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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 217 records · Page 12

Automated and High-Throughput Phase Separation Control for Supramolecular Polymer Blends Enabled by Machine Learning

Supramolecular polymer blends (SPBs) offer tunable morphologies that dictate their macroscopic properties, yet their rational design is limited by the absence of predictive structure−morphology models. Here, we introduce a data-driven highthroughput workflow that integrates modular polymer synthesis, robotic formulation, automated morphology characterization, and machine learning (ML) for accelerated SPB discovery. Using a plug-and-play synthetic strategy, 33 hydrogen-bonding endfunctional homopolymers were prepared and orthogonally combined to generate 260 SPBs in 1 day. A fully automated atomic force microscopy (AFM) pipeline enabled systematic imaging, producing 2340 morphology data sets with minimal human intervention. Domain spacings were extracted through complementary imageprocessing methods and used to train ML models. A support vector regression (SVR) model accurately predicted target phase-separation sizes (50, 100, and 150 nm), which were experimentally validated. This work demonstrates the power of coupling high-throughput experimentation with ML to accelerate morphology discovery and provides one of the first large-scale experimental data sets for supramolecular polymer systems.

ML-guided polymer design↗

Predictive turbulence-driven flux model of scrape-off layer widths across confinement regimes in tokamaks

Reliable scrape-off layer (SOL) profile decay lengths predictions are needed to design and operate future tokamaks. The present manuscript describes a new model based on turbulent transport that is able to predict SOL widths for both L-mode and H-mode plasmas. The model is based upon the sheared-spectral filament paradigm (Peret et al (WEST Team) 2022 Phys. Plasmas 29 072306), however, incorporating the effects of thermal transport in order to calculate the parallel heat fluxes. The effects of magnetic shear and ExB shear on the cross-field transport are crucial to explain the shorter SOL decay lengths found in H-mode. The model is validated against a database of thousands of DIII-D L-mode and H-mode SOL profiles. We also calculate SOL decay length predictions in terms of plasma and engineer control parameters, which are in agreement with the multi-machine empirical H-mode scaling (Eich et al (ASDEX Upgrade Team and JET EFDA Contributors) 2013 Nucl. Fusion 53 093031), however, with an additional device geometry dependence. ITER SOL width predictions by the model are 3 times higher than the empirical scaling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Event-Driven Modeling and Execution of Robotic Activities and Contingencies in the Europa Lander Mission Concept Using BPMN

TRACE (Traceable Robotic Activity Composer and Executive) is a tool designed to address the model-ing, verification, and execution of planned and con-tingent activities during robotic space missions. These activities can be modeled (i.e., planned) graph-ically in TRACE using the Business Process Model and Notation (BPMN) language. This standardized language is used to model a sequence of robotic ac-tivities tied together by logical constructs, events, and time. TRACE includes verification tools to en-sure feasibility before mission models are executed by TRACE’s executive, which is integrated into the autonomy subsystem via a connector. In this paper, we describe TRACE in detail as it would apply to a conceptual Europa Lander surface mission with planned excavation and sample collection activities, as well as, contingency activities when execution is off-nominal—all highlighting our novel use of BPMN as a lingua franca for the pipeline from mis-sion planning to autonomous execution.

Lim, Grace↗

Machine learning surrogate of physics-based building-stock simulator for end-use load forecasting

Building energy models are used to simulate heat and mass transfer and estimate end-use load in buildings. With the proliferation of solar photovoltaics on residential and commercial buildings, increasingly, buildings are expected to provide grid services, for which accurate and computationally efficient building energy simulations and end-use load prediction are imperative. Existing building energy simulation tools, however, have significant computational overhead that make them less practical in real-time deployment for optimization, design, uncertainty quantification and control in building energy management systems. Here this article presents a data-driven machine learning model based on light gradient boosting method (LightGBM) as a surrogate for a physics-based simulator for residential buildings to predict end-use load. The machine learning based surrogate model accounts for time-series related variables, seasonality and trend component of end-use load, and history of end-use load. The accuracy of the surrogate model is assessed on the prediction of the load profiles of 100 different houses in Cook County, Illinois, USA. The LightGBM surrogate model is shown to reduce the root-mean-squared error by 53% relative to a reference decision tree (DT) based model reported previously in the literature. Moreover, the model predicts the load spikes and high-ramp rate events throughout the year which are often the Achilles heel of other models in the literature. The machine learning based surrogate model is demonstrated to be computationally efficient, with a ten-fold reduction in the computational time compared to a physics-based building energy simulation, and suitable for uncertainty analysis and real-time control of building characteristics in response to uncertainty.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Analyses Made to Order: Using Transformation to Rapidly Configure a Multidisciplinary Environment

