Search NASA⌕ Search

SEARCH · Search NASA

Results for “multi-modal”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Kinematic Sensors Evaluation for Spaceflight Exercise Data Collections

INTRODUCTION: On the International Space Station (ISS), exercise feedback from astronauts is very important to diagnose and mitigate any form-related injuries and ensure efficacious exercise prescriptions and systems. Going forward, exploration exercise efforts seek to gain further quantitative data of human and system performance. Currently, methods of collecting in-flight exercise data on the ISS are limited to marker-based motion capture (MoCap) where astronauts must wear reflective markers over their clothes and specialized cameras are used. The main objective of this work was to investigate the following alternative tracking options: markerless video-based MoCap and inertial measurement units (IMUs). These were compared against traditional marker-based MoCap to evaluate kinematic accuracy and inform feasible methods for future exercise data collections on the ISS, especially in support of future Vibration Isolation and Stabilization (VIS) system development. METHODS: Three test subjects performed a variety of flight-like resistance and aerobic exercises using the Miniature Exercise Device (MED-2), Concept-2 rowing ergometer, barbell mockup, bench (e.g., for bench press, hip thruster, and cycling), and a custom structure for dips. These were intended also to represent exercises which could be performed on the multi-modality European Enhanced Exploration Exercise Device (E4D) [1]. The marker-based MoCap data, collected through a 16-camera OptiTrack MoCap system, was regarded as the gold standard to compare the data against. Passive markers were affixed to each subject according to a modified full body Plug-in Gait marker set [2] with 46 total markers. The markerless MoCap data was collected using two GoPro Hero7 cameras and one GoPro Hero11 camera. For the IMU data, a full body set of 17 Xsens DOTs were placed on the subject: 10 upper body and 7 lower body IMUs. Biomechanical modeling and evaluation was conducted through OpenSim [3] (MoCap), OpenSense [4] (IMU), OpenCap [5] (markerless), ENABLE [6] (markerless), and other modeling software. Secondary objectives included comparing the volume of equipment, reducing mass and crew set-up time. RESULTS AND DISCUSSION: While there were issues with initial processing for the IMUs and markerless MoCap, the results aided in the understanding of each sensor, developing end-to-end processes, and identifying future needs. Some observed concerns with the markerless MoCap approaches included being cognizant of a cluttered background, number of people in field of view, camera number and placement. Some challenges with the IMUs included possible sliding, early deactivation possibly due to exercise pose, and large quantity sensor synchronization. Overall, the markerless MoCap option may be the preferred method of data collection and processing as it provides a solution for certain IMU shortcomings and may be least in equipment volume, upmass, and crew setup time. CONCLUSIONS: While this work was mainly focused on ISS data collection, these sensor data along with continued evaluation and development efforts will help to establish best methods for exercise data collection on Gateway, for other Artemis missions, and beyond. Details on the latest end-to-end processing of the data and results will be presented, along with lessons learned and recommended sensor selection and methods.

S Faragalla↗
NASA NTRSDate not supplied

Comparison of OVERFLOW Computational and Experimental Results for a Blunt Mars Entry Vehicle Concept during Supersonic Retropropulsion

Simulations of unsteady supersonic retropropulsion (SRP) flow over a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) blunt-body vehicle were performed using the OVERFLOW Computational Fluid Dynamics (CFD) solver. High-fidelity flow solver techniques, including Detached Eddy Simulation (DES) turbulence modeling and Adaptive Mesh Refinement (AMR), were employed to obtain improved realism in CFD predictions. Simulation conditions and geometry configurations were designed to match specific runs in the Descent System Study (DSS) wind tunnel testing (WTT) campaign. The accuracy of each simulation is assessed by direct comparison to experimental data. Comparisons of computational predictions of the SRP flowfield and bow shock shape to experimental schlieren imaging show reasonable prediction of mean shock shape, with approximately 10% similarity in shock standoff distance for selected conditions, as well as similarity in local, time-varying fluctuations of the shock-plume interaction. Comparisons of discrete measurements of surface pressure coefficient (Cp) indicate CFD accuracy within approximately 10% of the experiment across the majority of the model heatshield, with larger variations at some of the heatshield edge locations with stronger flow unsteadiness. Simulated unsteadiness of these chaotic flows, which were highly dynamic and multi-modal, was shown to be within 20-40% of experimentally-measured pressure standard deviation (SD) for the majority of the sampled locations.

