet tests recently conducted in the Interaction Heating Facility (IHF) at NASA Ames Research Center. The test models are graphite sphere-cones. Graphite was selected as a test material to minimize the uncertainties from material properties. Recession and thermal response data were obtained from two separate arc-jet test series. The first series was at a heat flux where graphite ablation is mainly due to sublimation, and the second series was at a relatively low heat flux where recession is the result of diffusion-controlled oxidation. Ablation and thermal response solutions for both sets of conditions, as calculated by TITAN-GIANTS, are presented and discussed in detail. Predicted shape change and temperature histories generally agree well with the data obtained from the arc-jet tests.

Chen, Y.-K.↗

Numerical simulations of liquid jetting with solid inclusions

The dynamics of finite-sized particles in fluids, and their influence on the overall flow, are of great interest across several industrial, environmental, and medical fields. In the context of inkjet printing, the presence of solid inclusions can be either intentional, as in additive manufacturing, or unintentional, as in standard printing processes. These inclusions can strongly impact the jetting process, causing effects such as jet asymmetry, bubble entrapment, and the formation of satellite droplets. Understanding and controlling particle behavior is therefore essential, particularly to predict how and when particles are ejected over multiple jetting cycles. It is therefore critical to develop reliable models that allow for a deeper understanding of the complex interplay between particle and fluid during the whole printing process. To address this, we present a tailored implementation of the Color-Gradient multicomponent Lattice Boltzmann Method for fully resolved three-dimensional (3D) simulations of multicycle liquid jetting with particles. Our method supports realistic parameter settings aligned with industrial inkjet systems, and we provide both qualitative and quantitative validation against experimental data. Additionally, we introduce a simplified model based on the Stokes drag law, in which solid particles are represented as point particles and do not influence the fluid flow. Despite this limitation, the model offers a computationally efficient means to explore the vast parameter space typically encountered in industrial applications, allowing, e.g., identifying critical ejection regions and estimating the number of cycles required for particle release. These qualitative insights are valuable for guiding and complement fully two-way coupled simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Damage-mitigating control of a reusable rocket engine for high performance and extended life

The goal of damage mitigating control in reusable rocket engines is to achieve high performance with increased durability of mechanical structures such that functional lives of the critical components are increased. The major benefit is an increase in structural durability with no significant loss of performance. This report investigates the feasibility of damage mitigating control of reusable rocket engines. Phenomenological models of creep and thermo-mechanical fatigue damage have been formulated in the state-variable setting such that these models can be combined with the plant model of a reusable rocket engine, such as the Space Shuttle Main Engine (SSME), for synthesizing an optimal control policy. Specifically, a creep damage model of the main thrust chamber wall is analytically derived based on the theories of sandwich beam and viscoplasticity. This model characterizes progressive bulging-out and incremental thinning of the coolant channel ligament leading to its eventual failure by tensile rupture. The objective is to generate a closed form solution of the wall thin-out phenomenon in real time where the ligament geometry is continuously updated to account for the resulting deformation. The results are in agreement with those obtained from the finite element analyses and experimental observation for both Oxygen Free High Conductivity (OFHC) copper and a copper-zerconium-silver alloy called NARloy-Z. Due to its computational efficiency, this damage model is suitable for on-line applications of life prediction and damage mitigating control, and also permits parametric studies for off-line synthesis of damage mitigating control systems. The results are presented to demonstrate the potential of life extension of reusable rocket engines via damage mitigating control. The control system has also been simulated on a testbed to observe how the damage at different critical points can be traded off without any significant loss of engine performance. The research work reported here is built upon concepts derived from the disciplines of Controls, Thermo-fluids, Structures, and Materials. The concept of damage mitigation, as presented in this report, is not restricted to control of rocket engines. It can be applied to any system where structural durability is an important issue.