Aerospace problems are highly multidisciplinary. Four or more major disciplines are involved in analyzing any particular vehicle. Moreover, the choice of implementation technology of various subsystems can lead to a change of leading domain or reformation of the driving equations. An excellent example is the change of expertise required to consider aircraft built from composite or metallic structures, or those propelled by chemical or electrical thrusters. Another example is in the major reconfiguration of handling and stability equations with different control surface configuration (e.g., canards, t-tail v four-post tail). Combinatorial problems are also commonplace anytime that a major system is to be designed. If there are only 5 attributes of a design to consider with 4 different options, this is already 1024 options. Adding just 5 more dimensions to the study explodes the space to over one million. Even generous assumptions like the idea that only 10% of the combinations are physically feasible can only contain the problem for so long. To make matters worse, the simple number of combinations is only the beginning. Combining the issue of trade space size with the need to reformulate the design problem for many of the possibilities makes life exponentially more difficult. Advances in software modeling approaches have led to the development of model-driven architecture. This approach uses the transformation of models into inferred models (e.g. inferred execution traces from state machines) or the skeletons for code generation. When the emphasis on transformation is applied to aerospace, it becomes possible to exploit redundancy in the information specified in multiple domain models into a unified system model. F1urther, it becomes possible to overcome the combinatorial nature of specifying integrated system behavior by manually combining the equations governing a given component technology. Transformations from a system specification combined with a system-analysis mapping specification enable one-click combination of domain analyses. This is a flexibility that has been missing from many engineering codes, which often entangle design specification and physical examination much more than is required to conduct the analysis. This capability has been investigated and cultivated within the DARPA F6 program by a team of JPL and Phoenix Integration engineers building the Adapatable Systems Design and Analysis (ASDA) framework. By embracing system modeling with SysML and the Query-View-Transformation (QVT) language, the ASDA team has been able to build a flexible, easily reconfigurable framework for building up and solving large tradespaces. Examples of application and lessons learned in building the framework will be described in this paper. In addition, the motivation will be laid for various tool vendors to develop open model description standards while being able to maintain competitive advantage through proprietary algorithms and approaches. These standards will also be compared to the underpinnings of model-driven architecture and the OMG standards of the Meta-Object Facility (MOF), SysML, and QVT.

Cole, Bjorn↗

Targeting tissues via dynamic human systems modeling in generative design

Drug discovery is a complex, costly process with high failure rates. A successful drug should bind to a target, be deliverable to an intended site of activity, and promote a desired pharmacological effect without causing toxicity. Typically, these factors are evaluated in series over the course of a pipeline where the number of candidates is sequentially whittled down from a very large initial pool. One promise of AI-driven discovery is the opportunity to evaluate multiple facets of drug performance in parallel. However, despite ML-driven advancements, current models for pharmacological property prediction are exclusively trained to predict molecular properties, ignoring important, dynamic biodistribution and bioactivity effects. Here, we present our progress towards incorporating quantitative systems physiology models into an AI-enabled drug design and molecular generation pipeline. Within a genetic algorithm, we include human-relevant physiologically based pharmacokinetic (PBPK) models. These PBPK models leverage properties that are predicted by a fine-tuned molecular language model. Together, these models will aid in capturing the mapping between molecules and therapeutic outcomes that is necessary to accelerate the drug discovery process.

