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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity

Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified and homogenized conductivities. Here, we bridge atomistic and continuum descriptions by building finite element (FE) models directly from the site-projected thermal conductivity (SPTC), an atomic-level decomposition of the Green–Kubo thermal conductivity. We introduce a toolkit, the “Simulator Collection for Atomic-to-Continuum Scales (SCACS)”, which uses a graph neural network to predict SPTC on large atomic structures, coarse-grains these fields into anisotropic conductivity tensors, and embeds them into the heat-flow FE equation with a customized, anisotropy-aware adaptive mesh refinement scheme. Applied to silicon nanostructures, the resulting FE models act as representative volume elements, reproduce bulk conductivities, and capture interfacial and defect-driven anisotropy while maintaining thermodynamic consistency. Additionally, SCACS predicts experimental conductance trends and fields. This work demonstrates a general route for transferring atomistic transport information into device-scale thermal simulations with physics-based approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Automated Production of Optimization-Based Control Logics for Dynamic Facade Systems, with Experimental Application to Two-Zone External Venetian Blinds

The primary goal of this research is to devise a system that produces controllers for complex fenestration systems that perform nearly as well as Model Predictive Control but at a level of cost and implementation complexity that rivals simple heuristic controls. To this end, a cloud-based automated controller production system has been set up for a motorized external Venetian blind device, with a simple web interface that can be used by non-experts. The computation cost per controller is in the range of a few dollars, and the control logic is simple enough to be implemented on small and cheap distributed controllers. The web interface allows the user to specify some details of their particular building and window configuration, including orientation, latitude, interior geometries, and lighting and HVAC system parameters. Upon submittal, a cloud-based system configures the necessary files and commands, and then runs thousands of optimizations with them. Once the calculations are finished, the system produces a lookup table and interpolation-based controller scripts that can be used on a simple and cheap distributed controller. This paper describes the underlying models and optimization processes. It also describes the resulting control logics for two cases tested at Lawrence Berkeley National Laboratory’s Advanced Windows Testbed Facility: illuminance maximization subject to glare constraints; and lighting + HVAC energy minimization. The performance of the model-based controllers produced by the automated web-based system are compared to a heuristic ‘block beam’ controller in physical experiments at the Testbed. The experimental results are supplemented by simulation experiments with the same configuration as the Testbed. The results show the illuminance maximizing controller significantly outperforms the heuristic controller in terms of glare avoidance, and also outperforms it in terms of hours of daylight autonomy. The energy minimizing controller also outperforms the heuristic controller. This paper also discusses how the web-based system may be extended to consider other configurations, such as electrochromic windows and thermally massive HVAC systems. Potential roles for this type of system within the building design and construction industry are discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Initial Development of Fusion Magnet Simulation Capabilities for Performance and Safety Evaluation Using the MOOSE Framework

Fusion energy holds the promise of being a transformative technology as a carbon-neutral, sustainable source of energy. Whole device modeling and the development of fusion digital twins will be increasingly important for emerging fusion device concepts at both national laboratories and within the commercial fusion industry. However, meeting the challenge of whole device modeling of fusion energy devices requires robust, multiphysics, multiscale modeling and simulation technologies capable of running on large-scale supercomputers. Detailed analysis of individual systems at-scale is also required to ensure safe and efficient operation as well as provide the safety basis for future device designs and licensing activities. In a tokamak, toroidal and poloidal magnets confine and shape the fusion plasma to promote the fusion reaction. High plasma temperatures and high magnetic field requirements in modern design concepts (leading to high amounts of energy stored within each magnet) impose electrical, thermal, and mechanical loads on the magnet components, which in turn impacts the safety considerations of the magnet and their supporting systems. Idaho National Laboratory (INL) has a history of working in this space, including development and benchmarking of the Magnetic System Circuitry Analysis Program (MSCAP) and Magnet Arcing (MAGARC) codes to study magnet quench events; notably, MAGARC was used to study quenching during the ITER Engineering Design Activity. However, these legacy codes and capabilities are not parallel and scalable, and new tools are required for future advances in this area, which leads to the INL-developed Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Developed originally for fission reactor systems under United States Department of Energy, Office of Nuclear Energy modeling and simulation programs, the MOOSE framework has been well-suited to multiscale, multiphysics modeling and simulation needs for nuclear systems. The framework is open-source, well-tested, under continuous development and deployment, and developed to a Nuclear Quality Assurance, Level 1 software quality standard. MOOSE has also been used in the fusion space previously in several projects: INL’s Tritium Migration Analysis Program, Version 8 (TMAP8) for tritium migration, UK Atomic Energy Authority’s A Unified Resource for OpenMC (fusion) Reactor Applications (AURORA) code for fusion thermo-mechanical and neutronics analysis, and Argonne National Laboratory’s Cardinal for high-fidelity computational fluid dynamics and neutronics. However, to model superconducting magnets, several MOOSE enhancements are required: additions to the current MOOSE electromagnetic capabilities, new material libraries for superconductors of interest (such as YBCO), as well as fusion-specific models for thermo-mechanics. This talk will discuss initial development activities to build these capabilities in MOOSE, focusing on initial validation and benchmarking activities. Proposed coupling workflows and future work to support the simulation of fusion magnets and magnet structural assemblies for performance and safety evaluation in MOOSE will also be discussed.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Proliferated Resilient Economical Half-Meter Aperture Space Telescopes (PREEMPT)

