Search NASA⌕ Search

SEARCH · Search NASA

Results for “Model development”

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 667 records · Page 37

The Melting Behavior of Hydrogen Direct Reduced Iron in Molten Steel and Slag: An Integrated Computational and Experimental Study

Direct reduced iron (DRI) and hot briquetted iron (HBI) are essential feedstocks for tramp element control in the electric arc furnace (EAF). Due to greenhouse gas (GHG) concerns related to CO2 emissions, hydrogen as a substitute for natural gas and a reductant in DRI production is being widely explored to reduce GHG emissions in ironmaking. This study examines the melting behavior of hydrogen DRI (H-DRI) pellets in the EAF containing low-carbon (0.1 wt.%) molten steel and molten slag. A computational heat transfer model was developed to predict the melting behavior of H-DRI pellets. To validate the model, a set of experimental laboratory simulations was conducted by immersing H-DRI in a molten steel bath and slag. The temperature history at the center of the pellet during melting and the shell thickness at different melting stages were utilized to validate the model. The simulation results agree with the experimental measurements of steel balls and H-DRI in different metallic molten steel and slag baths.

Materials Science↗

Continuum Correlations from CFD-DEM Modeling of Conduction Heat Transfer in Granular Flows

Heat transfer between a surface and flowing particles is analyzed to improve the accuracy of continuum models for wall-to-bed heat transfer in a fluidized bed. Discrete element modeling (DEM) is used to model a fluidized bed heat exchanger where heat enters the system through a heated wall. The DEM heat transfer predictions are validated against published experimental work (Brewster et al., 2024) with less than 15% error. In previous work by Morris et al. (2015), a continuum model was developed using data from high-fidelity DEM simulations of chute flows. In the current study, the continuum model is extended and validated for fluidized beds. The sensitivity of the continuum heat transfer model parameters, which was not quantified in previous studies, is also investigated. It is observed that for a given particle with specific properties, e.g. the particle size, roughness, and conduction lens radius, the continuum correlation developed for heat transfer from a heated boundary to the particle bed depends mainly on the solid fraction or porosity of the particle bed for a given fluid. The new continuum heat transfer model is then validated over a wide range of superficial velocities via comparisons to both discrete element and experimental data. It is shown that this correlation is valid for a large range of particle flow conditions from chute flows to fluidized beds with less than 10% error as compared to DEM predictions.

14 SOLAR ENERGY↗

UV-Vis spectrophotometric determination of rare earth elements (REE) speciation at near-neutral to alkaline pH. Part I: m-cresol purple properties from 25-75 °C and Er hydrolysis

The speciation and mobility of rare earth elements (REE) strongly depends on pH which controls the formation of charged aqueous hydroxyl species. The latter potentially play an important role in controlling heavy REE adsorption on clay minerals in near-neutral to alkaline waters such as in regolith-hosted REE mineral deposits. However, accurate REE hydrolysis constants are needed for developing geochemical models that can predict the role of these charged species in natural systems. Here, we develop a robust experimental UV-Vis spectrophotometric method using m-cresol purple to determine in situ pH from 25 to 75 °C. This method is used to derive the average ligand number and hydrolysis constants of erbium (Er) at 25 °C in aqueous solutions with low ionic strength (≤ 0.001 mol/L) at pH from ~7 to 9.5 and in the presence of Er concentrations from 0 to 0.057 mM. The average ligand number ranges between 1 and 3 indicating that Er(OH) 2+ , Er(OH) 2 + and Er(OH) 3 0 control speciation in the experiments. The logarithm of the Er hydrolysis constants (log*β n ° , n= 1 to 3) derived at infinite dilution for the reaction Er 3+ + nH 2 O = Er(OH) n 3-n + nH + are: *β 1 ° = –7.22 ± 0.10, *β 2 ° = –14.52 ± 0.08, *β 3 ° = –23.24 ± 0.04. Implementation of these experimental data into a geochemical model indicates that the Er(OH) 2 + and Er(OH) 3 0 species are both stable in a much wider pH range than previously predicted. Consequently, the positively charged REE hydroxyl complexes can potentially control the fractionation of light vs. heavy REE via adsorption as observed in the formation of certain regolith-hosted REE deposits.