Fox, Zach↗

Development of a Discrepancy Checker for the Digital Twin in a Supervisory Control System for a Thermal Energy Delivery System

Defined as a virtual representation of a physical object, process, or service, and used to support real-world decision-making, a digital twin (DT) can be utilized to combine classical and novel frameworks in sensors, state predictions, and multi-input/multi-output systems, and to enable optimal autonomous operations. However, a DT’s usefulness largely depends on its ability to adequately mirror the state of its physical counterpart, and this adequacy should be reflected by the level of uncertainty in the underlying simulation models when estimating and predicting quantities of interest (QOIs). Moreover, simulation models in a DT may involve multiple fidelities of representations—ranging from physics-based models to data-driven ones—but classical uncertainty quantification (UQ) methods struggle to handle numerous uncertainty sources, nor are they designed for real-time applications. This work presents a UQ-based discrepancy checking and diagnosis tool for a DT-based supervisory control system applied to a thermal energy delivery system (TEDS) at Idaho National Laboratory. The discrepancy checker was developed using metadata from an automated DT development process, and these metadata included different combinations of physical model forms and model parameters, training data and hyperparameters for surrogate models, and design parameters for supervisory control systems. Next, correlations between the uncertainty results and the metadata were established and then applied to the DT operations. The discrepancy checker evaluates the discrepancies between model predictions from virtual and sensor measurements and backtraces them to the corresponding major sources of uncertainty. The discrepancy checker showed reasonable performance in detecting discrepancies and diagnosing sources of uncertainty in testing scenarios.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Dynamics of A Vibration Isolation System Including Inertia of the Human Body

Using an exercise device in a spacecraft is liable to transmit an unacceptable amount of vibration to that vehicle. This is commonly mitigated by a Vibration Isolation System (VIS), whose dynamics must be analyzed to confirm that the oscillatory forces on the spacecraft remain within allowed range, both from a structural and microgravity perspective (see, e.g., [1]). When modeling a VIS for countermeasures devices, one common approach is to record forces and moments applied on the floor while exercising, and then drive the VIS simulation by applying these recorded loads to the exercise platform part of the VIS mechanical model. This approach misses the fact that when exercising on a moving platform, the force and moment on it will differ from that on the stationary floor due to inertial effects involving the human body. For example, standing up on a platform as it gives under the subject’s feet reduces the foot force on it, and such inertial effects are especially complex for rotational motion. In principle, one could model both the motion of the human body and dynamics of the VIS mechanism in a single combined simulation, e.g., employing a tool such as the commonly used biomechanical simulation OpenSim. Here, the joints of the human body would be driven kinematically along prescribed exercise trajectories while the dynamics engine computed the response of the VIS degrees of freedom. However, mechanism designers and biomechanics experts have their own established tools, making it very desirable to have a way of decoupling the biomechanics from the VIS modeling, simulation, and analyses. We have derived a set of equations that rigorously accomplishes this goal, and have implemented them as an interface function that provides an alternative driving mechanism for an existing force-based VIS analysis simulation. When enabled, the simulated human/VIS system dynamics is now driven by this function, instead of the recorded force methodology described above. The function is designed to accept input from a data file containing the required time-stamped human motion and inertia terms corresponding to the specific exercise in question. This data file is generated by an OpenSim plugin written for that purpose. The existing VIS analytical simulation is developed using NASA’s Trick Simulation Environment [2], as well as its MBDyn multibody dynamics [3] package. The presentation will provide a detailed overview of the mathematical formulation, assumptions, plugin implementation, software interfaces, and results for a sample set of representative exercises. The results from this work aim to better inform VIS design efforts, as well as countermeasure device/protocol designs with respect to exercise type and frequency effects on vehicle structural and microgravity restrictions.

