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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Stochastic parametric skeletal dosimetry model for humans: Pediatric and adult computational skeleton phantoms for internal bone marrow dosimetry

Currently, computational phantoms that simulate skeletal tissues are used in active red bone marrow (AM) internal dosimetry. Up-to-date reference computational phantoms recommended by the ICRP are based on the analysis of CT-images of cadavers. Such phantoms have significant disadvantages. One disadvantage is that the assessment of uncertainty due to the population variability of skeleton dimensions and microstructure results from the limited availability of autopsy material. Another disadvantage is the simplified modelling of cortical layer and bone microarchitecture. A method of stochastic parametric skeletal dosimetry modelling of the bone structures – SPSD modelling – has been developed as an alternative to the ICRP reference phantoms. In the framework of this approach, skeletal phantom parameters are evaluated based on extensively reviewed results of published measurements of real bones. The SPSD approach allows for the assessment of both population-average values and their variability. SPSD-phantoms of the skeleton are modelled in voxel representation. They consist of smaller phantoms of the bone sites – segments – described by simple geometric shapes with uniform microarchitecture parameters. Such segmentation makes it possible to account for non-homogeneous skeletal microarchitecture and to model the bone structure with the required voxel resolution to elaborate suitable skeletal phantoms. The current study presents the parameters of the SPSD skeletal phantoms for the following age-groups: newborn, 1-year-old, 5-year-old, 10-year-old, 15-year-old (male and female), and adult (male and female). This skeletal phantom can be used for dosimetry as an alternative to available reference phantoms for bone-seeking radionuclides. The above-mentioned age- and sex-specific skeletal phantoms are comprised of 289 unique segments. The characteristics of the SPSD phantoms do not contradict published data and are in good agreement with the measurement results of real bones.

Science & Technology - Other Topics↗
DOE OSTI2020

Advanced Anode for Internal Reforming and Thermal Management in Solid Oxide Fuel Cells

Solid oxide fuel cell (SOFC) is an efficient and clean electrical power generation system compared to conventional combustion based technologies with energy efficiency reaching as high as 85-90% in co-generation mode (electricity and heat). Other advantages of SOFCs are hybridization, modularity of construction, small CO 2 foot print per kWh of generated electricity and fuel flexibility. Hydrocarbons present in the gaseous fuel is utilized in SOFCs by internal or external reforming. There are two different internal reforming concepts: Direct Internal Reforming (DIR) and Indirect Internal Reforming (IIR). For DIR operation, the endothermic reforming reaction and the exothermic reaction from the oxidation reaction are operated together in the single unit eliminating the requirement for a separate fuel reformer. This configuration also simplifies the overall system design, making SOFC more attractive and efficient means of producing electrical power. The main advantage of the DIR type of operation is that the H 2 or CO consumption by the electrochemical reaction could directly promote the conversion of methane at the anode side of the fuel cell resulting in high conversion and high efficiency. The DIR operation, however, requires an anode material that has desired dual catalytic (hetero and electro) properties for reforming reaction and electrochemical reactions. The anode materials also need to remain resistant to carbon formation at the operating temperature and atmosphere with stable cell performance. Another requirement is to match the reforming reactions and electrochemical reactions to avoid local cooling or overheating, which can result in mechanical failure due to thermally induced stresses. Direct internal reforming (DIR) of hydrocarbon fuels simplifies the overall SOFC system design making it more attractive and efficient for producing electrical power. Low cost alloy anodes for distributed internal reforming of methane and other hydrocarbon fuels offer increased fuel-flexibility, reliability, and long term performance stability of solid oxide fuel cells (SOFC). The research program examined modification of the chemical compositions and microstructure of high entropy alloy (HEA) anode materials using thermochemical calculations and process simulation and modeling to achieve distributed reforming over the entire anode to eliminate hot zones. Cell fabrication and testing of the HEA anodes using button cell configuration has been performed to demonstrate the advantages of new anode over traditional Ni-YSZ anodes for distributed reforming and carbon free operation. Technical accomplishments include identification and synthesis of HEA carbon-resistant anode, demonstration of reduction in reforming rate confirmed by GC and modelling data validating effectiveness for thermal management in cell/stacks, electrochemical testing of HEA anode in single cell (HEA-GDC||YSZ||LSM-YSZ) and Characterization of pretest and posttest anode materials by TEM and SEM-EDS confirming carbon-free operation.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Examination of entrainment, combustibility, and heat transfer due to cell venting inside simplified battery energy storage enclosures