Ray, Asok↗

A Thermodynamically-Based Mesh Objective Work Potential Theory for Predicting Intralaminar Progressive Damage and Failure in Fiber-Reinforced Laminates

A thermodynamically-based work potential theory for modeling progressive damage and failure in fiber-reinforced laminates is presented. The current, multiple-internal state variable (ISV) formulation, enhanced Schapery theory (EST), utilizes separate ISVs for modeling the effects of damage and failure. Damage is considered to be the effect of any structural changes in a material that manifest as pre-peak non-linearity in the stress versus strain response. Conversely, failure is taken to be the effect of the evolution of any mechanisms that results in post-peak strain softening. It is assumed that matrix microdamage is the dominant damage mechanism in continuous fiber-reinforced polymer matrix laminates, and its evolution is controlled with a single ISV. Three additional ISVs are introduced to account for failure due to mode I transverse cracking, mode II transverse cracking, and mode I axial failure. Typically, failure evolution (i.e., post-peak strain softening) results in pathologically mesh dependent solutions within a finite element method (FEM) setting. Therefore, consistent character element lengths are introduced into the formulation of the evolution of the three failure ISVs. Using the stationarity of the total work potential with respect to each ISV, a set of thermodynamically consistent evolution equations for the ISVs is derived. The theory is implemented into commercial FEM software. Objectivity of total energy dissipated during the failure process, with regards to refinements in the FEM mesh, is demonstrated. The model is also verified against experimental results from two laminated, T800/3900-2 panels containing a central notch and different fiber-orientation stacking sequences. Global load versus displacement, global load versus local strain gage data, and macroscopic failure paths obtained from the models are compared to the experiments.

Pineda, Evan J.↗

Solidification dynamics in metal additive manufacturing: analysis of model assumptions

Solidification characteristics in the meltpool drive the process-microstructure relationship which helps dictate the material properties of as-built parts in additive manufacturing; therefore, being able to accurately and quickly simulate the size, shape, and solidification characteristics in the melt pool is of great interest to the field. In this study, we investigate various important physical phenomena (dynamic material properties, fluid-flow, radiation and vaporization) which can either be included or neglected in a continuum finite volume model (FVM) and their effect on the solidification conditions. Additionally, since the simplest form of such a model (conduction only) has an analytic solution which is much faster, its viability is also considered. Since the inclusion of some of these physical phenomena will inherently change the net energy input as well as the amount of energy needed to achieve melting of a control volume, each set of included phenomena had an effective absorption efficiency which was calibrated to closely match the dimensions of the melt pool to that of the ground truth data. The ground truth data for this study was defined to be the output of the FVM which included all the physical phenomena (OF). This study then goes on to compare the effects on solidification conditions each of these calibrated models has. It was found that most of the change in solidification conditions comes from the inclusion of latent heat. A posterior correlation factor (PCF) is then introduced to enable an analytic model to predict similar solidification conditions to OF model.

36 MATERIALS SCIENCE↗

A compressible Navier-Stokes solver with two-equation and Reynolds stress turbulence closure models

This report outlines the development of a general purpose aerodynamic solver for compressible turbulent flows. Turbulent closure is achieved using either two equation or Reynolds stress transportation equations. The applicable equation set consists of Favre-averaged conservation equations for the mass, momentum and total energy, and transport equations for the turbulent stresses and turbulent dissipation rate. In order to develop a scheme with good shock capturing capabilities, good accuracy and general geometric capabilities, a multi-block cell centered finite volume approach is used. Viscous fluxes are discretized using a finite volume representation of a central difference operator and the source terms are treated as an integral over the control volume. The methodology is validated by testing the algorithm on both two and three dimensional flows. Both the two equation and Reynolds stress models are used on a two dimensional 10 degree compression ramp at Mach 3, and the two equation model is used on the three dimensional flow over a cone at angle of attack at Mach 3.5. With the development of this algorithm, it is now possible to compute complex, compressible high speed flow fields using both two equation and Reynolds stress turbulent closure models, with the capability of eventually evaluating their predictive performance.

