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DOE OSTI2025

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Do We Know How to Model Reionization?

I compare the power spectra of the radiation fields from two recent sets of fully-coupled simulations that model cosmic reionization: “Cosmic Reionization On Computers” (CROC) and “Thesan”. While both simulations have similar power spectra of the radiation sources, the power spectra of the photoionization rate are significantly different at the same values of cosmic time or the same values of the mean neutral hydrogen fraction. However, the power spectra of the photoionization rate can be matched at large scales for the two simulations when the matching snapshots are allowed to vary independently. I.e., on large scales, the clustering of the radiation field in two simulations evolves similarly, but the exact timing of this evolution is different in different simulations and is not parameterized by an easily interpretable physical quantity like the mean neutral fraction or the mean free path. On small scales, large differences are present and remain partially unexplained. Both CROC and Thesan use the Variable Eddington Tensor approximation for modeling radiative transfer, but adopt different closure relations (optically thin OTVET versus M1). The role of this key difference is tested by using smaller simulations with a new cosmological simulation code that implements both closure relations in a controlled environment (the same hydro, cooling, and gravity solvers and the star formation recipe). In these controlled tests, both the M1 closure and the OTVET ansatz follow the expected behavior from a simple analytical approximation, demonstrating that the differences in the 2-point function of the radiation field induced by the choice of the Eddington tensor are not dominant.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Towards Next-Generation Urban Decision Support Systems through AI-Powered Construction of Scientific Ontology Using Large Language Models—A Case in Optimizing Intermodal Freight Transportation

The incorporation of Artificial Intelligence (AI) models into various optimization systems is on the rise. However, addressing complex urban and environmental management challenges often demands deep expertise in domain science and informatics. This expertise is essential for deriving data and simulation-driven insights that support informed decision-making. In this context, we investigate the potential of leveraging the pre-trained Large Language Models (LLMs) to create knowledge representations for supporting operations research. By adopting ChatGPT-4 API as the reasoning core, we outline an applied workflow that encompasses natural language processing, Methontology-based prompt tuning, and Generative Pre-trained Transformer (GPT), to automate the construction of scenario-based ontologies using existing research articles and technical manuals of urban datasets and simulations. From these ontologies, knowledge graphs can be derived using widely adopted formats and protocols, guiding various tasks towards data-informed decision support. The performance of our methodology is evaluated through a comparative analysis that contrasts our AI-generated ontology with the widely recognized pizza ontology, commonly used in tutorials for popular ontology software. We conclude with a real-world case study on optimizing the complex system of multi-modal freight transportation. Our approach advances urban decision support systems by enhancing data and metadata modeling, improving data integration and simulation coupling, and guiding the development of decision support strategies and essential software components.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2021

Impact of Materials Properties on Higher-Temperature Engine Operation

Here, we examine the effects on materials temperatures and engine efficiency via simulations of engines operating at temperatures which exceed the thermal limits of today’s materials. Potential focus areas include high-speed, high-load operation (in the fuel-enrichment zone) as well as conditions of selective cooling at lower speeds and loads. We focus on a light-duty DISI and a heavy-duty CI engine using GT-Power. Temperature distributions within the head, block, piston, and valves were obtained from 3D FEA simulations coupled with 1D GT-Power representations of the engine’s gas flow and combustion regions. We use experimentally measured thermal properties of current commercial alloys for specific engine components, as well as candidate developmental alloys with improved temperature tolerance, to gauge the effects of materials properties on engine performance, particularly focusing on operating areas where materials which can withstand higher temperatures can enable intensified combustion conditions and increased specific output. The outcome of this work is guidance on materials selection targets and benefits as OEMs meet engine-performance needs in the coming decades, to include Class 8 line-haul freight vehicles with reduced emissions, as well as design of future near net zero-carbon light-duty range extenders for more rapid electrification of medium- and heavy-duty vehicles.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Analysis and documentation of QCSEE (Quiet Clean Short-haul Experimental Engine) over-the-wing exhaust system development

A static scale model test program was conducted in the static test area of the NASA-Langley 9.14- by 18.29 m(30- by 60-ft) Full-Scale Wind Tunnel Facility to develop an over-the-wing (OTW) nozzle and reverser configuration for the Quiet Clean Short-Haul Experimental Engine (QCSEE). Three nozzles and one basic reverser configuration were tested over the QCSEE takeoff and approach power nozzle pressure ratio range between 1.1 and 1.3. The models were scaled to 8.53% of QCSEE engine size and tested behind two 13.97-cm (5.5-in.) diameter tip-turbine-driven fan simulators coupled in tandem. An OTW nozzle and reverser configuration was identified which satisfies the QCSEE experimental engine requirements in terms of nozzle cycle area variation capability and reverse thrust level, and provides good jet flow spreading over a wing upper surface for achievement of high propulsive lift performance.