Supersonic Retropropulsion↗
NASA NTRSDate not supplied

Exploration Exercise System (EES) Development

Exploration class missions will be required to have an exercise device that is lightweight, has a small footprint, and is capable of providing enough physical stimulus and exercise variability to be an effective countermeasure against muscle and bone loss that results from the microgravity environment. Exploration exercise device prototypes should be evaluated on the ground and in-orbit for feasibility of use in microgravity for long and short duration exploration missions and efficacy of the device to maintain multi-system health and performance. The European Enhanced Exploration Exercise Device (E4D) was selected as the exploration prototype device to be evaluated on ISS for efficacy and feasibility of use as a single multi-modality device for the exercise system for exploration missions. This effort supports the continued development, testing, and verification of E4D hardware and software, internal NASA integration (Human Health and Performance, ISS Vehicle Office, Engineering, and Flight Operations), and external integration across NASA, ESA, and the Danish Aerospace Company (DAC). Providing a feasibility and acceptability assessment from a physiological efficacy and hardware durability standpoint are critical for informing use and risk associated with use on exploration missions. Clearly defined objectives from end users, stakeholders, and Subject Matter Experts (SMEs) will be tested by crewmembers during acute use sessions and long duration use of the exercise device while on ISS. This effort will include a flight study where crewmembers will be asked to exercise using only the E4D during the duration of their mission and participate in a battery of physiological testing to evaluate the efficacy. Hardware is scheduled to launch in FY25 followed by 2 years of operational use after activation and checkout. A final recommendation will be provided to the Artemis program on acceptability of the device for exploration missions. The E4D needs a vibration isolation stabilization (VIS) system that serves as a platform for the exercise hardware to protect the vehicle from loads imparted during exercise. Exploration forward VIS systems will need to protect the vehicle and provide sufficient stabilization for the exerciser during performance of all critical exercises. These enabling capabilities need to be achieved within exploration vehicle power, thermal, mass, and volume limitations.

Kent Lawrence Kalogera↗
NASA NTRSDate not supplied

Volatiles Investigating Polar Exploration Rover

The Volatiles Investigating Polar Exploration Rover (VIPER) will land in the southern polar region of the Moon and spend approximately 100-days prospecting for water ice. The information returned by VIPER will help determine how we can harvest the Moon's resources for future human space exploration. This information will also provide insight into the distribution and origin of water and other volatiles across the solar system. In this short talk, I will provide a brief overview of the VIPER mission, discuss some of the unique design features of the VIPER rover, and summarize VIPER's multi-modal operations approach.

lunar robotics↗
NASA NTRSDate not supplied

Comparison of OVERFLOW Computational and Experimental Results for a Blunt Mars Entry Vehicle Concept during Supersonic Retropropulsion

Simulations of unsteady supersonic retropropulsion (SRP) flow over a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) blunt-body vehicle were performed using the OVERFLOW Computational Fluid Dynamics (CFD) solver. High-fidelity flow solver techniques, including Detached Eddy Simulation (DES) turbulence modeling and Adaptive Mesh Refinement (AMR), were employed to obtain improved realism in CFD predictions. Simulation conditions and geometry configurations were designed to match specific runs in the Descent System Study (DSS) wind tunnel testing (WTT) campaign. The accuracy of each simulation is assessed by direct comparison to experimental data. Comparisons of computational predictions of the SRP flowfield and bow shock shape to experimental schlieren imaging show reasonable prediction of mean shock shape, with approximately 10% similarity in shock standoff distance for selected conditions, as well as similarity in local, time-varying fluctuations of the shock-plume interaction. Comparisons of discrete measurements of surface pressure coefficient (Cp) indicate CFD accuracy within approximately 10% of the experiment across the majority of the model heatshield, with larger variations at some of the heatshield edge locations with stronger flow unsteadiness. Simulated unsteadiness of these chaotic flows, which were highly dynamic and multi-modal, was shown to be within 20-40% of experimentally-measured pressure standard deviation (SD) for the majority of the sampled locations.