The PREEMPT LDRD was motivated by a major national need for better space-based imaging systems that are both high performing and affordable for the US Government. Current optical payloads for intelligence, surveillance and reconnaissance (ISR) and space domain awareness (SDA) missions can cost hundreds of millions of dollars and take years to develop, which makes it difficult to build the large constellations required for persistent, world-wide coverage. To address this, the team aimed to advance a different kind of large-aperture (>25 cm) telescope, called a monolithic telescope, in which key optical surfaces are built into a single piece of fused silica. This design greatly reduces payload and spacecraft complexity, the need for precision focus actuators, improves mechanical and thermal robustness, and lowers cost when compared with traditional Cassegrain telescopes that rely on many precisely aligned components. The project focused on five primary thrusts. The first thrust was to advance the concept of a V10, 25 cm, monolithic telescope forward from optical design to flight-ready stage. This was accomplished in partnership with Optimax, who delivered the first test unit in the early stages of the LDRD. The team developed several technologies necessary for this optic to be integrated into a flight demonstration. These include carbon fiber housings, highly detailed structural and thermal models and stress-reducing elastic averaging Hirth groove designs. These technologies resulted in a successful maturation of the optic, which is now slated to fly in late 2026/early 2027 for a demonstration mission. The second thrust was to advance the manufacturability of these optics. In collaboration with NIF’s optical manufacturing shop, we reduced polishing time from 480 hours to 65 hours through the implementation of optimized processes and new tools. The NIF team utilized a conceptual V8 (18 cm) optic to demonstrate this optimization, though it can be applied to the rest of the monolithic optic portfolio. Third, the team developed the first conceptual V20 (50 cm) payload, which is slated to be the next generation of LLNL optical payload systems. A set of structural, dynamic and thermal simulations were performed to identify potential challenges in the future development of this payload. Early-stage simulations suggest the payload is feasible, though thermal management will be the key focus area to maintain optimal performance. Fourth, a non-linear model of Viton was developed, to further enhance the reliability of our structural and dynamic models for future payloads. Viton acts as the primary interface material between the optic and its housing. Lastly, the team focused on successfully displaying the feasibility of using additively manufactured metal composites for optical space payloads. The team successfully demonstrated layer by layer deposition of Al-SiC composites, which have highly tunable structural and coefficient of thermal expansion (CTE) properties. These are crucial for optical payloads because CTE mismatch is one of the causes for degraded optical performance for telescopes in orbit. Overall, the work showed that monolithic telescopes could become a practical, lower-cost path to high-resolution space imaging for both national security and scientific missions.