Navier-Stoke solver↗

Uncertainty Models for the Hybrid Parametric Variation Method of Uncertainty Quantification; Analysis

There is some level of uncertainty in every finite element model (FEM), which flows to a level of uncertainty in predicted results. The purpose of uncertainty quantification (UQ) is to provide statistical bounds on prediction accuracy based on model uncertainty. This is distinct from model updating, which attempts to modify models to improve their accuracy. UQ does not improve the accuracy of models, but accepts that the models are inherently inaccurate and attempts to quantify the impact of that inaccuracy on predicted results. Previously, an alternate method for UQ, called the Hybrid Parametric Variation (HPV) method, was applied to Space Launch System (SLS) Hurty/Craig-Bampton (HCB) components to predict system-level statistics for launch vehicle attitude control transfer functions and core stage section loads due to buffet. The HPV method combines a parametric variation of the HCB fixed-interface (FI) modal frequencies with a nonparametric variation (NPV) method that randomly varies the HCB mass and stiffness matrices as Wishart random matrix distributions using random matrix theory (RMT). Alternatively, the most common method for modeling uncertainty in the structural dynamics community is a parametric approach, which varies physical parameters in the model. However, there are several disadvantages associated with the parametric method. Determining a reduced set of parameters that have a significant impact on the system response can be time consuming, and the selected parameter probability distributions are rarely reliably known. Therefore, in practice, the parameters are surrogates for the actual errors, and the link to parameter uncertainty is unknown. Another major drawback is that the uncertainty that can be represented is limited to the form of the nominal FEM. It is the experience of the authors that based on numerous aerospace programs, almost all FEM errors are in form rather than parameter values. This hypothesis is supported by the observation of the authors that it is almost never possible to ‘tune’ a FEM to match modal test results by only modifying model parameters. Model-form uncertainty cannot be directly represented by FEM input parameters nor included in a parametric approach. However, model-form uncertainty can be modeled using RMT, where a probability distribution is developed for the matrix ensemble of interest. The major advantage of the NPV method is that it covers errors in model form. The HPV method anchors uncertainty at the HCB component level to component modal test results by matching the HCB and test modes based on mode descriptions or other methods, and then applying differing levels of frequency variation. The specific variations depend on the confidence to which a component FEM has been validated through modal testing. The NPV method is layered on the frequency variation to match modal test self-orthogonality and cross-orthogonality (XO) results. Once the component uncertainty models are identified, they are assembled, and the uncertainty is propagated to the system level using a Monte Carlo (MC) analysis approach that generates statistics for system-level predictions This provides a UQ method that can be traced to test data, which can be updated as additional data and improved correlated models become available. The purpose of this paper is to collect and present all of the theory for HPV that has been previously published in reports and papers and to present examples of its application. Specifically, component uncertainty models based on the dispersion of corresponding mass and stiffness matrices using proposed test/analysis correlation metrics are investigated. The first example is purely academic so that the true answers are known, and the validity of the HPV method and the corresponding uncertainty models can be determined. The purpose of this paper is to collect and present all of the theory for HPV that has been previously published in reports and papers and to present examples of its application. Specifically, component uncertainty models based on the dispersion of corresponding mass and stiffness matrices using proposed test/analysis correlation metrics are investigated. The first example is purely academic so that the true answers are known, and the validity of the HPV method and the corresponding uncertainty models can be determined. The second example is an application to a component that is design specific to the SLS. Based on this work and other assessments, the HPV method provides another tool to the toolset used for complex system UQ analysis. From experience gathered to date using the HPV method, additional design specific applications must be investigated to provide further confidence in the validity of the HPV method of UQ analysis.