Battery energy storage systems (ESS) assembled of modules containing lithium-ion batteries can pose fire and explosion hazards during thermal runaway because vented gases may accumulate, combust, or escape enclosures. Here, we propose a prototypical configuration composed of the main components of an ESS rack, where modules are represented as rectangles within an enclosure and vent gas is injected steadily through the top of a module. This idealized geometry allows for exploration of how rack-level characteristics can influence smaller single-cell or module-level scales. Through this geometry, we conduct numerical simulations to understand how variations in the vent velocity, temperature, and vertical location affect entrainment rates, fraction of uncombusted fuel, rich-gas coverage, and heat flux to other modules. At lower vent velocities and vertical positions, buoyancy drives enough entrainment and mixing to react with most of the vent gases on the converging plenum. As jet momentum increases and/or buoyancy decreases via higher vent position in the rack, vent gases can propagate into and burn in the divergence plenum. Heat flux to the impinged module scales strongly with vent momentum and temperature, while heat transfer to upper modules peaks when flames in the diverging plenum reach the surface and declines when combustion is suppressed.

Computational fluid dynamics↗
DOE OSTI2020

An open source fast fluid dynamics model for data center thermal management

Although computational fluid dynamics (CFD) has been widely adopted to improve data center thermal management, the high computational demand limits its applications, such as multivariate optimal design and operation. Fast fluid dynamics (FFD), which has been applied for fast airflow simulation, shows great potential. However, few research applied FFD for optimal design and operation of data center thermal management. This research improves the FFD model for data centers and conducts a comprehensive evaluation and demonstration. First, the FFD model is improved by solving the advection and diffusion equations together using an upwind scheme instead of a semi-Lagrangian advection solver in the conventional FFD model. Second, new features for data centers are added, such as a pressure correction method to simulate plenum airflow and dynamic boundary conditions for IT racks. The new FFD model is first validated with two indoor environment cases and the results show that the new FFD model has slightly better overall prediction accuracy and faster speed compared to the conventional FFD model. It is also observed that both FFD models achieve acceptable accuracy, except for a few localized disparities with experimental data, which might be due to simplified handling of turbulence viscosity near the boundaries. Furthermore, validation with a real data center shows that the FFD model achieves a similar level of accuracy as CFD when compared to the experimental measurements with some level of uncertainties. It is then demonstrated for data center optimal design and operation, which saves 53.4–58.8% of annual energy while still meeting the thermal requirements. In conclusion, with a much faster speed and comparable accuracy compared to CFD, the FFD model parallelized on a graphics processing unit is promising for practical model-based data center early design and operation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Statistical analysis of correlations in the x-ray induced Coulomb explosion of iodopyridine

Coulomb explosion imaging is a promising experimental tool to study individual molecules. Here, in this work simulation data for the x-ray induced Coulomb explosion of 2-iodopyridine is analyzed and the involved fragmentation dynamics are described. It is found that particular final ion momenta show correlations that reflect a collision of two atoms during the explosion. Variations of the proton kinetic energies can be associated with variations in the charge build-up time. Covariances of the forces during the explosion can be utilized to simplify the description of the dynamics in reduced dimensionality using only four collective coordinates.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