42 ENGINEERING↗
DOE OSTI2023

Extending the thermodynamic form factor bootstrap program: multiple particle-hole excitations, crossing symmetry, and reparameterization invariance

In this study, we further the thermodynamic bootstrap program which involves a set of recently developed ideas used to determine thermodynamic form factors of local operators in integrable quantum field theories. These form factors are essential building blocks for dynamic correlation functions at finite temperatures or non-equilibrium stationary states. In this work we extend this program in three ways. Firstly, we demonstrate that the conjectured annihilation pole axiom is valid in the low energy particle-hole excitations. Secondly, we introduce a crossing relation, which establishes a connection between form factors with different excitation content. Typically, the crossing relation is a consequence of Lorentz invariance, but due to the finite energy density of the considered states, Lorentz invariance is broken. Nonetheless a crossing relation involving excitations with both particles and holes can established using the finite volume representation of the thermodynamic form factors. Finally, we demonstrate that the thermodynamic form factors satisfy a reparameterization invariance, an invariance which encompasses crossing. Reparameterization invariance exploits the fact that the details of the representation of the thermodynamic state are unimportant. In the course of developing these results, we demonstrate the internal consistency of the thermodynamic form factor bootstrap program in a number of ways. Finally, we provide explicit computations of form factors of conserved charges and densities with crossed excitations and show our results can be used to infer information about thermodynamic form factors in the Lieb-Liniger model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Theoretical studies of chemical reactions related to the formation and growth of polycyclic aromatic hydrocarbons (PAH) and molecular properties of their key intermediates (Final Progress Report)

The formation mechanisms of polycyclic aromatic hydrocarbons, (PAHs) – organic molecules carrying fused benzene rings – are of great interest to scientists and engineers due to their importance in combustion chemistry and astrochemistry. On Earth, PAHs are largely produced in incomplete combustion of fossil fuel and are considered as critical precursors to unwanted soot particles leading to combustion inefficiency and causing air pollution along with detrimental health effects. Simple PAH molecules initially formed in the gas phase, are further involved in a build-up process in combustion flames leading to larger PAH, bowl-shaped nanostructures, fullerenes, and solid-phase species including carbonaceous dust, graphene particles, and soot. In deep space, PAH and their derivatives are potential key intermediates and nucleation sites leading eventually to carbonaceous nanoparticles (“interstellar grains”). Therefore, the understanding of the key processes in the synthesis of PAHs along with their precursors and their degradation mechanisms in combustion systems and in interstellar, circumstellar, and planetary atmospheric environments will provide critical insights into how complex aromatic structures, carbonaceous nanoparticles, and fullerenes are formed and destroyed. Achieving this understanding is an important step in the development of the efficient combustion processes and of the ecofriendly devices with reduced environmental pollution as well as technological strategies for the production of hydrogen and solid carbon through thermal or plasma-assisted pyrolysis of natural gas and biomass. Also, the understanding of the key processes of PAH and soot growth will help in our comprehension of chemical evolution in the universe. Detailed information on the mechanisms and reliable rate constants of the key elementary chemical reactions involved in PAH formation and destruction processes and in inception of soot particles is often missing, with the main deficiencies being the absence of temperature- and pressure-dependent rate constants for the broad range of conditions occurring in various terrestrial and interstellar processes and the lack of data on the reaction products and their branching ratios. Complementary to experimental studies, these gaps in knowledge can be filled by using quantum chemical calculations of reaction potential energy surfaces providing us with accurate energies of reaction products, intermediates, and transition states, revealing the reaction mechanism, and giving the molecular properties required to compute rate constants for relevant reaction steps and product branching ratios using the RRKM-Master Equation (ME) method. Molecular dynamics (MD) simulations can be used in cases when a reaction rate cannot be properly described by statistical theories. During the terminal renewal project period we employed these ab initio/RRKM-ME and MD approaches to complete our studies on several key reactions relevant to the formation/growth of PAH and inception of soot particles including (1) the reaction mechanism and kinetics of the resonance stabilized fulvenallenyl radical with propargyl and C 3 H 4 isomers; (2) the reaction mechanism and kinetics for the C + indene and C 2 + styrene reactions producing naphthyl or azulenyl radicals in low-temperature environments; (3) the MD study of non-equilibrium dimerization of acepyrene and coronene and its radical. The information derived from our theoretical calculations contributed to a better fundamental understanding of the reaction mechanisms and provide missing critical kinetic data to improve combustion models of hydrocarbon fuels and astrochemical models of the growth of carbonaceous molecules and particles in cold molecular clouds, circumstellar envelopes, and planetary atmospheres.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