Supersonic Retropropulsion↗
NASA NTRS2024

Enhancing Metal Additive Manufacturing Training with the Advanced Vision Language Model: A Pathway to Immersive Augmented Reality Training for Non-Experts

This paper introduces an innovative training system for the Renishaw AM400 metal printer, leveraging the synergy of the advanced Vision Language Model (VLM) with Augmented Reality (AR) within the Digital Twins (DT) framework. Aimed at overcoming the limitations of conventional training methods in metal additive manufacturing (AM), our system integrates AR to provide an immersive learning environment, enhancing the real-world experience with interactive digital overlays. The core of the system lies in its use of VLM, which, pre-trained on diverse datasets, excels in processing multi-modal data, thereby offering nuanced and contextually relevant guidance for trainees. Key experiments demonstrate the system’s effectiveness, particularly highlighting the usage of VLM as an Artificial Intelligence (AI) agent to integrate external tools like YOLO-v7 for valve state classification and CRAFT for control panel text recognition. This approach significantly improves recognition accuracy, operational understanding, and human–machine interaction, especially for non-expert users, making complex metal AM operations more accessible. The research not only showcases the potential of AR and VLM in industrial training but also sets a new standard for smart manufacturing practices, indicating broader applications in various industrial domains.

Metal additive manufacturing↗
NASA NTRSDate not supplied

Developing Concepts of Operations Using Multi-Step Tool Techniques With Large Language Models

The National Aeronautics and Space Administration (NASA) Air Mobility Pathfinders (AMP) project is developing and evaluating concepts of operations (ConOps) for safe, secure, and scalable Urban Air Mobility (UAM) operations. The AMP project’s Operational Concepts, Architecture, and Requirements Integration (OCARI) Team is using a Model Based System Engineering (MBSE) approach for integration, interoperability, and traceability of Advanced Air Mobility (AAM) ecosystems centered around urban air taxi services. The team’s goal is to define structures and behaviors needed for system feasibility, readiness, and interoperability, establish a UAM knowledge base, and trace and validate assumptions and requirements relevant to AAM. NASA Langley Research Center (LaRC) is spearheading an innovative digital engineering approach to integrate, communicate, and facilitate the research of multi-modal transportation systems. The Knowledge-based Digital Platform (KbDP) is a concept being developed that ties the workflows of Project Managers (PM), Principal Investigators (PI), and System Engineers together across organizational boundaries. It does so through the management of an information database defined by mathematical, data science, and system engineering principles. Machine Learning (ML) algorithms play a key role in this concept by extracting meaningful knowledge from relational and graph databases, document repositories, and system artifacts, which the human user leverages to greatly improve the efficiency and effectiveness of their research. Recent advancements in the field of Large Language Models (LLMs), specifically models trained for tool use, such as Command-R , now allow for the reliable implementation of single-step and multi-step tool-centric systems. These techniques provide the LLM with a set of tools, in our case Python functions, that can be called on to answer a much wider range of questions compared to LLMs implemented using a traditional single-source or Retrieval Augmented Generation (RAG) approach. Through this method, the LLM can pull information from multiple data sources, such as relational or graph databases, document repositories, application programming interfaces (APIs), and SysML artifacts depending on the user’s question. The LLM can also output the information in a variety of different formats, using output generation tools, such as CSV, UML, or SysML artifacts. Additionally, tools can be assigned roles and can work together to provide answers to queries in an “agent” like approach, similar to that implemented by Microsoft’s AutoGen framework where different agents can converse with each other to accomplish tasks. Previously, our team developed a chatbot system with “agent like” functionality in the form of different “modes” the user could select from a user interface (UI), this architecture can be seen on the left in figure 1. Three different modes were implemented, the first mode allowed the LLM to utilize the structures and algorithms within a graph database to trace UAM requirements. The second mode gave the LLM access to a vector search capable of providing relevant information from thousands of document pages related to UAM ConOps and requirements. The third mode served as a general assistant where users could enter open-ended questions and custom prompts to utilize the LLM for different use-cases. This system improved the process surrounding generating and analyzing information related to UAM requirements, however, the implementation provided a clunky user experience. Users were required to know what mode to select within the UI in advance before entering their question to the selected tool. Moreover, the different tools were isolated from each other, they lacked bidirectional links that would allow for tools to collaborate to generate better responses. Our team is working on a new architecture, seen on the right in the below figure, with the goal to address many of the UX shortcomings of our original system while improving the accuracy and depth of responses from the LLM. This new system will automatically select the appropriate tool to use based off the user’s question. Each tool will be capable of calling on any of the other tools available to the LLM, resulting in a collaborative pipeline where tools can pass data between other tools until enough data is received to generate an answer to the user’s question. Using a locally deployed, open-source, LLM, the NASA OCARI team, in collaboration with Collins Aerospace, will implement a prototype application that will bridge knowledge across multiple sources to assist System Engineers (SEs) with requirements discovery and tracing, research question and use case identification, and assumption validation. Such a system will also allow SEs to more easily, and intuitively, explore the AAM ecosystem, ultimately improving the efficiency and effectiveness of the SE's research and decision-making processes surrounding ConOps development and validation. In this session, our team will provide a video demonstration of our new prototype architecture in action. We will also present an overview of our prototype system architecture and talk about its advantages over traditional LLM deployments along with how those advantages can provide additional value to the field of System Engineering.

