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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hydropower Evaluation Framework for Wildfire Resilient Microgrids

This paper presents a framework for characterizing hydropower plants based on plant and site attributes, assessing their feasibility to function within microgrids during periods of wildfire-induced outages. A set of nine metrics is developed to assign scores to hydropower plants, considering their suitability for forming wildfire-resilient microgrids, their capability to operate within such microgrids, and their simulated performance during wildfire events. A comprehensive database is constructed, comparing hydropower plants according to their suitability and capability metrics. To evaluate the performance score of a specific hydropower plant, namely the Hills Creek plant situated in a wildfire-prone region of Oregon, a case study is conducted, simulating a wildfire scenario. The results of steady-state and dynamic simulations demonstrate that the Hills Creek hydropower plant can effectively provide crucial microgrid services and power nearby communities during a prolonged wildfire-related outages.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1974

Simulation verification techniques study. Subsystem simulation validation techniques

Techniques for validation of software modules which simulate spacecraft onboard systems are discussed. An overview of the simulation software hierarchy for a shuttle mission simulator is provided. A set of guidelines for the identification of subsystem/module performance parameters and critical performance parameters are presented. Various sources of reference data to serve as standards of performance for simulation validation are identified. Environment, crew station, vehicle configuration, and vehicle dynamics simulation software are briefly discussed from the point of view of their interfaces with subsystem simulation modules. A detailed presentation of results in the area of vehicle subsystems simulation modules is included. A list of references, conclusions and recommendations are also given.

Duncan, L. M.↗
DOE OSTI2024

On the Statistical Mechanics of Mass Accommodation at Liquid–Vapor Interfaces

Here we propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and molecular dynamics simulations that are replete with them. In particular, we develop an effective single particle equation of motion capable of describing the physical processes that determine thermal and mass accommodation probabilities. The effective equation is parametrized with quantities that vary through space away from the liquid-vapor interface. Of particular importance in describing the early time dynamics is the spatially dependent friction, for which we propose a numerical scheme to evaluate from molecular simulation. Taken together with potentials of mean force computable with importance sampling methods, we illustrate how to compute the mass accommodation coefficient and residence time distribution. Throughout, we highlight the case of ozone adsorption in aqueous solutions and its dependence on electrolyte composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Harnessing the Digital Transformation for Development of Electrified Aircraft Propulsion Control Systems

Hybrid electric aircraft propulsion is an emerging technology that presents a variety of potential benefits along with technical integration challenges. Developing these new propulsion architectures with their complex control systems, and ultimately proving their benefit, is a multistep process that goes from concept, to analysis, to dynamic simulation, to hardware in the loop testing, to full scale testing and beyond. This effort is being revolutionized and indeed enabled by new digital tools that support the increasing technology readiness level throughout the maturation process. NASA has developed and made available a suite of digital tools that ease the path from concept to implementation. The three packages are the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS), the Electrical Modeling and Thermal Analysis Toolbox (EMTAT), and the Thermal Systems Analysis Toolbox (TSAT). These tools are interactive, complementary, and compatible with each other. T-MATS is a modular thermodynamic modeling framework designed for creating custom component level models of jet engines. EMTAT is a modeling framework used to simulate a variety of power electronic devices, using both physics-based and power flow calculations. TSAT is a framework for modeling and analysis of dynamic heat transfer. These packages all consist of graphical, drag-and-drop, parameterizable building blocks representing various components of the system to be modeled, e.g., compressors, turbines, motors, energy storage devices, etc. They are designed to enable the user to model and simulate the end-to-end dynamic operation of a hybrid powertrain at the timescale of the turbomachinery, capturing mechanical, electrical, and thermal interactions. This paper will describe through multiple examples how these tools have been used successfully in several of the early stages of hybrid electric propulsion system development, from the initial system modeling to real-time interactive pilot-in-the-loop simulation to physical hardware-in-the-loop testing, each step bringing the technology closer to fruition.