Countermeasures↗

Wind Tunnel Database Development using Modern Experiment Design and Multivariate Orthogonal Functions

A wind tunnel experiment for characterizing the aerodynamic and propulsion forces and moments acting on a research model airplane is described. The model airplane called the Free-flying Airplane for Sub-scale Experimental Research (FASER), is a modified off-the-shelf radio-controlled model airplane, with 7 ft wingspan, a tractor propeller driven by an electric motor, and aerobatic capability. FASER was tested in the NASA Langley 12-foot Low-Speed Wind Tunnel, using a combination of traditional sweeps and modern experiment design. Power level was included as an independent variable in the wind tunnel test, to allow characterization of power effects on aerodynamic forces and moments. A modeling technique that employs multivariate orthogonal functions was used to develop accurate analytic models for the aerodynamic and propulsion force and moment coefficient dependencies from the wind tunnel data. Efficient methods for generating orthogonal modeling functions, expanding the orthogonal modeling functions in terms of ordinary polynomial functions, and analytical orthogonal blocking were developed and discussed. The resulting models comprise a set of smooth, differentiable functions for the non-dimensional aerodynamic force and moment coefficients in terms of ordinary polynomials in the independent variables, suitable for nonlinear aircraft simulation.

Morelli, Eugene A.↗

Modeling Diurnal and Annual Ethylene Generation from Solar-Driven Electrochemical CO 2 Reduction Devices

Integrated solar fuels devices for CO 2 reduction (CO 2 R) are a promising technology class towards achieving net-negative carbon emissions. Designing integrated CO 2 R solar fuels devices requires careful co-design of electrochemical and photovoltaic components as well as consideration of the diurnal and seasonal effects of solar irradiance, temperature, and other meteorological factors expected for ‘on-sun’ deployment. Here, using a photovoltaic-electrochemical (PV-EC) platform, we developed a temperature and potential-dependent diurnal and annual model using experimental CO 2 R performance of Cu-based electrocatalysts, local meteorological data from the National Solar Radiation Database (NSRD), and modeled performance of commercial c-Si PVs. We simulated diurnal product outputs with and without the effects of ambient temperature to determine gaseous product temperature sensitivity. From these outputs, we observed seasonal variation in gaseous product generation, with up to two-fold increases in ethylene productivity between the Winter and Summer, analyzed the consequences of dynamic cloud coverage, and identified periods where device cooling/heating mechanisms could be implemented to maximize ethylene generation. Finally, we modeled the annual ethylene generation for a scaled 1 MW solar farm at three different locations (Beijing, CN; Sydney, AUS; Barstow, CA) to determine the consequences of local meteorological climates on PV-EC CO 2 R product output, recording a maximum ethylene output of 18.5 tonne/yr at Barstow. Overall, this model presents a critical tool for streamlining the translation of experimental solar-driven electrochemical research to real-world implementation.

Yap, Kyra M. K.↗

Structure Sensitive Reaction Kinetics of Chiral Molecules on Intrinsically Chiral Surfaces

Enantiospecific heterogeneous catalysis utilizes chiral surfaces to resolve enantiomers via structure sensitive surface chemistry. The catalyst design challenge is the identification of chiral surface structures that maximize enantiospecificity. Herein, we develop data driven models for the enantiospecificity of tartaric acid reactions on chiral Cu(hkl) R&S surfaces. Measurements of enantiospecific rate constants were obtained by using curved Cu(hkl) R&S surfaces that enable kinetic measurements on hundreds of chiral surface orientations. One model uses feature vectors derived from generalized coordination numbers to capture the local structure around Cu atoms exposed by the Cu(hkl) R&S surfaces. The second model introduces the use of chiral cubic harmonic functions to capture the symmetry constraints of the face-centered cubic Cu structure. The model using 58 generalized coordination numbers has a fitting error similar to that of the model using only 5 cubic harmonic functions. The two models predict maxima in the enantiospecificity on surfaces with very similar surface orientations. The models developed in this work are applicable for any enantiospecific reaction happening on any chiral material with a cubic lattice structure, opening the way to understanding the surface structure sensitivity of the enantiospecific reaction kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Towards accurate prediction of configurational disorder properties in materials using graph neural networks

Abstract The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous cluster expansion methods are not applicable to configurationally-complex material systems, including those with atomic distortions and long-range orders. In this work, we propose to leverage the versatile expressive capabilities of graph neural networks (GNNs) for efficient evaluations of configurational energies and present a workflow combining attention-based GNNs and Monte Carlo simulations to calculate the disorder properties. Using the dataset of face-centered tetragonal gold copper without and with local atomic distortions as an example, we demonstrate that the proposed data-driven framework enables the prediction of phase transition temperatures close to experimental values. We also elucidate that the variance of the energy deviations among configurations controls the prediction accuracy of disorder properties and can be used as the target loss function when training and selecting the GNN models. The work serves as a fundamental step toward a data-driven paradigm for the accelerated design of configurationally-complex functional material systems.