systems engineering↗
DOE OSTI2025

Elucidating the corrosion mechanism of Ni-based superalloys in the presence of uranium-containing chloride molten salt

The United States Department of Energy (DOE) is committed to the advancement of nuclear reactor technology through initiatives such as the Advanced Reactor Development Program (ARDP), in an effort to diversify the United States energy portfolio towards more sustainable energy options. The ARDP includes demonstration by industry partners of molten chloride fast reactors (MCFRs). Construction of MCFRs requires qualified nuclear structural materials. Unfortunately, there are no current materials that are fully qualified by the Nuclear Regulatory Commission for the construction of molten salt reactors, including MCFRs. Adapting current structural material qualifications requires expansion of our current knowledgebase on the property-performance relationships regarding corrosion performance. In this investigation, we assess microstructural changes in a Ni-based superalloy after exposure to a UCl3¬-containing chloride salt eutectic mixture through a correlated multi-modal approach combining several advanced characterization techniques, including scanning electron microscopy/focused ion beam (SEM/FIB) and transmission electron microscopy (TEM). SEM/FIB analysis will illustrate changes in elemental composition, microstructure, and isotopic information acquired from energy x-ray dispersive spectroscopy (EDS), electron backscatter diffraction (EBSD), and secondary ion mass spectroscopy (SIMS), respectively. This information will then aid in identifying localized regions to elucidate the corrosion mechanism with TEM through a combination of electron diffraction, electron energy loss spectroscopy (EELS), and additional EDS. The findings from this investigation will further expand our assessment of the corrosion performance of structural materials in molten salt chloride systems, aiding to developing fully qualified materials for construction of MCFRs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidating the corrosion mechanism of commercial Ni-based Superalloys in UCl3 containing-chloride Molten Salt Systems