Hybrid electric propulsion↗
NASA NTRSDate not supplied

Harnessing the Digital Transformation for Development of Hybrid Electric Aircraft Propulsion Control Systems

Hybrid electric aircraft propulsion is an emerging technology that presents a variety of potential benefits along with technical integration challenges. Developing these new propulsion architectures with their complex control systems, and ultimately proving their benefit, is a multistep process that goes from concept, to analysis, to dynamic simulation, to hardware in the loop testing, to full scale testing and beyond. This effort is being revolutionized and indeed enabled by new digital tools that support the increasing technology readiness level throughout the maturation process. NASA has developed and made available a suite of digital tools that ease the path from concept to implementation. The three packages are the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS), the Electrical Modeling and Thermal Analysis Toolbox (EMTAT), and the Thermal Systems Analysis Toolbox (TSAT). These tools are interactive, complementary, and compatible with each other. T-MATS is a modular thermodynamic modeling framework designed for creating custom component level models of jet engines. EMTAT is a modeling framework used to simulate a variety of power electronic devices, using both physics-based and power flow calculations. TSAT is a framework for modeling and analysis of dynamic heat transfer. These packages all consist of graphical, drag-and-drop, parameterizable building blocks representing various components of the system to be modeled, e.g., compressors, turbines, motors, energy storage devices, etc. They are designed to enable the user to model and simulate the end-to-end dynamic operation of a hybrid powertrain at the timescale of the turbomachinery, capturing mechanical, electrical, and thermal interactions. This paper will describe through multiple examples how these tools have been used successfully in several of the early stages of hybrid electric propulsion system development, from the initial system modeling to real-time interactive pilot-in-the-loop simulation to physical hardware-in-the-loop testing, each step bringing the technology closer to fruition.

Electrified Propulsion↗
DOE OSTI2022

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. Far-from-equilibrium quantum simulations reveal a marked photo-induced change in the electronic energy landscape and resulting cross-over from ferroelectric to octahedral tilting topological dynamics within picoseconds. The coupling and frustration of these dynamics, in turn, create topological defects in the form of polar strings. The demonstrated nexus of multiscale quantum simulation and machine learning will boost not only the emerging field of ferroelectric topotronics but also broader optoelectronic applications.

36 MATERIALS SCIENCE↗
NASA NTRS2023

Harnessing the Digital Transformation for Development of Electrified Aircraft Propulsion Control Systems

Hybrid electric aircraft propulsion is an emerging technology that presents a variety of potential benefits along with technical integration challenges. Developing these new propulsion architectures with their complex control systems, and ultimately proving their benefit, is a multistep process. This process includes concept development and analysis, dynamic simulation, hardware-in-the-loop testing, full-scale testing, and so on. This effort is being revolutionized and indeed enabled by new digital tools that support increasing the technology readiness level throughout the maturation process. As part of this Digital Transformation, NASA has developed a suite of publicly available digital tools that facilitate the path from concept to implementation. This paper describes the NASA-developed tools and puts them in the context of control system development for hybrid electric aircraft propulsion. The three MATLAB®-based software packages are the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS), the Electrical Modeling and Thermal Analysis Toolbox (EMTAT), and the Thermal Systems Analysis Toolbox (TSAT). These tools are interactive, complementary, and compatible with each other. T-MATS is a modular thermodynamic modeling framework designed for creating custom component level models of jet engines. EMTAT is a modeling framework used to simulate a variety of power electronic devices, using both physics-based and power flow calculations. TSAT is a framework for modeling and analysis of dynamic heat transfer. These packages all consist of graphical, drag-and-drop, parameterizable building blocks representing various components of the system to be modeled, e.g., compressors, turbines, motors, energy storage devices, etc. They are designed to enable the user to model and simulate the end-to-end dynamic operation of a hybrid electric gas turbine engine powertrain at the timescale of the turbomachinery, capturing mechanical, electrical, and thermal interactions. This paper demonstrates through multiple examples how these tools have been used successfully in a variety of applications, including several of the early stages of hybrid electric gas turbine engine propulsion system development, from the initial system modeling to real-time interactive pilot-in-the-loop simulation to physical hardware-in-the-loop testing, each step bringing the technology closer to fruition.