Uncertainty quantification↗

Enhanced Schapery Theory Software Development for Modeling Failure of Fiber-Reinforced Laminates

Progressive damage and failure analysis (PDFA) tools are needed to predict the nonlinear response of advanced fiber-reinforced composite structures. Predictive tools should incorporate the underlying physics of the damage and failure mechanisms observed in the composite, and should utilize as few input parameters as possible. The purpose of the Enhanced Schapery Theory (EST) was to create a PDFA tool that operates in conjunction with a commercially available finite element (FE) code (Abaqus). The tool captures the physics of the damage and failure mechanisms that result in the nonlinear behavior of the material, and the failure methodology employed yields numerical results that are relatively insensitive to changes in the FE mesh. The EST code is written in Fortran and compiled into a static library that is linked to Abaqus. A Fortran Abaqus UMAT material subroutine is used to facilitate the communication between Abaqus and EST. A clear distinction between damage and failure is imposed. Damage mechanisms result in pre-peak nonlinearity in the stress strain curve. Four internal state variables (ISVs) are utilized to control the damage and failure degradation. All damage is said to result from matrix microdamage, and a single ISV marks the micro-damage evolution as it is used to degrade the transverse and shear moduli of the lamina using a set of experimentally obtainable matrix microdamage functions. Three separate failure ISVs are used to incorporate failure due to fiber breakage, mode I matrix cracking, and mode II matrix cracking. Failure initiation is determined using a failure criterion, and the evolution of these ISVs is controlled by a set of traction-separation laws. The traction separation laws are postulated such that the area under the curves is equal to the fracture toughness of the material associated with the corresponding failure mechanism. A characteristic finite element length is used to transform the traction-separation laws into stress-strain laws. The ISV evolution equations are derived in a thermodynamically consistent manner by invoking the stationary principle on the total work of the system with respect to each ISV. A novel feature is the inclusion of both pre-peak damage and appropriately scaled, post-peak strain softening failure. Also, the characteristic elements used in the failure degradation scheme are calculated using the element nodal coordinates, rather than simply the square root of the area of the element.

Pineda, Evan J.↗

File Specification for GEOS-5 FP (Forward Processing)

The GEOS-5 FP Atmospheric Data Assimilation System (GEOS-5 ADAS) uses an analysis developed jointly with NOAA's National Centers for Environmental Prediction (NCEP), which allows the Global Modeling and Assimilation Office (GMAO) to take advantage of the developments at NCEP and the Joint Center for Satellite Data Assimilation (JCSDA). The GEOS-5 AGCM uses the finite-volume dynamics (Lin, 2004) integrated with various physics packages (e.g, Bacmeister et al., 2006), under the Earth System Modeling Framework (ESMF) including the Catchment Land Surface Model (CLSM) (e.g., Koster et al., 2000). The GSI analysis is a three-dimensional variational (3DVar) analysis applied in grid-point space to facilitate the implementation of anisotropic, inhomogeneous covariances (e.g., Wu et al., 2002; Derber et al., 2003). The GSI implementation for GEOS-5 FP incorporates a set of recursive filters that produce approximately Gaussian smoothing kernels and isotropic correlation functions. The GEOS-5 ADAS is documented in Rienecker et al. (2008). More recent updates to the model are presented in Molod et al. (2011). The GEOS-5 system actively assimilates roughly 2 × 10(exp 6) observations for each analysis, including about 7.5 × 10(exp 5) AIRS radiance data. The input stream is roughly twice this volume, but because of the large volume, the data are thinned commensurate with the analysis grid to reduce the computational burden. Data are also rejected from the analysis through quality control procedures designed to detect, for example, the presence of cloud. To minimize the spurious periodic perturbations of the analysis, GEOS-5 FP uses the Incremental Analysis Update (IAU) technique developed by Bloom et al. (1996). More details of this procedure are given in Appendix A. The assimilation is performed at a horizontal resolution of 0.3125-degree longitude by 0.25- degree latitude and at 72 levels, extending to 0.01 hPa. All products are generated at the native resolution of the horizontal grid. The majority of data products are time-averaged, but four instantaneous products are also available. Hourly data intervals are used for two-dimensional products, while 3-hourly intervals are used for three-dimensional products. These may be on the model's native 72-layer vertical grid or at 42 pressure surfaces extending to 0.1 hPa. This document describes the gridded output files produced by the GMAO near real-time operational FP, using the most recent version of the GEOS-5 assimilation system. Additional details about variables listed in this file specification can be found in a separate document, the GEOS-5 File Specification Variable Definition Glossary. Documentation about the current access methods for products described in this document can be found on the GMAO products page: http://gmao.gsfc.nasa.gov/products/.