srlife: A Fast Tool for High Temperature Receiver Design and Analysis

This report describes a tool for estimating the structural service life of tubular, panel solar receivers operating at high temperatures. A complete version of the tool is available as open source software at https://github.com/Argonne-National-Laboratory/srlife and can be installed through the PyPi (https://pypi.org) package manager. Given the basic receiver geometry and the thermal loads on the receiver, the tool provides 1D, 2D, or 3D thermal and structural (single tube and simplified system) analysis and creep-fatigue service life prediction for six metallic alloys – 316H, 800H, Alloy 617, Alloy 740H, and Alloy 230. With the exception of Alloy 230 where the material data is preliminary, the software included a detailed set of models for the materials, well-supported by high temperature experimental test data. The tool is designed for easy integration with a software stack, including solar field and thermohydraulic simulations, for optimizing receiver designs to meet service life and economic targets. The report describes several heuristics that can be applied in srlife to reduce the analysis time by several orders of magnitude but with fairly accurate life estimation when compared with full analysis. The report provides several examples demonstrating the utility of srlife in receiver design. Finally, the report discusses high temperature tests on Alloy 282, collected as part of this project, used to develop and support the material model for that alloy.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Exploring ship track spreading rates with a physics-informed Langevin particle parameterization

Abstract. The rate at which aerosols spread from a point source injection, such as from a ship or other stationary pollution source, is critical for accurately representing subgrid plume spreading in a climate model. Such climate model results will guide future decisions regarding the feasibility and application of large-scale intentional marine cloud brightening (MCB). Prior modeling studies have shown that the rate at which ship plumes spread may be strongly dependent on meteorological conditions, such as precipitating versus non-precipitating boundary layers and shear. In this study, we apply a Lagrangian particle model (PM-ABL v1.0), governed by a Langevin stochastic differential equation, to create a simplified framework for predicting the rate of spreading from a ship-injected aerosol plume in sheared, precipitating, and non-precipitating boundary layers. The velocity and position of each stochastic particle is predicted with the acceleration of each particle being driven by the turbulent kinetic energy, dissipation rate, momentum variance, and mean wind. These inputs to the stochastic particle velocity equation are derived from high-fidelity large-eddy simulations (LES) equipped with a prognostic aerosol–cloud microphysics scheme (UW-SAM) to simulate an aerosol injection from a ship into a cloud-topped marine boundary layer. The resulting spreading rate from the reduced-order stochastic model is then compared to the spreading rate in the LES. The stochastic particle velocity representation is shown to reasonably reproduce spreading rates in sheared, precipitating, and non-precipitating cases using domain-averaged turbulent statistics from the LES.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Photoproduction of three jets in the CGC: gluon TMDs and dilute limit

We study the process γA → \( q\overline{q}g \) + X in the Color Glass Condensate (CGC) effective theory. After obtaining the cross section, we consider two kinematic limits which are encompassed in our result. In the so-called correlation limit, the vector sum of the transverse momenta of the three outgoing particles is small with respect to the individual transverse momenta; the cross section then simplifies considerably and can be written in a factorized form, sensitive to both the unpolarized and linearly-polarized Weizsäcker-Williams transverse momentum dependent gluon distribution function (gluon TMD). The second limit of the CGC cross section that we consider is the dilute limit, which we obtain after performing a weak-field expansion; we recover a typical linear-regime expression, involving a single unintegrated gluon distribution function. Using numerical simulations of the small-x QCD evolution of the TMDs, we investigate the rapidity dependence of the cross section in the correlation limit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Stellarator Design Exploration Using Symbolic-Regression Neutronics Surrogates

Systems codes require fast, simplified models to rapidly evaluate fusion power plant concepts, but neutronics analyses are often a computational bottleneck. Here, to address this, surrogate models for key neutronics responses have been developed using 3-D neutronics-ready models built with the open-source code ParaStell from a database of stellarator equilibria. Neutronics responses such as tritium breeding ratio (TBR), nuclear heating, and neutron-induced radiation damage displacements per atom (dpa) were simulated using OpenMC. Through sensitivity analysis and symbolic regression (SR), simple power-law formulas were derived connecting these neutronics responses to global stellarator parameters, including fusion power, plasma surface area, and plasma elongation. Validation shows these formulas can predict the simulation results with low error, enabling quick and accurate assessment of neutronics requirements in stellarator design exploration activities with systems codes.