58 GEOSCIENCES↗

Control Parameter Sensitivity Study for Inverter-Based-Resource Dominated Grids: A Small Signal Stability Approach and Framework

The growing adoption of renewable energy is driving the prevalence of inverter-based resources (IBRs) within power grids. Future power grids will integrate both grid-following IBRs (GFM-IBRs) and grid-forming IBRs (GFL-IBRs) alongside synchronous generators. Therefore, it is crucial to perform stability studies that account for all components and especially control interactions related to IBRs. Extensive research has performed to study the IBR-related stability, however, the sensitivity study of IBRs' control parameters on system stability has not been adequately studied yet, especially from a systematic way. Therefore, this paper conducts a small signal stability analysis for a generic grid with multiple types of resources and develops an analytical framework for assessing the sensitivity of control parameters affecting stability margins. To achieve that, the non-autonomous reduced-order non-linear dynamic model is developed for a generic power system with multiple synchronous generator-based resources (SGBRs), GFM-IBRs, and GFL-IBRs. Based on the analytic model, a systematic framework for parametric sensitivity on systems' asymptotic stability is developed. A parameter sensitivity analysis based on eigenvalue methods is proposed. The impact of the droop controllers of GFM-IBRs, PQ-dispatch and the PLL controller of GFL-IBR on the system asymptotic stability is discussed. This sensitivity study is aiming to provide deep insights on control parameters' impact on system stability, and gives direction for parameter tuning in case of instability.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Predicting multi-nodal in-nozzle particle interactions in high-viscosity fluid mediums for acoustophoretic direct-ink writing of line-patterned composites

Patterned functional materials offer improved properties (electrical, thermal, etc.) over their bulk counterparts in many applications, including energy storage, flexible electronics, and sensors. However, manufacturing approaches for patterning materials over large areas with features on the order of hundreds of microns or less are limited. Acoustophoresis, which uses acoustic forces to control particle arrangement in a fluid medium, is a pathway to address this challenge. This process is dependent on particle and fluid properties and enables patterning of a broad range of materials. Herein, a model with experimental validation is presented to demonstrate that acoustophoresis can be combined with direct-ink writing (DIW) to fabricate line patterns over large cm-scale areas. An in-nozzle particle interaction model was developed to investigate the impact of processing conditions on multi-nodal acoustophoretic DIW. The model predicts patterned line widths within a factor of two relative to experimental results for a high viscosity case study. Here, the model was used to investigate the impact of frequency, particle loading, particle radius, and acoustic pressure on line width and patterning time, providing critical feedback regarding the processing conditions suitable for a target application. Model results illustrate that frequency has the greatest impact on line patterns: increasing from 1 to 3 MHz resulted in a greater than 65% reduction in line width and a greater than 85% reduction in patterning time. Additionally, experiments were conducted with an alumina-epoxy ink and a ~21 cm 2 area pattern was rastered in ~5.5 minutes, demonstrating a path towards large-area line-patterned composite fabrication.

25 ENERGY STORAGE↗

Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations

We present an approach for quantitatively predicting the temperature-dependent single-component adsorption behavior of linear alkanes in silica and Na-exchanged cationic zeolites using machine learning (ML) models trained from extensive molecular simulations based on force fields with coupled cluster accuracy. A high-performing classification model was developed to distinguish between instances with negligible and non-negligible adsorption. Subsequently, two ML models were trained to predict the single-component adsorption loading and the heat of adsorption at any pressure at 300 K for any zeolite topology and silicon-to-aluminum ratio. The ML models were trained on International Zeolite Association (IZA) zeolites, and their transferability to hypothetical zeolites was successfully validated. We then expand the power of these predictions to adsorbed mixtures at arbitrary temperatures by integrating them with the Clausius–Clapeyron equation and ideal adsorbed solution theory (IAST). This approach was validated and then applied to a temperature swing adsorption separation process to demonstrate its practical utility. We demonstrate how predictions from this ML-enabled approach can allow the selection of high-performing materials that are then validated using detailed molecular simulations based on quantitatively accurate force fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Complementing the CCS Class VI Well Permit Process with DOE-NETL's SMART Initiative Tools and Workflows

This is a presentation on model explorer developed under SMART initiative Task 2. Our team will present the current progress of the model explorer in using machine learning models to accelerate CCS project at GWPC meeting. Model explorer bring new capabilities, (fast, Realtime, and accurate) that can help CCS stakeholders including regulatory agencies, public and site operators make faster decisions and process information and data.

