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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Computational Modeling Development of Solid-state Architecture Batteries for Enhanced Rechargeability and Safety for Electric Aircraft

All electric vertical take-off and landing vehicles (eVTOL) for urban air mobility (UAM) concepts face numerous challenging technical barriers before their introduction into the consumer marketplace. The most challenging of these technical barriers to overcome is developing an energy storage system capable of meeting the rigorous aerospace safety and performance criteria. The performance metrics for eVTOL craft are at least 2 times greater than those of electric automobiles. Furthermore, safety is essential for operation of commercial electric aerovehicles. Preliminary systems level analysis has indicated that there are five key properties which must be optimized for successful implementation of battery systems. Those five key criteria are: safety, energy density, power, packaging design and scalability. Current state-of-the-art (SOA) lithium-ion batteries meet or exceed the requirements for electric aviation in the areas of power and scalability, yet are insufficient in the key performance criteria of energy, safety and packaging design. The SABERS concept proposes a battery that meets all five key performance criteria through development of a solid-state architecture battery utilizing high energy density and power density sulfur-selenium cathode with a lithium metal anode. The combination of sulfur and selenium offers a balanced energy-to-power density ratio, which can be tailored to the specific application by altering the stoichiometric ratios of sulfur to selenium. This cathode will be developed by implementing NASA patented holey graphene technology as a highly conductive, ultra-lightweight electrode scaffold. A solid-state electrolyte will be used as a safe, non-flammable replacement to the highly flammable liquid organic electrolytes currently used in SOA lithium-ion batteries. This solid-state lithium-sulfur-selenium cell will be designed into a serial stacking configuration to enable dense packaging of the battery cells. The serial stacking configuration is termed a bipolar stack, which has the advantages of reducing overall cell weight, reducing the amount of interfaced connections for the cell, and minimizing the cooling requirements for the cell. Lastly, optimization of battery components will occur through a robust and rigorous combination of various computational modeling techniques covering multiple length scales. The expected result will be a fully solid-state battery with operational temperatures from 0 °C to 150 °C which provides the required energy density, discharge rates, and inherent safety to meet the strict aerospace performance criteria. This presentation will show initial results that demonstrate the SABERS Team has developed a composite carbon-sulfur cathode which exceeds 1100 Wh/kg at a discharge rate of 0.4C, and 804 Wh/kg at a discharge rate of 1C. Additionally, this presentation will show the SABERS Team multiscale computational modeling approach and has produced a novel particle dynamics method called Solid Electrolyte Sphere Approximation Model (SESAM). SESAM is on the 1-10 µm scale and provides electromechanical and grain interactions for predictive design guidelines for the experimental team to follow.

Urban Air Mobility (UAM) Vehicles↗
DOE OSTI2015

Assessment of radiation dose in nuclear cardiovascular imaging using realistic computational models

Purpose: Nuclear cardiology plays an important role in clinical assessment and has enormous impact on the management of a variety of cardiovascular diseases. Pediatric patients at different age groups are exposed to a spectrum of radiation dose levels and associated cancer risks different from those of adults in diagnostic nuclear medicine procedures. Therefore, comprehensive radiation dosimetry evaluations for commonly used myocardial perfusion imaging (MPI) and viability radiotracers in target population (children and adults) at different age groups are highly desired. Methods: Using Monte Carlo calculations and biological effects of ionizing radiation VII model, we calculate the S-values for a number of radionuclides (Tl-201, Tc-99m, I-123, C-11, N-13, O-15, F-18, and Rb-82) and estimate the absorbed dose and effective dose for 12 MPI radiotracers in computational models including the newborn, 1-, 5-, 10-, 15-yr-old, and adult male and female computational phantoms. Results: For most organs, {sup 201}Tl produces the highest absorbed dose whereas {sup 82}Rb and {sup 15}O-water produce the lowest absorbed dose. For the newborn baby and adult patient, the effective dose of {sup 82}Rb is 48% and 77% lower than that of {sup 99m}Tc-tetrofosmin (rest), respectively. Conclusions: {sup 82}Rb results in lower effective dose in adults compared to {sup 99m}Tc-labeled tracers. However, this advantage is less apparent in children. The produced dosimetric databases for various radiotracers used in cardiovascular imaging, using new generation of computational models, can be used for risk-benefit assessment of a spectrum of patient population in clinical nuclear cardiology practice.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

FY-24 Progress on Computational Modeling of the Water Based NSTF

This report summarizes the computational modeling of the Natural Convection Shutdown Heat Removal Test Facility (NSTF) completed in FY24. This year’s modeling campaign focuses on the continual testing of the RELAP5 model against experimental data. Several fault cases were simulated with the RELAP5 model in FY23 to study the accuracy of the model under complex flow conditions. Similarly, in FY24, a case is simulated where the chimney outlet is throttled with a valve while the flow is undergoing two-phase oscillations. The purpose of this case is to study the effects of increasing pressure drop in the two-phase region on the system behavior. Even though the model is able to capture the experimental data qualitatively, it overpredicts the pressure drops experienced by the flow in the two-phase regime. Nevertheless, the model and the experiment show that oscillations are stabilized with increased pressure drop in the two-phase region.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2005