InSight's Reconstructed Aerothermal Environments

The InSight Mars Lander successfully landed on the surface on November 26, 2018. This poster will describe the methodologies and margins used in developing the aerothermal environments for design of the thermal protection systems (TPS), as well as a prediction of as-flown environments based on the best estimated trajectory. The InSight mission spacecraft design approach included the effects of radiant heat flux to the aft body from the wake for the first time on a US Mars Mission, due to overwhelming evidence in ground testing for the European ExoMars mission (2009/2010) [1] and 2010 tests in the Electric Arc Shock Tube (EAST) facility [2]. The radiant energy on an aftbody was also recently confirmed via measurement on the Schiaparelli mission [3]. In addition, the InSight mission expected to enter the Mars atmosphere during the dust storm season, so the heatshield TPS was designed to accommodate the extra recession due to the potential dust impact. This poster will compare the predicted aerothermal environments using the reconstructed best estimated trajectory to the design environments. Design Approach: The InSight spacecraft was planned to be a near-design-to-print copy of the Phoenix spacecraft. The determination of the heatshield TPS requirements was approached as if it was a new design due to the new requirement of flying through a dust storm. The baseline for aftbody was build-to-print, and all analyses focused on ensuring adequate margin. This proved to be a challenge because the Phoenix aftbody was designed to withstand only convective heating and the InSight aftbody was evaluated for both convective and radiative heating. Aerothermal environments were predicted using the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) and the Data Parallel Line Relaxation (DPLR) CFD codes, and the Nonequilibrium Radiative Transport and Spectra Program (NEQAIR) utilizing bounding design trajectories derived from Monte Carlo analyses from the Program to Optimize Simulated Trajectories II (POST2). In all cases, super-catalytic flowfields were assigned to ensure the most conservative heating results. Two trajectories were evaluated: 1) the trajectory with the maximum heat flux was utilized to determine the flowfield characteristics and the viability of the selection of TPS materials; and 2) the trajectory with the maximum heat load was used to determine the required thicknesses of the TPS materials. Evaluation of the MEDLI data [4], along with ground test data [5] led to the determination of whether or not the flow would transition from laminar to turbulent on the heatshield, which also determined the TPS sizing location for the heatshield. Aerothermal margins were added for the convective heating and developed for the radiative heating. TPS material sizing was determined with the Reaction Kinetic Ablation Program (REKAP) and the Fully Implicit Ablation and Thermal Analysis program (FIAT) using a three-branched approach to account for aerothermal, material response, and material properties uncertainties. In addition, the heatshield recession was augmented by an analysis of the effect of entry through a potential dusty atmosphere using a methodology developed in References [6] and [7]. These analyses resulted in an increase to the Phoenix heatshield TPS thickness. Reconstruction Efforts: Once the best estimated trajectory is reconstructed by the team, the LAURA/HARA (High-Temperature Aerothermo-dynamic Radiation model) and DPLR/NEQAIR code pairs will be used to predict the as-flown aerothermal conditions. In these runs, fully-catalytic flowfields will be assigned because it is a more physically accurate description of the chemistry in the flow. Once again, determination of the onset of turbulence on the heatshield will be evaluated. The as-flown aerothermal environments will then be compared to the design environments.

Beck, R. A.↗
NASA NTRS2008

Validation of High-Fidelity CFD Simulations for Rocket Injector Design

Computational fluid dynamics (CFD) has the potential to improve the historical rocket injector design process by evaluating the sensitivity of performance and injector-driven thermal environments to the details of the injector geometry and key operational parameters. Methodical verification and validation efforts on a range of coaxial injector elements have shown the current production CFD capability must be improved in order to quantitatively impact the injector design process. This paper documents the status of a focused effort to compare and understand the predictive capabilities and computational requirements of a range of CFD methodologies on a set of single element injector model problems. The steady Reynolds-Average Navier-Stokes (RANS), unsteady Reynolds-Average Navier-Stokes (URANS) and three different approaches using the Large Eddy Simulation (LES) technique were used to simulate the initial model problem, a single element coaxial injector using gaseous oxygen and gaseous hydrogen propellants. While one high-fidelity LES result matches the experimental combustion chamber wall heat flux very well, there is no monotonic convergence to the data with increasing computational tool fidelity. Systematic evaluation of key flow field regions such as the flame zone, the head end recirculation zone and the downstream near wall zone has shed significant, though as of yet incomplete, light on the complex, underlying causes for the performance level of each technique. 1 Aerospace Engineer and Combustion CFD Team Leader, MS ER42, NASA MSFC, AL 35812, Senior Member, AIAA. 2 Professor and Director, Computational Combustion Laboratory, School of Aerospace Engineering, 270 Ferst Dr., Atlanta, GA 30332, Associate Fellow, AIAA. 3 Reilly Professor of Engineering, School of Mechanical Engineering, 585 Purdue Mall, West Lafayette, IN 47907, Fellow, AIAA. 4 Principal Member of Technical Staff, Combustion Research Facility, 7011 East Avenue, MS9051, Livermore, CA 94550, Associate Fellow, AIAA. 5 J. L. and G. H. McCain Endowed Chair, Mechanical Engineering, 104 Research Building East, University Park, PA 16802, Fellow, AIAA. American Institute of Aeronautics and Astronautics 1