Molten salt reactors (MSRs) have gained renewed interest, providing several advantages over their predecessors, including the capability to consume spent fuels, enhancing the environmental sustainability of the uranium fuel cycle. For example, molten chloride fast reactors (MCFRs) can reach criticality with molten chloride spent fuel containing high concentrations of impurities, such as actinide products like uranium chloride (UCl3). However, the redox potential of chloride molten salt fuels may change in the presence of these impurities, dictating their corrosivity and in turn the corrosion performance of structural components, such as those constructed from nickel (Ni)-based alloys. The purpose of this investigation is to assess the extent of corrosion of Ni-based alloy, Inconel 617, when exposed to UCl3-LiCl-KCl eutectic salt. Inconel 617 one of only six structural materials that are fully qualified by the American Society for Mechanical Engineers (ASME) Boiler and Pressure Vessel Code for high-temperature nuclear reactor components, making it a technologically mature material to consider for constructing MCFRs. Inconel 617 specimens were submerged in a static LiCl-KCl-UCl3 eutectic salt mixture heated at 700 C for 1000 h under an inert atmosphere. Upon completion, the extent of corrosion was analyzed through a multi-modal characterization approach spanning the engineering to nanoscale, employing computed tomography, focused-ion beam, and transmission electron microscopy techniques. Results from this investigation will enhance our understanding of property-to-performance relationships of candidate structural materials for MSRs with respect to corrosion resistance and interactions between the salt and alloy interface.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hiding-in-Plain-Sight (HiPS) Attack on CLIP for Targetted Object Removal from Images

Machine learning models are known to be vulnerable to adversarial attacks, but prior works have mostly focused on single-modalities. With the rise of large multi-modal models (LMMs) like CLIP, which combine vision and language capabilities, new vulnerabilities have emerged. However, these multimodal targeted attacks aim to completely change the model's output to what the adversary wants. In many realistic scenarios, an adversary might seek to make only subtle modifications to the output, so that the changes go unnoticed by downstream models or even by humans. We introduce Hiding-in-Plain-Sight (HiPS) attacks, a novel class of adversarial attacks that subtly modifies model predictions by selectively concealing target object(s), as if the target object was absent from the scene. We propose two HiPS attack variants, HiPS-cls and HiPS-cap, and demonstrate their effectiveness in transferring to downstream image captioning models, such as CLIP-Cap, for targeted object removal from image captions.

Daw, Arka [ORNL] (ORCID:0009000633191271)↗
DOE OSTI2025

Characterization of the degradation of gamma-irradiated elastomers using Raman spectroscopy

This report presents key findings from Raman spectroscopic analysis of gamma-irradiated rubber samples extracted from a laminated lead-damped rubber (LDR) seismic isolation device. The samples were exposed to gamma radiation from a 60Co source in a Foss Therapy Services gamma irradiator, reaching absorbed doses up to 1600 kGy. A distinct threshold near 400 kGy was identified, beyond which significant spectral changes were observed. Two Raman peaks - at approximately 425 cm-1 and 2440 cm-1 - were tracked as a function of dose using Gaussian fitting. The 425 cm-1 peak, attributed to sulfur–sulfur (S–S) bond stretching (resulting from vulcanization of the rubber), exhibited a dose-dependent upshift, indicating radiation-induced crosslinking within the sulfur-based polymer network. Conversely, the 2440 cm-1 peak, likely associated with vibrational modes of additives or impurities, showed a downward shift with increasing dose, suggesting chain scission and degradation of non-rubber constituents. These results provide first-of-a-kind insights into the microstructural evolution of elastomers under high-dose gamma irradiation and establish a preliminary dose threshold for significant degradation. Future work will incorporate multi-modal characterization—including Fourier Transform Infrared (FTIR) spectroscopy, scanning electrom microscopy (SEM) of the rubber surface morphology, thermogravimetric analysis (TGA) to determine changes in thermal stability, and mechanical testing—to correlate molecular-level changes with macroscopic performance of these elastomers as damping media in seismic isolation devices. These findings are expected to provide regulatory guidance and design criteria for qualifying low-damping rubber seismic isolators in advanced nuclear reactor applications.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Elucidating the corrosion mechanism of commercial Ni-based superalloys in UCl3 containing-chloride molten salt systems