Computational Modeling of Liquid and Gaseous Control Valves

In this paper computational modeling efforts undertaken at NASA Stennis Space Center in support of rocket engine component testing are discussed. Such analyses include structurally complex cryogenic liquid valves and gas valves operating at high pressures and flow rates. Basic modeling and initial successes are documented, and other issues that make valve modeling at SSC somewhat unique are also addressed. These include transient behavior, valve stall, and the determination of flow patterns in LOX valves. Hexahedral structured grids are used for valves that can be simplifies through the use of axisymmetric approximation. Hybrid unstructured methodology is used for structurally complex valves that have disparate length scales and complex flow paths that include strong swirl, local recirculation zones/secondary flow effects. Hexahedral (structured), unstructured, and hybrid meshes are compared for accuracy and computational efficiency. Accuracy is determined using verification and validation techniques.

Daines, Russell↗
DOE OSTI2018

Computational modeling of proton acceleration with multi-picosecond and high energy, kilojoule, lasers

Here, we use computational modeling to investigate proton beam generation from kilojoule, multi-picosecond laser pulses pertinent to several recently commissioned, large-scale laser facilities. The dependencies of proton acceleration on electron source parameters including pulse duration, temperature, and flux are independently and systematically evaluated. Proton acceleration is found to depend not only on the source size and peak temperature of the injected electrons but also on the rate of increase for a more physical time-varying temperature. Simulations of a 10 ps, sub-relativistic intensity (8 × 10 17 W/cm 2 ) at 1 μm wavelength laser pulse show that energetic electrons generated within the expanding under-dense laser-produced plasma sustain the proton acceleration for ~20 ps. This results in 15 MeV energy gain of the protons, well above what would be predicted based on conventional intensity scalings or what has been observed with shorter pulses. Using this prolonged acceleration, a scheme consisting of a 1 ps and 10 ps double pulse is shown to further boost proton maximum energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Multi-scale computational modeling of residual stress in selective laser melting with uncertainty quantification

Selective laser melting (SLM) is a powder-based additive manufacturing technique which creates parts by fusing together successive layers of powder with a laser. The quality of produced parts is highly dependent on the proper selection of processing parameters, requiring significant testing and experimentation to determine parameters for a given machine and material. Computational modeling could potentially be used to shorten this process by identifying parameters through simulation. However, simulating complete SLM builds is challenging due to the difference in scale between the size of the particles and laser used in the build and the size of the part produced. Often, continuum models are employed which approximate the powder as a continuous medium to avoid the need to model powder particles individually. While computationally expedient, continuum models require as inputs effective material properties for the powder which are often difficult to obtain experimentally. Building on previous works which have developed methods for estimating these effective properties along with their uncertainties through the use of detailed models, this work presents a part scale continuum model capable of predicting residual thermal stresses in an SLM build with uncertainty estimates. Model predictions are compared to experimental measurements from the literature.

42 ENGINEERING↗
NASA NTRS2000

Temperature Distribution Within a Defect-Free Silicon Carbide Diode Predicted by a Computational Model

Most solid-state electronic devices diodes, transistors, and integrated circuits are based on silicon. Although this material works well for many applications, its properties limit its ability to function under extreme high-temperature or high-power operating conditions. Silicon carbide (SiC), with its desirable physical properties, could someday replace silicon for these types of applications. A major roadblock to realizing this potential is the quality of SiC material that can currently be produced. Semiconductors require very uniform, high-quality material, and commercially available SiC tends to suffer from defects in the crystalline structure that have largely been eliminated in silicon. In some power circuits, these defects can focus energy into an extremely small area, leading to overheating that can damage the device. In an effort to better understand the way that these defects affect the electrical performance and reliability of an SiC device in a power circuit, the NASA Glenn Research Center at Lewis Field began an in-house three-dimensional computational modeling effort. The goal is to predict the temperature distributions within a SiC diode structure subjected to the various transient overvoltage breakdown stresses that occur in power management circuits. A commercial computational fluid dynamics computer program (FLUENT-Fluent, Inc., Lebanon, New Hampshire) was used to build a model of a defect-free SiC diode and generate a computational mesh. A typical breakdown power density was applied over 0.5 msec in a heated layer at the junction between the p-type SiC and n-type SiC, and the temperature distribution throughout the diode was then calculated. The peak temperature extracted from the computational model agreed well (within 6 percent) with previous first-order calculations of the maximum expected temperature at the end of the breakdown pulse. This level of agreement is excellent for a model of this type and indicates that three-dimensional computational modeling can provide useful predictions for this class of problem. The model is now being extended to include the effects of crystal defects. The model will provide unique insights into how high the temperature rises in the vicinity of the defects in a diode at various power densities and pulse durations. This information also will help researchers in understanding and designing SiC devices for safe and reliable operation in high-power circuits.