Hosseini, Seyyed↗

Physics-informed Estimation of the Covariance Matrix for Various Neutron Spectra

A method for estimating covariance matrices which capture the uncertainties in calculated reactor spectra has been developed. This method is based on perturbing the parameters of a physics-based analytic model fitted to a calculated spectrum. The covariance of the perturbed analytic spectra imposes energy-dependent correlations due to the physics of the neutron processes in the reactor, i.e., a fission component, a 1/E down-scatting component, and a thermal Maxwellian component. An analytic model is developed which is shown to produce good fits to several reactor environments. The covariance matrices produced via this method are then used as the prior spectrum in STAYSL least squares spectrum adjustment where it is combined with integral metrics, such as activation measurements, to produce a high-fidelity neutron spectrum characterization. It was concluded that the methodology showed agreeable results for the ACRR free-field spectrum adjustment in STAYSL resulting in a 𝜒 2 value of 2.21 (per degree of freedom), but further work is needed to describe scattering and interface regions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Transmission Line Based Sensor Design for FMCW Radar Processing of Collision Damage

This report presents a framework for transmission line ( T-L ) sensor design in Frequency Modulated Continuous Wave (FMCW) radar applications, with particular emphasis on modeling collision damage effects. Classical electromagnetic (EM) propagation theory is combined with impact mechanics to develop a model for analyzing transmission line behavior as a sensor under high-velocity impact conditions. The framework includes detailed mathematical derivations, spatial and temporal damage evolution models, and practical implementation considerations.

42 ENGINEERING↗

A Modeling-Based Flammable Risk Treatment of Refrigerant Leakage from a Commercial R-290 Refrigeration Machine

Because of serious concerns about global warming, manufacturers have started phasing out high global warming potential (GWP) refrigerants in commercial refrigeration equipment (e.g., R-134a). As a potential replacement, propane (R-290) is an environmentally friendly refrigerant for commercial refrigeration equipment because its GWP is only three. However, propane is flammable and is therefore classified as a Class A3 refrigerant per ASHRAE Standards, so safety is a very important consideration when propane-based equipment is designed and deployed in buildings. In the event of a refrigerant leak, flammability of the refrigerant depends on the refrigerant’s local concentration, which is highly affected by the indoor air environment, including temperature and air flow. In this study, a ventilation system attached to a commercial R-290 refrigeration device was designed to eliminate the flammability risk. Moreover, a computational fluid dynamics (CFD) model was developed to investigate the refrigerant leak, thereby evaluating effects of the ventilation system. The CFD model can visualize the flammable zones owing to the leak.

42 ENGINEERING↗

Modeling Radiolysis and Chemical Reactions during Dry Storage of Aluminum-clad Spent Nuclear Fuel

After aluminum-clad spent nuclear fuel (ASNF) is removed from the reactor, it is initially stored in spent fuel pools, which are specially designed water-filled basins that provide temporary cooling to reduce the temperature of the fuel assemblies and provide radiation shielding. ASNF continues to generate heat due to the radioactive decay of elements within the fuel, which persists for many years post-shutdown as the residual radioactive products decay into more stable elements. During the wet storage period, an oxyhydroxide layer composed of boehmite/bayerite forms on the surfaces of the aluminum cladding from exposure to water in the pools. Road-ready packaging for long-term disposition of the ASNF involves dry storage in helium backfilled DOE standard canisters (DSCs). When the ASNF is removed from water storage and dried, most of the water is removed, but some physisorbed and chemisorbed water remains in the oxyhydroxide layers. This residual water can produce hydrogen when exposed to radiation from the ASNF during dry storage. Predicting hydrogen accumulation over time in the DSCs is critical for long-term storage considerations. Previous modeling efforts have developed coupled computational fluid dynamics (CFD)-chemical models to simulate temperature, pressure, and gas phase concentrations within the DSCs. These models use the thermal field predicted by CFD as input to a radiolysis model for the gas phase and the surface oxyhydroxide layer chemistry. Given the long storage period of the DSCs and the impracticality of long-term experiments, a simulation-based approach is necessary to assess chemical evolution within the canisters. This study advances the development of a modeling framework designed to simulate the chemical evolution of spent fuel canisters. Both thermal and radiation-driven reactions are considered, with radiation kinetics quantified using G-values. Sensitivity analysis identifies key parameters influencing species composition. Reaction pathway diagrams offer insight into dominant species formation routes, enabling more effective comparisons between model predictions and experimental observations, particularly regarding the production of hydrogen. Results show that the model predicts significant hydrogen gas production with minimal oxygen generation, primarily due to hydrogen formation via boehmite pathways. These findings underscore the importance of accurately characterizing surface-bound species and radiolysis kinetics. A deeper understanding of these mechanisms is critical for evaluating the long-term safety of nuclear waste storage.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗

Modeling resistance to the broadly neutralizing antibody PGT121 in people living with HIV-1

PGT121 is a broadly neutralizing antibody in clinical development for the treatment and prevention of HIV-1 infection via passive administration. PGT121 targets the HIV-1 V3-glycan and demonstrated potent antiviral activity in a phase I clinical trial. Resistance to PGT121 monotherapy rapidly occurred in the majority of participants in this trial with the sampled rebound viruses being entirely resistant to PGT121 mediated neutralization. However, two individuals experienced long-term ART-free viral suppression following antibody infusion and retained sensitivity to PGT121 upon viral rebound. Here, we develop mathematical models of the HIV-1 dynamics during this phase I clinical trial. We utilize these models to understand the dynamics leading to PGT121 resistance and to identify the mechanisms driving the observed long-term viral control. Our modeling highlights the importance of the relative fitness difference between PGT121 sensitive and resistant subpopulations prior to treatment. Specifically, by fitting our models to data, we identify the treatment-induced competitive advantage of previously existing or newly generated resistant population as a primary driver of resistance. Finally, our modeling emphasizes the high neutralization ability of PGT121 in both participants who exhibited long-term viral control.

60 APPLIED LIFE SCIENCES↗

Microwave-Assisted Plastic Upcycling: Dynamic Data Reconciliation, Parameter Estimation, and Kinetic Modeling

Microwave (MW)-assisted catalytic pyrolysis offers a promising pathway for efficient plastic upcycling. This work develops an integrated modeling framework combining dynamic data reconciliation, a temperature-dependent rate model, and a yield model to represent the time-varying production rate of components in MW-assisted LDPE pyrolysis conducted in a batch reactor. An Arrhenius-type rate model with a temperature-dependent reaction order is developed. A biexponential correlation is proposed for the yield of gaseous products that enables to capture the evolving product formation behavior during conversion. In the yield correlation, one term is used to represent the initial increase in yield, reflecting the rapid formation of intermediate or primary products at the early stages of the reaction when a larger fraction of the reactant remains available. As conversion progresses, the influence of this term gradually diminishes. The other term accounts for the subsequent decrease in the predicted yield, representing secondary reactions such as further cracking or coke formation that reduce the concentration of certain products at higher conversion. The model is found to accurately represent reconciled experimental flow rate profiles from an in-house MW-assisted catalytic batch reactor for major products, including ethylene, ethane, 1-butene, and benzene, across 250−350 °C. Ethylene remains the dominant product but decreases from about 41.95% at 250 °C to 30.14% at 350 °C, while heavier products increase significantly, with 1-butene rising to nearly 8.37% and benzene reaching 2.17% at intermediate temperatures. The model shows that the ethylene production rate can be maximized at around 270 °C. The models developed in this work can be utilized for process optimization, reactor design and scale-up of microwave-assisted plastic conversion technologies, and economic analysis.