Elucidating the role of UCl3 in the corrosion mechanism of Ni-based superalloys exposed to chloride molten salts Trishelle Copeland-Johnson1, Michael Woods1, Ruchi Gakhar1, Daniel J. Murray1, Guoping Cao1, Lingfeng He1 1Idaho National Laboratory, Idaho Falls, ID, United States The United States Department of Energy (DOE) aims to diversify the domestic energy portfolio towards more sustainable options, including implementation of molten salt reactor (MSR) technology. Chloride molten salts have been investigated as an appropriate MSR coolant and fuel because their relatively inexpensive, abundant, and exhibit favorable thermophysical properties. However, the corrosivity of chloride molten salts have not been extensively studied, especially with the inclusion of actinide products, such as UCl3. Accordingly, the development of nuclear structural materials with excellent corrosion performance is critical to the successful implementation of MSRs, particularly from a mechanistic perspective. In this investigation, we attempt to elucidate the interfacial corrosion mechanism between Ni-based structural materials, such as Inconel 617, and UCl3-containing salt systems through a multi-modal advanced characterization approach, including electron microscopy techniques. The findings from this investigation will expand the knowledgebase of chloride molten salt corrosion of MSR structural materials for strategic property-to-performance design.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

LAF-Net: A Deep Residual and Cross-Attention Framework for Day-Ahead Load Forecasting: Preprint

Accurate day-ahead load forecasting is essential for reliable power system operations and market efficiency. System operators such as the Midcontinent Independent System Operator (MISO) rely on forecasts from multiple vendors, yet combining them effectively remains a persistent challenge due to vendor-specific biases. This paper presents a novel LSTM-Attention Fusion Network with Error Representation (LAF-Net) that enhances day-ahead hourly load forecasting through deep residual learning and multi-modal cross-attention. The proposed model builds a historical error memory from past vendor performance and dynamically queries it with future hour context to generate adaptive, hour-specific trust weights for each vendor. A bounded residual correction further refines forecasts by mitigating systematic and temporally localized errors. Tested on real MISO LBA data with multi-vendor forecasts, LAF-Net consistently outperforms the best vendor baseline across all 38 LBAs, achieving more than a 40% reduction in system-level mean absolute error (MAE) during peak load hours relative to the best vendor baseline.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Entropy-defect synergy for dual luminescence mechanism in spinel: Time-resolved anti-counterfeiting and fingerprint visualization

Multimodal luminescent materials, while promising for anti-counterfeiting, often lack dynamic time-dependent responses and controllable spatial distribution, limiting their encryption capabilities in the spatiotemporal dimension. Here, this work presents a coordinated control strategy based on entropy and defect engineering, and uses a backpropagation (BP) neural network for material screening to successfully prepare spinel Mg 0.8 (Fe 0.04 Co 0.04 Ni 0.04 Cu 0.04 Zn 0.04 )Cr 2 O 4 (MgA 5 CO) phosphors with time-dependent dynamic luminescence behavior. This phosphor simultaneously activated the d-d transition luminescence (∼618 nm) derived from Co 2+ /Cr 3+ and the defect luminescence (∼398 nm) related to zinc vacancies (V Zn ) in a single-phase solid solution. The phosphor exhibits a time-dependent color evolution from pink to purple under fixed-wavelength excitation, due to the different excited-state dynamics and decay lifetimes associated with the d-d transition and defect luminescence. Structural characterization and spectral analysis confirmed the existence of V Zn and its significant role in defect luminescence process. The fluorescent and dynamic luminescent properties of entropy-based spinel oxide enable its use in advanced anti-counterfeiting applications like fingerprint recognition and color-changing dedicated anti-counterfeiting mark, showing promise in high-end and time-dynamic anti-counterfeiting fields. This research not only developed a new type of fluorescent dynamic anti-counterfeiting material, but also provided a new idea for constructing advanced optical functional materials with multiple luminescence mechanisms.

Defect project↗
DOE OSTI2026

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