Modeling↗
DOE OSTI2020

Tycho: Realistically Simulating Exoplanets within Stellar Clusters. I. Improving the Monte Carlo Approach

To fully understand the diverse population of exoplanets, we must study their early lives within open clusters, the birthplace of most stars with masses >0.5M {sub ⊙} (including those currently in the field). Indeed, when we observe planets within clustered environments, we notice highly eccentric and odd systems that suggest the importance of dynamical pathways created by interactions with additional bodies (as in the case of HD 285507b). However, it has proven difficult to investigate these effects, as many current numerical solvers for the multi-scale N-body problem are simplified and limited in scope. To remedy this, we aim to create a physically complete computational solution to explore the role of stellar close encounters and interplanetary interactions in producing the observed exoplanet populations for both open cluster stars and field stars. We present a new code, Tycho, which employs a variety of different computational techniques, including multiple N-body integration methods, close encounter handling, modified Monte Carlo scattering experiments, and a variety of empirically informed initial conditions. We discuss the methodology in detail, and its implementation within the AMUSE software framework. Approximately 1% of our systems are promptly disrupted by star-star encounters contributing to the rogue planets occurrence rate. Additionally, we find that close encounters which that perturb long-period planets lead to 38.3% of solar-system-like planetary systems becoming long-term unstable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Effective kinetics driven by dynamic concentration gradients under coupled transport and reaction

Biogeochemical reaction kinetics are generally established from batch reactors where concentrations are uniform. In natural systems, many biogeochemical processes are characterized by spatially and temporally variable concentration gradients that often occur at scales which are not resolved by field measurements or biogeochemical and reactive transport models. Yet, it is not clear how these sub-scale chemical gradients affect reaction kinetics compared to batch kinetics. Here we investigate this question by studying the paradigmatic case of localized pulses of solute reacting with a solid or a dissolved species in excess. Additionally, we consider non-linear biogeochemical reactions, representative of mineral dissolution, adsorption and redox reactions, which we quantify using simplified power-law kinetics. The combined effect of diffusion and reaction leads to effective kinetics that differ quantitatively and qualitatively from the batch kinetics. Depending on the nonlinearity (reaction order) of the local kinetics, these effects lead to either enhancement or decrease of the overall reaction rate, and result in a rich variety of reaction dynamics. We derive analytical results for the effective kinetics, which are validated by comparison to direct numerical simulations for a broad range of Damköhler numbers and reaction order. Our findings provide new insights into the interpretation of imperfectly mixed lab experiments, the effective kinetics of field systems characterized by intermittent reactant release and the integration of sub-scale concentration gradients in reactive transport models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Cloud-based implementation of white-box model predictive control for a GEOTABS office building: A field test demonstration