GSI↗

File Specification for GEOS-5 FP-IT (Forward Processing for Instrument Teams)

The GEOS-5 FP-IT Atmospheric Data Assimilation System (GEOS-5 ADAS) uses an analysis developed jointly with NOAA's National Centers for Environmental Prediction (NCEP), which allows the Global Modeling and Assimilation Office (GMAO) to take advantage of the developments at NCEP and the Joint Center for Satellite Data Assimilation (JCSDA). The GEOS-5 AGCM uses the finite-volume dynamics (Lin, 2004) integrated with various physics packages (e.g, Bacmeister et al., 2006), under the Earth System Modeling Framework (ESMF) including the Catchment Land Surface Model (CLSM) (e.g., Koster et al., 2000). The GSI analysis is a three-dimensional variational (3DVar) analysis applied in grid-point space to facilitate the implementation of anisotropic, inhomogeneous covariances (e.g., Wu et al., 2002; Derber et al., 2003). The GSI implementation for GEOS-5 FP-IT incorporates a set of recursive filters that produce approximately Gaussian smoothing kernels and isotropic correlation functions. The GEOS-5 ADAS is documented in Rienecker et al. (2008). More recent updates to the model are presented in Molod et al. (2011). The GEOS-5 system actively assimilates roughly 2 × 10(exp 6) observations for each analysis, including about 7.5 × 10(exp 5) AIRS radiance data. The input stream is roughly twice this volume, but because of the large volume, the data are thinned commensurate with the analysis grid to reduce the computational burden. Data are also rejected from the analysis through quality control procedures designed to detect, for example, the presence of cloud. To minimize the spurious periodic perturbations of the analysis, GEOS-5 FP-IT uses the Incremental Analysis Update (IAU) technique developed by Bloom et al. (1996). More details of this procedure are given in Appendix A. The analysis is performed at a horizontal resolution of 0.625-degree longitude by 0.5-degree latitude and at 72 levels, extending to 0.01 hPa. All products are generated at the native resolution of the horizontal grid. The majority of data products are time-averaged, but four instantaneous products are also available. Hourly data intervals are used for two-dimensional products, while 3-hourly intervals are used for three-dimensional products. These may be on the model's native 72-layer vertical grid or at 42 pressure surfaces extending to 0.1 hPa. This document describes the gridded output files produced by the GMAO near real-time operational GEOS-5 FP-IT processing in support of the EOS instrument teams. Additional details about variables listed in this file specification can be found in a separate document, the GEOS-5 File Specification Variable Definition Glossary.