Kuczmarski, Maria A.↗
NASA NTRS1986

Preliminary development of a global 3-D magnetohydrodynamic computational model for solar wind-cometary and planetary interactions

This is the final summary report by Resource Management Associates, Inc., of the first year's work under Contract No. NASW-4011 to the National Aeronautics and Space Administration. The work under this initial phase of the contract relates to the preliminary development of a global, 3-D magnetohydrodynamic computational model to quantitatively describe the detailed continuum field and plasma interaction process of the solar wind with cometary and planetary bodies throughout the solar system. The work extends a highly-successful, observationally-verified computational model previously developed by the author, and is appropriate for the global determination of supersonic, super-Alfvenic solar wind flows past planetary obstacles. This report provides a concise description of the problems studied, a summary of all the important research results, and copies of the publications.

Stahara, S. S.↗
NASA NTRS1980

Computational models for the viscous/inviscid analysis of jet aircraft exhaust plumes

Computational models which analyze viscous/inviscid flow processes in jet aircraft exhaust plumes are discussed. These models are component parts of an NASA-LaRC method for the prediction of nozzle afterbody drag. Inviscid/shock processes are analyzed by the SCIPAC code which is a compact version of a generalized shock capturing, inviscid plume code (SCIPPY). The SCIPAC code analyzes underexpanded jet exhaust gas mixtures with a self-contained thermodynamic package for hydrocarbon exhaust products and air. A detailed and automated treatment of the embedded subsonic zones behind Mach discs is provided in this analysis. Mixing processes along the plume interface are analyzed by two upgraded versions of an overlaid, turbulent mixing code (BOAT) developed previously for calculating nearfield jet entrainment. The BOATAC program is a frozen chemistry version of BOAT containing the aircraft thermodynamic package as SCIPAC; BOATAB is an afterburning version with a self-contained aircraft (hydrocarbon/air) finite-rate chemistry package. The coupling of viscous and inviscid flow processes is achieved by an overlaid procedure with interactive effects accounted for by a displacement thickness type correction to the inviscid plume interface.

Dash, S. M.↗
DOE OSTI2013

Computational model for autophagic vesicle dynamics in single cells

Macroautophagy (autophagy) is a cellular recycling program essential for homeostasis and survival during cytotoxic stress. This process, which has an emerging role in disease etiology and treatment, is executed in four stages through the coordinated action of more than 30 proteins. An effective strategy for studying complicated cellular processes, such as autophagy, involves the construction and analysis of mathematical or computational models. When developed and refined from experimental knowledge, these models can be used to interrogate signaling pathways, formulate novel hypotheses about systems, and make predictions about cell signaling changes induced by specific interventions. Here, we present the development of a computational model describing autophagic vesicle dynamics in a mammalian system. We used time-resolved, live-cell microscopy to measure the synthesis and turnover of autophagic vesicles in single cells. The stochastically simulated model was consistent with data acquired during conditions of both basal and chemically induced autophagy. The model was tested by genetic modulation of autophagic machinery and found to accurately predict vesicle dynamics observed experimentally. Furthermore, the model generated an unforeseen prediction about vesicle size that is consistent with both published findings and our experimental observations. Taken together, this model is accurate and useful and can serve as the foundation for future efforts aimed at quantitative characterization of autophagy.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2023

Modeling and Simulation Credibility Assessments of Whole-Body Finite Element Computational Models for Use in NASA Extravehicular Activity Applications

Computational finite element (FE) models are used in suited astronaut injury risk assessments; however, these models’ verification, validation, and credibility (VV&C) procedures for simulating injuries in altered gravity environments are limited. Our study conducts VV&C assessments of THUMS and Elemance whole-body FE models for predicting suited astronaut injury biomechanics using eight credibility factors, as per NASA-STD-7009A. Credibility factor ordinal scores are assigned by reviewing existing documentation describing VV&C practices, and credibility sufficiency thresholds are assigned based on input from subject matter experts. Our results show the FE models are credible for suited astronaut injury investigation in specific ranges of kinematic and kinetic conditions correlating to highway and contact sports events. Nevertheless, these models are deficient when applied outside these ranges. Several credibility elevation strategies are prescribed to improve models’ credibility for the NASA-centric application domain.