Model predictive control (MPC) has been proven in simulations and pilot case studies to be a superior control strategy for large buildings. MPC can utilize the weather and occupancy schedule forecasts, together with the system model, to predict the future thermal behavior of the building and minimize the overall energy use and maximize thermal comfort. However, these advantages come with the cost of increased modeling effort, computational demands, communication infrastructure, and commissioning efforts. Thus a typical approach is to, often rapidly, simplify the building modeling and MPC optimization problem while paying a price of not reaching the full performance potential. It has been shown that by employing accurate physics-based models, MPC performance can be notably increased closer to its theoretical performance bound. However, implementation of such high-fidelity MPC in real buildings remains a challenge, resulting in a lack of successful field test studies. This work presents the methodology and field test demonstration of a computationally efficient implementation of the white-box MPC in an office building in Belgium. The detailed model of the building is based on first-principle physical equations. The deployment and supervision of MPC operation in a practical setting are supported by an automated cloud-based communication infrastructure. The motivating factor behind the cloud-based architecture is its compatibility with a commercially appealing control as a service concept. The building is equipped with a ground source heat pump (GSHP) and thermally activated building structures (TABS), where the combination of both is also known as GEOTABS. From a control perspective, GEOTABS buildings are particularly challenging systems due to large scale, complex heating, ventilation and air conditioning (HVAC) system, and slow dynamics with time delays. On the other hand, there is an increased potential for energy savings due to the high thermal mass, which acts as thermal storage. The MPC operation is demonstrated during the challenging transient seasons (switching between heating and cooling), and its performance is compared to a traditional rule-based controller (RBC). We provide a proof of concept of real MPC operation for the most difficult seasons with notable GSHP energy use savings equal to 53.5% and thermal comfort improvement by 36.9%. Other MPC applications found in the literature describe tests for only cooling or only heating, and up to now only for a black-box or a grey-box approach.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Probabilistic effects of porosity and chemical kinetics on the shock initiation of an octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) based explosive

In this work, we investigate the effects of porosity and chemical reactivity on the shock initiation of an HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)-based polymer bonded explosive due to thin flyer impact using two-dimensional mesoscale simulations. Microstructural samples are computationally generated, and the calculated shock response is compared to experiments. The sample dimensions are 0.1×1.05 mm 2 , and each sample accounts for grain scale heterogeneities, including randomized grain morphology and pore spacing. Simulations are performed using the Lawrence Livermore National Laboratory (LLNL) arbitrary Lagrangian–Eulerian multi-physics code ALE3D. Chemistry and equation of states are handled with LLNL's thermochemical code Cheetah. We employ a modified Arrhenius-based chemical kinetics model that scales the temperature exponent fitting parameter with flyer shock conditions. This new model is calibrated to the mean response of experimental shock initiation thresholds for three separate Kapton flyer thicknesses. A simplified shock initiation criterion is proposed, which classifies the macroscale initiation response based on cross-sectional temperature profiles of the shocked sample. This criterion is used to further investigate the probabilistic response of the sample to variations in the mean porosity and chemical kinetics rate, and we find an inverse correlation between the shock pressure and the confidence interval of the experimental threshold velocity. Furthermore, the methodology presented in this work for quantifying the probabilistic nature of shock initiation is material agnostic. These mesoscale studies may be used to inform continuum scale models and expedite the development of future, tailored energetic formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Neutrino oscillation prospects with a dual-baseline beam from BNL to SNOLAB and SURF

The Electron-Ion Collider (EIC) is a next-generation accelerator primarily designed to study the internal structure of nucleons through high-precision electron-hadron collisions. In this work, we explore the feasibility of employing a 1 MW fraction of the EIC proton beam to generate a high-intensity GeV-scale neutrino beam for long-baseline oscillation studies. We have simulated proton-target interactions and optimize the resulting neutrino fluxes for water-based liquid scintillator (WbLS) detectors located at distinct baselines of 900 km and at 2900 km. Oscillation analyses performed with GLoBES show that extended baselines allow access to multiple oscillation maxima, significantly enhancing sensitivity to leptonic CP violation. The study also examines the interplay between matter effects and the intrinsic CP violating phase in shaping observable asymmetries. We note that simplified systematics and no backgrounds are used in this analysis to establish the baseline physics potential. These results suggest that the EIC proton beam could provide a novel and complementary source for precision neutrino physics, extending the scientific reach of the EIC program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Theory of zonal flow growth and propagation in toroidal geometry

The toroidal geometry of tokamaks and stellarators is known to play a crucial role in the linear physics of zonal flows (ZFs), leading to e.g. the Rosenbluth–Hinton residual and geodesic acoustic modes. However, descriptions of the nonlinear ZF growth from a turbulent background typically resort to simplified models of the geometry. We present a generalised theory of the secondary instability to model the ZF growth from turbulent fluctuations in toroidal geometry, demonstrating that the radial magnetic drift substantially affects the nonlinear ZF dynamics. In particular, the toroidicity gives rise to a new branch of propagating ZFs, the toroidal secondary mode, which is nonlinearly supported by the turbulence. We present a theory of this mode and compare the theory against gyrokinetic simulations of the secondary mode. The connection with other secondary modes—the ion-temperature-gradient and Rogers–Dorland–Kotschenreuther secondary modes—is also examined.