Chemistry↗

MeV-scale performance of water-based and pure liquid scintillator detectors

This paper presents studies of the performance of water-based liquid scintillators (WbLS) in both 1-kt and 50-kt detectors. In this work, performance is evaluated in comparison to both pure water Cherenkov detectors and a nominal model for pure scintillator detectors. Performance metrics include energy, vertex, and angular resolution, along with a metric for the ability to separate the Cherenkov from the scintillation signal as being representative of various particle identification capabilities that depend on the Cherenkov/scintillation ratio. We also modify the time profile of scintillation light to study the same performance metrics as a function of rise and decay time. We go on to interpret these results in terms of their impact on certain physics goals, such as solar neutrinos and the search for Majorana neutrinos. This work supports and validates previous results, and the assumptions made therein, and serves as a significant stepping stone to complete detector design studies by using a more detailed detector model and full reconstruction, with a primarily data-driven optical model, and fewer model assumptions. With this model, a high-coverage 50-kt detector achieves better than 10 (1)% precision on the flux of neutrinos from the Carbon-Nitrogen-Oxygen cycle with a water-based liquid scintillator (pure LS) target in five years of data taking. A 1-kt LS detector, with a conservative 50% fiducial volume of 0.5 kt, can achieve better than 5% detection. A liquid scintillator detector has sensitivity into the normal hierarchy region for Majorana neutrinos with half-life sensitivity of $T^{0νββ}_{1/2}$ > 1.4 × 10 28 years at 90% C.L. for 10 years of data taking with a Te-loaded target.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Agent-Based Simulation Model for Analyzing Multimodal Transportation of CO2 for CCUS

The overarching goal of this work is to determine how the United States can avoid being constrained by transportation limitations as the CCUS process evolves to a full gigaton-level system. The model is data-driven, open to CO2 supply and demand points defined as input data, and designed to allow for transportation on waterways, rail, or pipeline.

Clark, RobinJ↗

Control of Vibration Systems with Mechanical Motion Rectifier and their Applications to Vehicle Suspension and Ocean Energy Harvester

Vibration control is a large branch in control research, because all moving systems may induce desired or undesired vibration. Due to the limitation of passive system’s adaptability and changing excitation input, vibration control brings the solution to change system dynamic with desired behavior to fulfill control targets. According to preference, vibration control can be separated into two categories: vibration reduction and vibration amplification. Lots of research papers only examine one aspect in vibration control. The thesis investigates the control development for both control targets with two different control applications: vehicle suspension and ocean wave energy converter. It develops control methods for both systems with simplified modeling setup, then followed by the application of a novel mechanical motion rectifier (MMR) gearbox that uses mechanical one-way clutches in both systems. The flow is from the control for common system to the control design for a specifically designed system. In the thesis, active (model predictive control: MPC), semi-active (Skyhook, skyhook-power driven damper: SHPDD, hybrid model predictive control: HMPC), and passive control (Latching Control) methods are developed for different applications or control performance comparison on single system. The thesis also studies about new type of system with switching mechanism, in which other papers do not talk too much and possible control research direction to deal with such complicated system in vibration control. The state-space modeling for both systems are provided in the thesis with detailed model of the MMR gearbox. From the simulation, it can be shown that in the vehicle suspension application, the controlled MMR gearbox can be effective in improving vehicle ride comfort by 29.2% compared to that of the traditional hydraulic suspension. In the ocean wave energy converter, the controlled MMR WEC with simple latching control can improve the power generation by 57% compared to the passive MMR WEC. Besides, the passive MMR WEC also shows its advantage on the passive direct drive WEC in power generation improvement. From the control development flow for the MMR system, the limitation of the MMR gearbox is also identified, which introduces the future work in developing active-MMR gearbox by using an electromagnetic clutch. Some possible control development directions on the active-MMR is also mentioned at the end of the thesis to provide reference for future works.