Finite Element↗
NASA NTRS2023

Modeling and simulation credibility assessments of whole-body finite element computational models for use in NASA extravehicular activity applications

Computational finite element (FE) models are used in suited astronaut injury risk assessments; however, these models’ verification, validation, and credibility (VV&C) procedures for simulating injuries in altered gravity environments are limited. Our study conducts VV&C assessments of THUMS and Elemance whole-body FE models for predicting suited astronaut injury biomechanics using eight credibility factors, as per NASA-STD-7009A. Credibility factor ordinal scores are assigned by reviewing existing documentation describing VV&C practices, and credibility sufficiency thresholds are assigned based on input from subject matter experts. Our results show the FE models are credible for suited astronaut injury investigation in specific ranges of kinematic and kinetic conditions correlating to highway and contact sports events. Nevertheless, these models are deficient when applied outside these ranges. Several credibility elevation strategies are prescribed to improve models’ credibility for the NASA-centric application domain.

Finite Element↗
NASA NTRS1979

Computer modeling of events in the inner magnetosphere

The first effort at computer simulating the behavior of the inner magnetosphere during a substorm-type event on 19 September 1976 was completed. The computer model simulates many aspects of the behavior of the closed-field-line portion of the earth's magnetosphere, and the auroral and subauroral ionosphere. For these regions, the program self-consistently computes electric fields, electric currents, hot-plasma densities, plasma flow velocities and other parameters. Highlights of the results of our event simulation are presented. Predicted electric fields for several times during the event agree reasonably well with corresponding data from satellite S3-2. Detailed discussion is presented for a case of rapid subauroral flow that was observed on one S3-2 pass and is predicted by the computer runs. The computed global distribution of Birkeland current agrees reasonably well with the observations of Iijima and Potemra.

Harel, M.↗
DOE OSTI2022

People who inject drugs in metropolitan Chicago: A meta-analysis of data from 1997-2017 to inform interventions and computational modeling toward hepatitis C microelimination

Progress toward hepatitis C virus (HCV) elimination in the United States is not on track to meet targets set by the World Health Organization, as the opioid crisis continues to drive both injection drug use and increasing HCV incidence. A pragmatic approach to achieving this is using a microelimination approach of focusing on high-risk populations such as people who inject drugs (PWID). Computational models are useful in understanding the complex interplay of individual, social, and structural level factors that might alter HCV incidence, prevalence, transmission, and treatment uptake to achieve HCV microelimination. However, these models need to be informed with realistic sociodemographic, risk behavior and network estimates on PWID. We conducted a meta-analysis of research studies spanning 20 years of research and interventions with PWID in metropolitan Chicago to produce parameters for a synthetic population for realistic computational models (e.g., agent-based models). We then fit an exponential random graph model (ERGM) using the network estimates from the meta-analysis in order to develop the network component of the synthetic population.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Mechanistic insights into metal, nitrogen doped carbon catalysts for oxygen reduction: progress in computational modeling

We report metal and nitrogen doped carbon materials (denoted as M–N–C) synthesized through high-temperature pyrolysis have been found to exhibit activity for oxygen reduction reaction (ORR) approaching that of Pt and electrochemical stability higher than previous MN 4 -containing macrocyclic molecular catalysts. Tremendous efforts have thus been devoted to the advancement of M–N–C catalysts as an economical alternative to Pt-based catalysts for proton exchange membrane fuel cell cathodes with a focus on simultaneously improving activity and stability. To this end, novel computational modeling techniques have been developed and applied to acquire knowledge crucial for accelerating the pace of M–N–C catalyst development. In this review, recent progress in computational method development, as well as the predictions of chemical structure of active sites, reaction pathways, ORR kinetics, and catalyst stability in electrochemical environments, are critically surveyed. Moreover, the crucial role of computational modeling to elucidate the functional mechanism of M–N–C catalysts for ORR in acid media and enable rational design of M–N–C catalysts is discussed with a visionary outlook for the field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1995

Operation of the computer model for direct atomic oxygen exposure of Earth satellites

One of the primary causes of material degradation in low Earth orbit (LEO) is exposure to atomic oxygen. When atomic oxygen molecules collide with an orbiting spacecraft, the relative velocity is 7 to 8 km/sec and the collision energy is 4 to 5 eV per atom. Under these conditions, atomic oxygen may initiate a number of chemical and physical reactions with exposed materials. These reactions contribute to material degradation, surface erosion, and contamination. Interpretation of these effects on materials and the design of space hardware to withstand on-orbit conditions requires quantitative knowledge of the atomic oxygen exposure environment. Atomic oxygen flux is a function of orbit altitude, the orientation of the orbit plan to the Sun, solar and geomagnetic activity, and the angle between exposed surfaces and the spacecraft heading. We have developed a computer model to predict the atomic oxygen exposure of spacecraft in low Earth orbit. The application of this computer model is discussed.

Bourassa, R. J.↗