Ammer, R. C.↗

NASA NTRS1981

Market assessment overview

Market assessment, refined with analysis disaggregated from a national level to the regional level and to specific market applications, resulted in more accurate and detailed market estimates. The development of an integrated set of computer simulations, coupled with refined market data, allowed progress in the ability to evaluate the worth of solar thermal parabolic dish systems. In-depth analyses of both electric and thermal market applications of these systems are described. The following market assessment studies were undertaken: (1) regional analysis of the near term market for parabolic dish systems; (2) potential early market estimate for electric applications; (3) potential early market estimate for industrial process heat/cogeneration applications; and (4) selection of thermal and electric application case studies for fiscal year 1981.

Habib-Agahi, H.↗

NASA NTRS1983

Low speed performance of a supersonic axisymmetric mixed compression inlet with auxiliary inlets

The aerodynamic performance of a representative supersonic cruise inlet was investigated using a fan simulator coupled to the inlet to provide characteristic noise signatures and to pump the inlet flow. Data were obtained at Mach numbers from 0 to 0.2 for the inlet equipped with an auxiliary inlet system that provided 20 to 40 percent of the fan flow. Results show that inlet performance improved when the inlet bleed systems were sealed; when the freestream Mach number was increased; and when the auxiliary inlets were opened. The inlet flow could not be choked by either centerbody translation or by increasing the fan speed when the 40 percent auxiliary inlet was incorporated.

Wasserbauer, J. F.↗

NASA NTRS1983

Low speed performance of a supersonic axisymmetric mixed compression inlet with auxiliary inlets

Wasserbauer, J. F.↗

NASA NTRS1983

Control definition study for advanced vehicles

The low speed, high angle of attack flight mechanics of an advanced, canard-configured, supersonic tactical aircraft designed with moderate longitudinal relaxed static stability (Static Margin, SM = 16% C sub W at M = 0.4) was investigated. Control laws were developed for the longitudinal axis (""G'' or maneuver and angle of attack command systems) and for the lateral/directional axes. The performance of these control laws was examined in engineering simulation. A canard deflection/rate requirement study was performed as part of the ""G'' command law evaluation at low angles of attack. Simulated coupled maneuvers revealed the need for command limiters in all three aircraft axes to prevent departure from controlled flight. When modified with command/maneuver limiters, the control laws were shown to be adequate to prevent aircraft departure during aggressive air combat maneuvering.

Lapins, M.↗

NASA NTRS2008

Forward-looking Assimilation of MODIS-derived Snow Covered Area into a Land Surface Model

Snow cover over land has a significant impact on the surface radiation budget, turbulent energy fluxes to the atmosphere, and local hydrological fluxes. For this reason, inaccuracies in the representation of snow covered area (SCA) within a land surface model (LSM) can lead to substantial errors in both offline and coupled simulations. Data assimilation algorithms have the potential to address this problem. However, the assimilation of SCA observations is complicated by an information deficit in the observation SCA indicates only the presence or absence of snow, and not snow volume and by the fact that assimilated SCA observations can introduce inconsistencies with atmospheric forcing data, leading to non-physical artifacts in the local water balance. In this paper we present a novel assimilation algorithm that introduces MODIS SCA observations to the Noah LSM in global, uncoupled simulations. The algorithm utilizes observations from up to 72 hours ahead of the model simulation in order to correct against emerging errors in the simulation of snow cover while preserving the local hydrologic balance. This is accomplished by using future snow observations to adjust air temperature and, when necessary, precipitation within the LSM. In global, offline integrations, this new assimilation algorithm provided improved simulation of SCA and snow water equivalent relative to open loop integrations and integrations that used an earlier SCA assimilation algorithm. These improvements, in turn, influenced the simulation of surface water and energy fluxes both during the snow season and, in some regions, on into the following spring.

Zaitchik, Benjamin F.↗

NASA NTRS2012

Improved Finite-Volume Method for Radiative Hydrodynamics

Fully coupled simulations of hydrodynamics and radiative transfer are essential to a number of fields ranging from astrophysics to engineering applications. Of particular interest in this work are hypersonic atmospheric entries and associated experimental apparatus, e.g., shock tubes and high enthalpy testing facilities. The radiative transfer calculations must supply to the CFD a heating term in the energy equation in the form of the divergence of the radiative heat flux and the radiative heat fluxes to bounding surfaces. It is most efficient to solve the radiative transfer equation on the same grid as the CFD solution, and this work presents an algorithm with improved accuracy for such simulations on structured and unstructured grids compared to more conventional approaches. Results will be shown for shock radiation during hypersonic reentry. Issues of parallelization within a radiation sweep will also be discussed.

Wray, Alan↗

NASA NTRS2012

Constraints on the Nature of CID-42: Recoil Kick or Supermassive Black Hole Pair?