Nies, Richard [Princeton Univ., NJ (United States)↗
DOE OSTI2025

A simplified CFD approach for modeling mass transport in catalytic open-cell foams

A simplified macroscopic CFD approach is presented to model mass transport including chemical reactions in washcoated open-cell foams. The foam is treated as a porous medium. Species conversion during chemical reactions is modeled using appropriate source terms based on reaction rate expressions and modified to account for the mass transport resistances occurring at the fluid-washcoat interfaces and within the washcoat layers. As example, the catalytic CO oxidation over platinum is studied. The simulation results show good agreement with experimental data from literature. A parametric study on washcoat parameters, such as thickness, tortuosity, porosity, and size, is carried out. Increasing the washcoat thickness from 5 to 100 µm or decreasing the tortuosity to porosity ratio from 5 to 20 decreases the CO conversion by 10 %. The proposed model is found to be reliable and has the advantage of lower computational cost, making it a suitable tool for foam-based catalytic reactor design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Performance analysis of functionally graded multifunctional piezoelectric energy harvesting microgyroscopes

Functionally graded materials (FGMs) are composite materials with varying material properties in one or more directions. These materials possess distinct characteristics compared to their constituent components. The ability to control material distribution and compositions in FGMs offers improved constraints over the natural frequencies of the system, making them highly suitable for energy harvesting applications. In this study, we focus on a piezoelectric FGM composed of Platinum (Pt) and Lead Titanate Zirconate (PZT). By utilizing FGMs for energy harvesting, we simplify the system from a multilayer structure to a single-layer system, thereby increasing power density by reducing volume. In this work, a power law distribution is used to model the material variation throughout the thickness of the single-layered beam. The governing equations of motion and boundary conditions for FG energy harvesting microgyroscope are derived using Euler-Bernoulli beam theory, the constitutive piezoelectric principle, and the extended Hamilton's principle. To simulate the nonlinear motion of the FG energy harvester, we employ the differential quadrature method (DQM). Subsequently, an investigation is carried out to examine the effects of various factors including material distribution, platinum percentage, base rotation, DC voltage, and electrical load resistance on the energy harvesting microgyroscope with functionally graded materials. Here, the findings suggest that functionally graded energy harvesting gyroscopes can be adjusted to obtain effective energy harvesting and sensing capabilities by carefully selecting the material distribution, input voltage, and electrical load resistance.

42 ENGINEERING↗
DOE OSTI2024

Theoretical Assessment of the Transition Between Electron Emission Mechanisms for Nonplanar Diodes

Theoretically and computationally describing the operation of nanodiodes requires characterizing the transitions between multiple electron emission mechanisms for nanodiodes with complicated geometries. This motivates our development of techniques to determine when simplified theories for individual mechanisms suffice compared to more complete, but more computationally expensive, models. Leveraging recent theories that define a canonical gap distance to translate planar theory to nonplanar diodes, we derive the conditions for the transitions among thermal emission, field emission, and space-charge-limited current density (SCLCD) in vacuum and with collisions for non-Cartesian coordinate systems, including spherical, cylindrical, and prolate spheroidal coordinate systems. Particle-in-cell (PIC) simulations of the current density as a function of applied voltage for a tip-to-plate geometry in vacuum agreed qualitatively with the asymptotes for thermal emission at low voltage and SCLCD at higher voltage using the canonical gap distance. As a result, this demonstrates the utility of this approach for guiding system design and suggests future extensions to save simulation time for more realistic geometries that are more computationally expensive.

Conformal mapping↗