Damahe, Harish [West Virginia Univ., Morgantown, W↗

Modeling and Experimental Validation of a Direct-Contact Counter-Flow Fluidized Bed Heat Exchanger for Thermal Energy Storage (TES) Applications

Particle-based thermal energy storage (TES) systems are an emerging energy storage technology. The technological advances have reduced costs, making TES more competitive and reliable in the marketplace but an efficient and reliable operation is heavily dependent on coherent heat transfer between air to particles or vice versa. The particle-based TES technologies provide an intermediate system that can store energy for short (0-10 h), long (10-200 h) and seasonal (> 200 h) timescales. The TES systems store energy by converting electricity to thermal energy; electricity can be directly sourced intermittent generation technologies and/or the grid, helping manage peak loads and other mismatches in supply and demand. The overall efficiency of the TES system depends on the performance of system components (particle storage silos and particle transfer mechanism etc.). The particle heat exchanger is one of the key system components that affects the system efficiency. The pressurized fluidized bed heat exchanger (PFB HX) performance is challenging to predict due to the chaotic behavior of particle and fluid interaction. This research presents a computational study of a novel direct-contact, counter-flow and air-to-particles PFB HX, that contributes in advancing the particle-based long-duration TES technologies. For the current analysis an unsteady Eulerian-Eulerian CFD model was developed and validated against experiments performed at the National Laboratory of the Rockies for two particle sizes (600 ..mu..m and 825 ..mu..m ). Following validation, parametric simulations were conducted to evaluate the effects of interphase drag models (Syamlal-O'Brien and Gidaspow), particle size, bed height and the influence of a frictional-viscosity term on hydrodynamics and heat transfer between the air & particles. The key findings from the analysis are: (1) for the studied operating window Syamlal-O'Brien provides superior agreement with measured gas temperatures (errors generally < 10%) while Gidaspow shows large deviations for the coarse particle case; (2) model predictions are most sensitive in the lower 0.2 m above the air distributor where bubble initiation and local mixing dominate interphase heat transfer; (3) representation of the distributor (number of inlet ports) materially affects predicted local mixing and temperature stratification; and (4) the Eulerian-Eulerian framework reproduces bulk thermal trends but shows regime dependent limitations for coarse particles, motivating mesoscale informed closures for scale-up analysis for future studies. These results provide validated guidance for drag selection and distributor design in particle-based thermal energy storage applications. Collectively, the validated model and parametric results quantify key drivers of PHB-HX performance and provide practical guidance for design and optimization. The results provide confidence in the model predictability and provide a step forward to improve on heat exchange performance. The demonstrated performance and modeling approach support the deployment and further development of this novel PHB-HX concept for robust, particle-based long-duration thermal energy storage systems.

25 ENERGY STORAGE↗

Ecosystem Water‐Saving Timescale Varies Spatially With Typical Drydown Length

Abstract Stomatal optimization theory is a commonly used framework for modeling how plants regulate transpiration in response to the environment. Most stomatal optimization models assume that plants instantaneously optimize a reward function such as carbon gain. However, plants are expected to optimize over longer timescales given the rapid environmental variability they encounter. There are currently no observational constraints on these timescales. Here, a new stomatal model is developed and is used to analyze the timescales over which stomatal closure is optimized. The proposed model assumes plants maximize carbon gain subject to the constraint that they cannot draw down soil moisture below a critical value. The reward is integrated over time, after being weighted by a discount factor that represents the timescale ( τ ) that a plant considers when optimizing stomatal conductance to save water. The model is simple enough to be analytically solvable, which allows the value of τ to be inferred from observations of stomatal behavior under known environmental conditions. The model is fitted to eddy covariance data in a range of ecosystems, finding the value of τ that best predicts the dynamics of evapotranspiration at each site. Across 82 sites, the climate metrics with the strongest correlation to τ are measures of the average number of dry days between rainfall events. Values of τ are similar in magnitude to the longest such dry period encountered in an average year. The results here shed light on which climate characteristics shape spatial variations in ecosystem‐level water use strategy.