The galaxy CXOC J100043.1+020637, also known as CID-42, is a highly unusual object. An apparent galaxy merger remnant, it displays signatures of both an inspiraling, kiloparsecscale active galactic nucleus (AGN) pair and of a recoiling AGN with a kick velocity approximately greater than 1300 km s(exp -1). Among recoiling AGN candidates, CID-42 alone has both spatial offsets (in optical and X-ray bands) and spectroscopic offsets. In order to constrain the relative likelihood of both scenarios, we develop models using hydrodynamic galaxy merger simulations coupled with radiative transfer calculations. Our gas-rich, major merger models are generally well matched to the galactic morphology and to the inferred stellar mass and star formation rate. We show that a recoiling supermassive black hole (SMBH) in CID-42 should be observable as an AGN at the time of observation. However, in order for the recoiling AGN to produce narrow-line emission, it must be observed shortly after the kick while it still inhabits a dense gaseous region, implying a large total kick velocity (vk approximately greater than 2000 km s(exp -1)). For the dual AGN scenario, an unusually large broad-line offset is required, and the best match to the observed morphology requires a galaxy that is less luminous than CID-42. Further, the lack of X-ray emission from one of the two optical nuclei is not easily attributed to an intrinsically quiescent SMBH or to a Compton-thick galactic environment. While the current data do not allow either the recoiling or the dual AGN scenario for CID-42 to be excluded, our models highlight the most relevant parameters for distinguishing these possibilities with future observations. In particular, high-quality, spatially-resolved spectra that can pinpoint the origin of the broad and narrow line features will be critical for determining the nature of this unique source.

Blecha, Laura↗

NASA NTRS2015

Winter-to-Summer Precipitation Phasing in Southwestern North America: A Multi-Century Perspective from Paleoclimatic Model-Data Comparisons

The phasing of winter-to-summer precipitation anomalies in the North American monsoon (NAM) region 2 (113.25 deg W-107.75 deg W, 30 deg N-35.25 deg N-NAM2) of southwestern North America is analyzed in fully coupled simulations of the Last Millennium and compared to tree ring reconstructed winter and summer precipitation variability. The models simulate periods with in-phase seasonal precipitation anomalies, but the strength of this relationship is variable on multidecadal time scales, behavior that is also exhibited by the reconstructions. The models, however, are unable to simulate periods with consistently out-of-phase winter-to-summer precipitation anomalies as observed in the latter part of the instrumental interval. The periods with predominantly in-phase winter-to-summer precipitation anomalies in the models are significant against randomness, and while this result is suggestive of a potential for dual-season drought on interannual and longer time scales, models do not consistently exhibit the persistent dual-season drought seen in the dendroclimatic reconstructions. These collective findings indicate that model-derived drought risk assessments may underestimate the potential for dual-season drought in 21st century projections of hydroclimate in the American Southwest and parts of Mexico.

Variability↗

NASA NTRS2017

GEOS S2S-2_1: GMAO's New High Resolution Seasonal Prediction System

A new version of the modeling and analysis system used to produce sub-seasonal to seasonal forecasts has just been released by the NASA Goddard Global Modeling and Assimilation Office. The new version runs at higher atmospheric resolution (approximately 12 degree globally), contains a substantially improved model description of the cryosphere, and includes additional interactive earth system model components (aerosol model). In addition, the Ocean data assimilation system has been replaced with a Local Ensemble Transform Kalman Filter. Here will describe the new system, along with the plans for the future (GEOS S2S-3_0) which will include a higher resolution ocean model and more interactive earth system model components (interactive vegetation, biomass burning from fires). We will also present results from a free-running coupled simulation with the new system and results from a series of retrospective seasonal forecasts. Results from retrospective forecasts show significant improvements in surface temperatures over much of the northern hemisphere and a much improved prediction of sea ice extent in both hemispheres. The precipitation forecast skill is comparable to previous S2S systems, and the only trade off is an increased double ITCZ, which is expected as we go to higher atmospheric resolution.

Molod, Andrea↗

NASA NTRS2017

Assimilation of AERONET and MODIS AOT Observations Using Variational and Ensemble Data Assimilation Methods and Its Impact on Aerosol Forecasting Skill