16 TIDAL AND WAVE POWER↗

Suppression of Cavity-Driven Flow Separation in a Simulated Mixed Compression Inlet

A test facility designed to simulate a bifurcated subsonic diffuser operating within a mixed compression inlet is described. The subsonic diffuser in this facility modeled a bypass cavity feature often used in mixed compression inlets for engine flow matching and normal shock control. A bypass cavity-driven flow separation was seen to occur in the subsonic diffuser without applied flow control. Flow control in the form of vortex generators and/or a partitioned bypass cavity cover plate were used to eliminate this flow separation, providing a 2% increase in area-averaged total pressure recovery, and a 70% reduction in circumferential distortion intensity.

Wendt, Bruce J.↗

A Model-Driven Visualization Tool for Use with Model-Based Systems Engineering Projects

Model-Based Systems Engineering (MBSE) promotes increased consistency between a system's design and its design documentation through the use of an object-oriented system model. The creation of this system model facilitates data presentation by providing a mechanism from which information can be extracted by automated manipulation of model content. Existing MBSE tools enable model creation, but are often too complex for the unfamiliar model viewer to easily use. These tools do not yet provide many opportunities for easing into the development and use of a system model when system design documentation already exists. This study creates a Systems Modeling Language (SysML) Document Traceability Framework (SDTF) for integrating design documentation with a system model, and develops an Interactive Visualization Engine for SysML Tools (InVEST), that exports consistent, clear, and concise views of SysML model data. These exported views are each meaningful to a variety of project stakeholders with differing subjects of concern and depth of technical involvement. InVEST allows a model user to generate multiple views and reports from a MBSE model, including wiki pages and interactive visualizations of data. System data can also be filtered to present only the information relevant to the particular stakeholder, resulting in a view that is both consistent with the larger system model and other model views. Viewing the relationships between system artifacts and documentation, and filtering through data to see specialized views improves the value of the system as a whole, as data becomes information

relational databases↗

Evaluation of Tritium Behavior in Forest Vegetation for the Purpose of Determining Appropriate Non-Zero Deposition Velocities for Tritium Oxide

Modeling and field measurements have been conducted between 2019 and 2021 to assess the practicality of using a non-zero deposition velocity for safety basis estimates of tritium oxide fate and transport modeling. A model was developed which used a complex deposition algorithm designed to assess how tritium oxide would mix based on the turbulent motions and wind speed effects that the forest canopy has on the atmosphere. The model was driven based on measurements of wind and turbulence taken from the Aiken AmeriFlux Tower which measures these properties at five levels located within and just above the forest. The model was then validated against a series of field experiments which were designed to test the model predictions and estimate the deposition velocity occurring over the forest environment at the Savannah River Site. The field releases used deuterium oxide as a surrogate for tritium oxide and was released as a fine mist which rapidly evaporated, creating a gaseous tracer in the atmosphere. Using air samplers, the elevations in deuterium concentration in the air relative to background measurements was assessed and then modeled. Generally, the numerical model tended to underpredict the amount of deuterium being mixed from above the canopy to the forest floor, indicating that the predictions it provides are still conservative relative to what was measured during the field experiments. Across a suite of modeling runs, the 95 th and 99 th percentile deposition velocities were estimated to be 1.2 and 0.7 cm s -1 , respectively. Estimated deposition velocities in the 2021 field experiments, which specifically assessed a release above the forest canopy and its mixing to the surface, predicted deposition velocities ranging from 1.75 to 6.61 cm s -1 . While these field releases do not cover all possible meteorological conditions, it seems appropriate to use a non-zero deposition velocity when performing safety-basis modeling of tritium oxide. The recommendation presented in this report is to use 1.0 cm s -1 . This is between the 95 th and 99 th percentile value estimated from the modeling study, suggesting it should be appropriate for the majority of release scenarios given the model’s apparent conservatism relative to field measurements.

54 ENVIRONMENTAL SCIENCES↗