3D Var↗

MPEX AI Digital Twins

All magnetically confined plasma fusion power plant concepts (Tokamak, Spherical Tokamak, Stellarator, Mirror, ...) must exhaust the heat and plasma from the core confinement region to the material walls. The primary channel for this exhaust is through a plasma divertor which directs plasma along open magnetic field lines to a material target. The Material Plasma Exposure eXperiment (MPEX) illustrated in Figure 1, is a high-power, steady-state linear plasma device designed to produce the plasma material interaction (PMI) conditions of the divertor of future magnetic confinement fusion power plants: energy flux 20MW/m 2 , ion fluence 1031/m 2 , pulse duration 106 sec. These goals of plasma exposure in MPEX are well beyond those achieved in magnetic fusion experimental devices. Successfully achieving these high power steady state conditions for long pulses requires operational control of the heating and particle sources and the plasma flux to the walls and target. The MPEX AI Hot Spot Controller, proposed in this project, will help achieve the operational milestones of MPEX. The MPEX device will begin commissioning at the end of FY26. A smaller proto-MPEX was operated for 14,666 plasma discharges and will resume operation in September of 2025 as proto-MPEX-lite, with reduced capability, to test a new window for the Helicon plasma source. The proto-MPEX data has undergone surrogate modeling with machine learning methods (R. Archibald, 2022 IEEE International Conference on Big Data). This proto-MPEX data will be used to begin development of the AI digital twins described in this white paper. The scientific mission of MPEX is to qualify materials of different composition for use in the high energy and plasma flux conditions of a fusion power plant. The materials exposed in MPEX will in some cases be exposed to high neutron fluxes at other ORNL facilities to measure the changes to their PMI properties. The targets exposed in MPEX will be transported under vacuum to a Surface Analysis Station (SAS). The SAS will be equipped with the following diagnostics: Focused Ion Beam (FIB) for trench milling, 100-400 angstrom resolution scanning electron microscope (SEM), surface mapping x-ray spectrometer, high resolution camera, and a future upgrade to a laser induced breakdown spectroscopy quadruple mass spectrometer (LIBS-QMS). The MPEX experiments will generate diverse pre- and post-exposure measurement data of detailed material properties down to the crystal grain level in 3D for post-exposure assessment of PMI damage (e.g. cracking, melting, erosion and redeposition of the material). Physics models for the PMI, and how the material composition and manufacturing impact its performance under high energy plasma exposure, need to be validated with MPEX data to guide the selection of new candidate materials. Our vision for the MPEX AI Digital Twins project is to supply experimental and physics model simulation data to train Artificial Intelligence (AI) models for data processing, analysis, operational control, PMI and materials simulation to maximize the scientific output of the MPEX device. Ultimately, an AI digital twin of MPEX material assessment metrics for tested and synthetic material types with simulated PMI will be trained by the AI Modeling Teams on the experimental and physics simulation data submitted to the American Science Cloud by this project. A purely empirical search for the best material is inefficient given the finite number of samples that can be tested on MPEX. In order to expand the material properties database for training the MPEX Material Assessment AI Digital Twin, and to gain physics understanding of the PMI processes, physics models of the material properties and PMI processes are required. The physics simulations provide detailed simulation data, like impact angles for plasma ions, sputtering yields, transport of the ionized sputtered target material in the plasma, and redeposition locations. This simulation data expands the measurement data for deeper physics understanding. The experimental data is essential to validate the PMI and material structure simulation models. The validated models can then be used to generate new simulation data of MPEX material assessments for synthetic material compositions that have not been exposed in MPEX. These predictive simulations, plus the whole experimental dataset, will be used to train the MPEX Material Assessment AI Digital Twin allowing a rapid generative AI search for new materials with reduced PMI damage by interpolating the domain of the training set. These new optimum materials can be simulated with the physics codes and/or tested in MPEX. The ability of AI neural networks to interpolate multi-dimensional parameter spaces and generate virtual data is exploited for a more efficient search for optimum materials. The advent of the Transformational AI Models Consortium (TAIMC) is an opportunity to engage with state of the art private and public AI developers to achieve the goals of the AI digital twins and AI accelerated physics models proposed in this project. Our partners at ORNL from the Advance Scientific Computing Research (ASCR) organization will collaborate in accelerating the integrated plasma material interaction simulation framework. This simulation framework will provide a platform for generating simulation data across a range of physical fidelities, including hybrid methods that produce multi-fidelity results. This data will be leveraged for AI model development, both for generation of surrogates and the automation of simulation campaigns. A part of the research below will include collaborative efforts with the TAIMC to (i) adapt data storage approaches to ensure AI-readiness, (ii) provide a protypical exemplar to inform and exercise constructed workflows, and (iii) generate and share data, using the TAIMC unified AI data standard, for foundational models that will be trained from multiple sources across the DOE complex. We will also collaborate with the TAIMC, as well as the planned AI modeling teams, to develop approaches for reducing the cost of data generation. These include tailored multi-fidelity approaches as well as fine-tuning strategies to augment general, large-scale foundational models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