Tucker, P. Kevin↗
DOE OSTI2023

Performance assessment of a real water source heat pump within a hardware-in-the-loop (HIL) testing environment

Over the last decade, the global fight against climate change through electrification has led to an increase in research on building heating, ventilation, and air conditioning (HVAC) systems that utilize intelligent control algorithms to provide demand-side grid service while also maintaining the thermal comfort of building occupants. As the pivotal point between building electricity consumption and indoor thermal comfort, high-efficiency electrical vapor-compression heat pumps are at the center of these emerging studies, and various grid-interactive and occupant-comfort control algorithms have been developed for them. The impact of these algorithms on heat pump operation and performance when subjected to different weather conditions, building loads, and grid requests calls for investigation and verification via experimental testing with actual heat pumps integrated with real-time building and grid responses. This study introduces a Water-Source Heat Pump (WSHP) Hardware-in-The-Loop (HIL) Test Facility that is the first of its kind. This testbed utilizes a 2-ton variable speed water-to-air heat pump that is capable of interacting with a virtual environment currently comprised of an EnergyPlus (E+) building simulation, an agent-based occupant behavioral model, and a single U-tube ground-loop heat exchanger (GLHE) model. Detailed descriptions of the testbed’s physical design and operation, virtual environment, as well as their mutual communication is provided. An uncertainty analysis is also performed under manufacturer specified heating and cooling design conditions. This analysis shows that the total load across the WSHP’s demand side heat exchanger, i.e., the sum of its latent and sensible components, can be measured with a relative uncertainty of ± 10.4% and ± 3.6% in cooling and heating mode respectively. The WSHP’s coefficient of performance (COP) can be measured with relative uncertainties of ± 10.4% in cooling mode, and ± 3.7% in heating mode. A preliminary 24-h experimental demonstration is then performed utilizing the DOE prototype small commercial office building model in E+. The simulation takes place in Atlanta, GA on the date of 08/26/15 from 12:00 AM to 11:59 PM using TMY3 weather data. Here, the results from this demonstration show that over the course of this experiment the simulated outputs of zone dry-bulb temperature, zone humidity ratio, and WSHP inlet water temperature can be tracked by testbed emulators up to a root mean squared error (RMSE) of ± 0.27 °C, ± 0.376 g/kg, and ± 0.85 °C respectively. The WSHP’s dynamic behavioral characteristics and performance are also captured, and correspond well with the authors’ previous understanding of heat pump efficiency as a function of evaporator and condenser fluid inlet conditions respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

02 PETROLEUM↗
NASA NTRS1999

On Heating the Sun's Corona by Magnetic Explosions: Feasibility in Active Regions and prospects for Quiet Regions and Coronal Holes