Data assimilation of Aerosol Robotic Network (AERONET) and Moderate Resolution Imaging Spectroradiometer (MODIS) aerosol optical thickness (AOT) for aerosol forecasting was tested within the Navy Aerosol Analysis Prediction System (NAAPS) framework, using variational and ensemble data assimilation methods. Navy aerosol forecasting currently makes use of a deterministic NAAPS simulation coupled to Navy Variational Data Assimilation System for aerosol optical depth, a two-dimensional variational data assimilation system, for MODIS AOT assimilation. An ensemble version of NAAPS (ENAAPS) coupled to an ensemble adjustment Kalman filter (EAKF) from the Data Assimilation Research Testbed was recently developed, allowing for a range of data assimilation and forecasting experiments to be run with deterministic NAAPS and ENAAPS. The main findings are that the EAKF, with its flow-dependent error covariances, makes better use of sparse observations such as AERONET AOT. Assimilating individual AERONET observations in the two-dimensional variational system can increase the analysis errors when observations are located in high AOT gradient regions. By including AERONET with MODIS AOT assimilation, the magnitudes of peak aerosol events (AOT> 1) were better captured with improved temporal variability, especially in India and Asia where aerosol prediction is a challenge. Assimilating AERONET AOT with MODIS had little impact on the 24 h forecast skill compared to MODIS assimilation only, but differences were found downwind of AERONET sites. The 24 h forecast skill was approximately the same for forecasts initialized with analyses from AERONET AOT assimilation alone compared to MODIS assimilation, particularly in regions where the AERONET network is dense; including the United States and Europe, indicating that AERONET could serve as a backup observation network for over-land synoptic-scale aerosol events.

Rubin, Juli I.↗

NASA NTRSDate not supplied

RDE Nozzle Computational Design Methodology Development and Application

The rotating detonation engine (RDE) is currently under investigation as an approach to achieving pressure gain combustion for propulsion and power systems. The RDE typically consists of an annulus with one end open (or having a throat and/or nozzle) and the other end valved using non-mechanical, fluidic means. In this study, a total of 6 nozzle design variations were studied for the NPS combustor geometry, using the validated quasi-2D to 3-D coupled simulation approach.

CFD↗

NASA NTRSDate not supplied

Comparison between Hayabusa 2 Spectral Measurements and Simulations

This paper compares recent Hayabusa 2 spectral measurements with state-of-the-art shock-layer radiation simulations resulting from the LAURA/HARA code suite. These simulations include coupled ablation, which accounts for the injection of ablation products into the flowfield, and coupled radiation, which accounts for radiative energy loss in the flowfield. To enable the coupled ablation simulations, a best-estimate model is developed for Hayabusa’s carbon-phenolic ablator, based on the limited available published information. The comparison between the simulations and measurements focuses on two atomic nitrogen lines and two atomic oxygen lines, as well as the CN Violet band system. For the atomic lines, the measurements and simulations agree within 25% over most of the trajectory. This excellent agreement is unprecedented for observed radiation measurements of atomic lines, where previous Stardust and Hayabusa 1 comparisons were significantly worse. The improved agreement for these Hayabusa 2 comparisons is both the result of improved measurement quality and enhanced flowfield/radiation modeling. To provide a link between these observed radiation measurements and the radiative heating to a vehicle surface, the recently developed flowfield property binning approach is used to identify flowfield properties that provide the dominant emission contribution to the measured spectrum. These identified flowfield properties are then shown to match those for the surface radiative heating to the currently developed Mars Sample Return (MSR) Earth Entry System (EES) at a specific trajectory point and surface location. This matching of flowfield properties indicates that this EES radiative heating and Hayabusa 2 observed radiation simulations are equivalent radiation problems. Therefore, the excellent agreement between Hayabusa 2 measurements and simulations may be leveraged to inform the radiation heating margin for the MSR EES.

Christopher O Johnston↗

NASA NTRS2023

Convective Impact on the Global Lower Stratospheric Water Vapor Budget

Water vapor in the stratosphere is primarily controlled by temperatures in the tropical upper troposphere and lower stratosphere. However, the direct impact of deep convection on the global lower stratospheric water vapor budget is still an actively debated issue. Two complementary modeling approaches are used to investigate the convective impact in boreal winter and summer. Convective influence is diagnosed by tracing trajectories through convective cloud top altitude fields derived from global rainfall and brightness temperature data. Backward trajectory model simulations coupled with a detailed treatment of cloud microphysical processes indicate that convection moistens the global lower stratosphere by approximately 0.3 ppmv in boreal winter and summer 2010. The diurnal peak in convection is responsible for about half of the total convective moistening during winter and nearly all of the convective moistening during summer. Deep convective clouds overshooting the tropopause have relatively minor effect on global lower stratospheric water vapor. A forward trajectory model coupled with a simplified cloud module is used to estimate the relative magnitude of the interannual variability of the convective impact. Combining the results from the two models, we find that the convective impact on the global lower stratospheric water vapor during 2006-2016 is approximately 0.3 ppmv with year-to-year variations of up to 0.1 ppmv. An important mechanism of convective hydration of the lower stratosphere is via the detrainment of saturated air and ice into the tropical uppermost troposphere and the subsequent upward transport of some of these moist air parcels across relatively warm and subsaturated tropopause.

CONVECTION↗