54 ENVIRONMENTAL SCIENCES↗

Integrated modeling of alpha particle losses in JET DT plasmas

Alpha particle confinement is crucial for sustaining burning plasmas and designing future reactor concepts. Along with classical/prompt losses, various magnetohydrodynamic instabilities can lead to wave-particle interactions which can transport alpha particles outward from the plasma. This can result in a reduction in plasma heating/performance, and, at worst, damage in-vessel components. Joint European Torus’s recent deuterium–tritium campaigns in 2021–2023 have produced numerous alpha particle loss measurements with its scintillator probe and Faraday cup array fast ion loss detectors as discussed in Bonofiglo et al (2024 Nucl. Fusion 64 096038). This paper will report on integrated energetic particle transport modeling in support of those measurements. The modeling is accomplished with the TRANSP and ORBIT-kick codes with the use of recently developed reduced models which calculate mode structure, amplitude, and the evolving dynamics. When possible, constraints and comparisons to experiment are conducted. Case studies are performed on a variety of magnetohydrodynamic activity, including: fishbones, tearing modes (TMs), and sawtooth crashes. Additionally, a special case of an alpha-driven toroidal Alfvén eigenmode is briefly discussed, where modeling showed marginally weak alpha losses and was unable to support experimental observations. Coupled effects between a TM and toroidal field ripple are presented and were unable to replicate the observations in lost particle pitch but did duplicate the localized flattening of the measured neutron profile. Additional modeling results compare the magnitude of losses and energy/velocity-space sensitivities against experimental observations/measurements for each scenario. This work corroborates numeric alpha transport modeling while also identifying model deficiencies. While this report details alpha transport, it also presents open issues for discussion in assessing the validity of our numerical models towards burning plasmas.

Bonofiglo, Phillip J. [Princeton Plasma Physics La↗

Transient Optimization of the Cryogenic Moderator System Controller at the Spallation Neutron Source for Improved Performance

The high-energy neutron beam generated at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory is moderated to use cold (slow) neutrons for scientific discoveries. The Cryogenic Moderator System (CMS) removes heat from the neutron beam using cryogenic hydrogen (H 2 ) moderators connected via heat exchangers to a helium (He) refrigeration loop that dissipates heat using a compressor-brake system. However, the CMS is affected by sporadic losses in beam power, referred to as "beam trips," as these events generate significant disturbances in cooling requirements. To accommodate the heat load transients during beam trips, the CMS uses a decentralized control strategy consisting of four flow valves and one electric heater adjusted by independent proportional-integral (PI) controllers. During the CMS’s initial commissioning, the PI gains were calibrated based only on tracking performance, overlooking their effectiveness in disturbance rejection. A data-driven, control-oriented closed-loop model was developed to recalibrate the PI gains and minimize the transient disturbances caused by beam trips. The model consists of three main components: (1) a physics-based model of the He refrigeration loop, (2) a machine-learning model of the cryogenic H 2 cooling trains, and (3) the control logic used for feedback set-point tracking. Experimental results showed that the recalibrated gains obtained in this study improved the CMS’s transient response during beam trips.

Maldonado Puente, Bryan↗

Study of impacts of two types of cellular aging on the yeast bud morphogenesis

Understanding the mechanisms of the cellular aging processes is crucial for attempting to extend organismal lifespan and for studying age-related degenerative diseases. Yeast cells divide through budding, providing a classical biological model for studying cellular aging. With their powerful genetics, relatively short cell cycle, and well-established signaling pathways also found in animals, yeast cells offer valuable insights into the aging process. Recent experiments suggested the existence of two aging modes in yeast characterized by nucleolar and mitochondrial declines, respectively. By analyzing experimental data, this study shows that cells evolving into those two aging modes behave differently when they are young. While buds grow linearly in both modes, cells that consistently generate spherical buds throughout their lifespan demonstrate greater efficacy in controlling bud size and growth rate at young ages. A three-dimensional multiscale chemical-mechanical model was developed and used to suggest and test hypothesized impacts of aging on bud morphogenesis. Experimentally calibrated model simulations showed that during the early stage of budding, tubular bud shape in one aging mode could be generated by locally inserting new materials at the bud tip, a process guided by the polarized Cdc42 signal. Furthermore, the aspect ratio of the tubular bud could be stabilized during the late stage as observed in experiments in this work. The model simulation results suggest that the localization of new cell surface material insertion, regulated by chemical signal polarization, could be weakened due to cellular aging in yeast and other cell types, leading to the change and stabilization of the bud aspect ratio.

Tsai, Kevin↗