We build a case for the persistent strong coronal heating in active regions and the pervasive quasi-steady heating of the corona in quiet regions and coronal holes being driven in basically the same way as the intense transient heating in solar flares: by explosions of sheared magnetic fields in the cores of initially closed bipoles. We begin by summarizing the observational case for exploding sheared core fields being the drivers of a wide variety of flare events, with and without coronal mass ejections. We conclude that the arrangement of an event's flare heating, whether there is a coronal mass ejection, and the time and place of the ejection relative to the flare heating are all largely determined by four elements of the form and action of the magnetic field: (1) the arrangement of the impacted, interacting bipoles participating in the event, (2) which of these bipoles are active (have sheared core fields that explode) and which are passive (are heated by injection from impacted active bipoles), (3) which core field explodes first, and (4) which core-field explosions are confined within the closed field of their bipoles and which ejectively open their bipoles. We then apply this magnetic-configuration framework for flare heating to the strong coronal heating observed by the Yohkoh Soft X-ray Telescope in an active region with strongly sheared core fields observed by the MSFC vector magnetograph. All of the strong coronal heating is in continually microflaring sheared core fields or in extended loops rooted against the active core fields. Thus, the strong heating occurs in field configurations consistent with the heating being driven by frequent core-field explosions that are smaller but similar to those in confined flares and flaring arches. From analysis of the thermal and magnetic energetics of two selected core-field microflares and a bright extended loop, we find that (1) it is energetically feasible for the sheared core fields to drive all of the coronal heating in the active region via a staccato of magnetic microexplosions, (2) the microflares at the feet of the extended loop behave as the flares at the feet of flaring arches in that more coronal heating is driven within the active bipole than in the extended loop, (3) the filling factor of the X-ray plasma in the core field microflares and in the extended loop is approximately 0.1, and (4) to release enough magnetic energy for a typical microflare (10^27 - 10^28 erg), a microflaring strand of sheared core field need expand and/or untwist by only a few percent at most. Finally, we point out that (1) the field configurations for strong coronal heating in our example active region (i.e., neutral-line core fields, many embedded in the feet of extended loops) are present in abundance in the magnetic network in quiet regions and coronal holes, and (2) it is known that many network bipoles do microflare and that many produce detectable coronal heating. We therefore propose that exploding sheared core fields are the drivers of most of the heating and dynamics of the solar atmosphere, ranging from the largest and most powerful coronal mass ejections and flares, to the vigorous microflaring and coronal heating in active regions, to the multitude of fine-scale explosive events in the magnetic network. The low-lysing exploding core fields in the network drive microflares, spicules, global coronal heating, and ,consequently, the solar wind.

Moore, Ronald L.↗
NASA NTRS2015

Use of Generalized Fluid System Simulation Program (GFSSP) for Teaching and Performing Senior Design Projects at the Educational Institutions

This paper describes the experience of the authors in using the Generalized Fluid System Simulation Program (GFSSP) in teaching Design of Thermal Systems class at University of Alabama in Huntsville. GFSSP is a finite volume based thermo-fluid system network analysis code, developed at NASA/Marshall Space Flight Center, and is extensively used in NASA, Department of Defense, and aerospace industries for propulsion system design, analysis, and performance evaluation. The educational version of GFSSP is freely available to all US higher education institutions. The main purpose of the paper is to illustrate the utilization of this user-friendly code for the thermal systems design and fluid engineering courses and to encourage the instructors to utilize the code for the class assignments as well as senior design projects. The need for a generalized computer program for thermofluid analysis in a flow network has been felt for a long time in aerospace industries. Designers of thermofluid systems often need to know pressures, temperatures, flow rates, concentrations, and heat transfer rates at different parts of a flow circuit for steady state or transient conditions. Such applications occur in propulsion systems for tank pressurization, internal flow analysis of rocket engine turbopumps, chilldown of cryogenic tanks and transfer lines, and many other applications of gas-liquid systems involving fluid transients and conjugate heat and mass transfer. Computer resource requirements to perform time-dependent, three-dimensional Navier-Stokes computational fluid dynamic (CFD) analysis of such systems are prohibitive and therefore are not practical. Available commercial codes are generally suitable for steady state, single-phase incompressible flow. Because of the proprietary nature of such codes, it is not possible to extend their capability to satisfy the above-mentioned needs. Therefore, the Generalized Fluid System Simulation Program (GFSSP1) has been developed at NASA Marshall Space Flight Center (MSFC) as a general fluid flow system solver capable of handling phase changes, compressibility, mixture thermodynamics and transient operations. It also includes the capability to model external body forces such as gravity and centrifugal effects in a complex flow network. The objectives of GFSSP development are: a) to develop a robust and efficient numerical algorithm to solve a system of equations describing a flow network containing phase changes, mixing, and rotation; and b) to implement the algorithm in a structured, easy-to-use computer program. The analysis of thermofluid dynamics in a complex network requires resolution of the system into fluid nodes and branches, and solid nodes and conductors as shown in Figure 1. Figure 1 shows a schematic and GFSSP flow circuit of a counter-flow heat exchanger. Hot nitrogen gas is flowing through a pipe, colder nitrogen is flowing counter to the hot stream in the annulus pipe and heat transfer occurs through metal tubes. The problem considered is to calculate flowrates and temperature distributions in both streams. GFSSP has a unique data structure, as shown in Figure 2, that allows constructing all possible arrangements of a flow network with no limit on the number of elements. The elements of a flow network are boundary nodes where pressure and temperature are specified, internal nodes where pressure and temperature are calculated, and branches where flowrates are calculated. For conjugate heat transfer problems, there are three additional elements: solid node, ambient node, and conductor. The solid and fluid nodes are connected with solid-fluid conductors. GFSSP solves the conservation equations of mass and energy, and equation of state in internal nodes to calculate pressure, temperature and resident mass. The momentum conservation equation is solved in branches to calculate flowrate. It also solves for energy conservation equations to calculate temperatures of solid nodes. The equations are coupled and nonlinear; therefore, they are solved by an iterative numerical scheme. GFSSP employs a unique numerical scheme known as simultaneous adjustment with successive substitution (SASS), which is a combination of Newton-Raphson and successive substitution methods. The mass and momentum conservation equations and the equation of state are solved by the Newton-Raphson method while the conservation of energy and species are solved by the successive substitution method. GFSSP is linked with two thermodynamic property programs, GASP2 and WASP3 and GASPAK4, that provide thermodynamic and thermophysical properties of selected fluids. Both programs cover a range of pressure and temperature that allows fluid properties to be evaluated for liquid, liquid-vapor (saturation), and vapor region. GASP and WASP provide properties of 12 fluids. GASPAK includes a library of 36 fluids. GFSSP has three major parts. The first part is the graphical user interface (GUI), visual thermofluid analyzer of systems and components (VTASC). VTASC allows users to create a flow circuit by a 'point and click' paradigm. It creates the GFSSP input file after the completion of the model building process. GFSSP's GUI provides the users a platform to build and run their models. It also allows post-processing of results. The network flow circuit is first built using three basic elements: boundary node, internal node, and branch.

Majumdar, A. K.↗
DOE OSTI2025

Constraining gas motion and non-thermal pressure beyond the core of the Abell 2029 galaxy cluster with XRISM

We report on a detailed spectroscopic study of the gas dynamics and hydrostatic mass bias of the galaxy cluster Abell 2029, utilizing high-resolution observations from XRISM Resolve. Abell 2029, known for its cool core and relaxed X-ray morphology, provides an excellent opportunity to investigate the influence of gas motions beyond the central region. Expanding upon prior studies that revealed low turbulence and bulk motions within the core, our analysis covers regions out to the scale radius $R_{2500}$ (670 kpc) based on three radial pointings extending from the cluster center toward the northern side. We obtain accurate measurements of bulk and turbulent velocities along the line of sight. The results indicate that non-thermal pressure accounts for no more than 2% of the total pressure at all radii, with a gradual decrease outward. The observed radial trend differs from many numerical simulations, which often predict an increase in non-thermal pressure fraction at larger radii. These findings suggest that deviations from hydrostatic equilibrium are small, leading to a hydrostatic mass bias of around 2% across the observed area.

X-rays: galaxies: clusters↗
DOE OSTI2025

X-ray thermal diffuse scattering as a texture-robust temperature diagnostic for dynamically compressed solids

We present a model of x-ray thermal diffuse scattering (TDS) from a cubic polycrystal with an arbitrary crystallographic texture, based on the classic approach of Warren [B. E. Warren, Acta Crystallogr. 6, 803 (1953)]. We compare the predictions of our model with femtosecond x-ray diffraction patterns gathered from ambient and dynamically compressed rolled copper foils obtained at the High Energy Density instrument of the European X-Ray Free-Electron Laser facility and find that the texture-aware TDS model yields more accurate results than does the conventional powder model owed to Warren. Nevertheless, we further show: with sufficient angular detector coverage, the TDS signal is largely unchanged by sample orientation and in all cases strongly resembles the signal from a perfectly random powder; shot-to-shot fluctuations in the TDS signal resulting from grain-sampling statistics are at the percent level, in stark contrast to the fluctuations in the Bragg-peak intensities (which are over an order of magnitude greater); and TDS is largely unchanged even following texture evolution caused by compression-induced plastic deformation. We conclude that TDS is robust against texture variation, making it a flexible temperature diagnostic applicable just as well to off-the-shelf commercial foils as to ideal powders.

Crystal lattices↗