hybrid electric propulsion↗
NASA NTRSDate not supplied

Advanced Supersonic Parachute Inflation Research and Experiment-2 (ASPIRE2) Flight Mechanics Modeling and Simulation

Introduction: The Advanced Supersonic Para-chute Inflation Research Experiment-2 (ASPIRE2) program is a sounding rocket flight test to be conducted at Wallops Island, VA in early 2025. This program is a risk mitigation exercise for the Mars Sample Retrieval Lander (MSRL) program and builds upon the success of the 2017 & 2018 ASPIRE program, [1,2]. While the ASPIRE program certified the strengthened 21.5 m diameter disk-gap-band (DGB) deployed at Mach 1.7, ASPIRE2 will certify a 24 m diameter DGB deployed at Mach 2.1. The need to certify this increased parachute performance is driven the increased lander mass for MSRL; over 50% increase in comparison to M2020. Modeling: Like its predecessor, ASPIRE2 is developing a multi-body flight dynamics simulation to predict parachute dynamics and aide in designing the flight test that will target Mars-relevant flight conditions, as shown in Figure 1. This work de-scribes the parachute modeling, flight mechanics simulations (from payload separation to splash-down), and design trades used to prepare for the 2025 ASPIRE2 flight. Discussed herein are comparisons between ASPIRE and ASPIRE2, noting key differences in the parachute modeling and vehicle configuration. A study on the attitude control system performance impacts with respect to payload section design will also be presented. This work will quantify the pre-flight parachute performance in the presence of uncertainties, such as those associated with the separation from the sounding rocket, atmosphere, the parachute system, and vehicle mass. The pre-flight predictions will include Monte Carlo analyses, powered by the flight mechanics simulations to show the ASPIRE2 vehicle performance in meeting program requirements on parachute deployment conditions (Mach & dynamic pressure), parachute loads, vehicle attitude at key milestones, and the vehicle splashdown conditions.

Entry Descent and Landing↗
DOE OSTI2024

Effect of layer bending on montmorillonite hydration and structure from molecular simulation

Conceptual models of smectite hydration include planar (flat) clay layers that undergo stepwise expansion as successive monolayers of water molecules fill the interlayer regions. However, X-ray diffraction (XRD) studies indicate the presence of interstratified hydration states, suggesting non-uniform interlayer hydration in smectites. Additionally, recent theoretical studies have shown that clay layers can adopt bent configurations over nanometer-scale lateral dimensions with minimal effect on mechanical properties. Therefore, in this study we used molecular simulations to evaluate structural properties and water adsorption isotherms for montmorillonite models composed of bent clay layers in mixed hydration states. Results are compared with models consisting of planar clay layers with interstratified hydration states (e.g. 1W–2W). The small degree of bending in these models (up to 1.5 Å of vertical displacement over a 1.3 nm lateral dimension) had little or no effect on bond lengths and angle distributions within the clay layers. Except for models that included dry states, porosities and simulated water adsorption isotherms were nearly identical for bent or flat clay layers with the same averaged layer spacing. Similar agreement was seen with Na- and Ca-exchanged clays. In conclusion, while the small bent models did not retain their configurations during unconstrained molecular dynamics simulation with flexible clay layers, we show that bent structures are stable at much larger length scales by simulating a 41.6×7.1 nm 2 system that included dehydrated and hydrated regions in the same interlayer.

58 GEOSCIENCES↗
DOE OSTI2025

Stockmayer fluid simulations for viscosity and glass transition temperature of ionic liquids

We develop a Stockmayer fluid model for molecular dynamics simulations of ionic liquids that captures molecular polarization, ionic conductivity, viscosity, and glass transition temperature, using ethylammonium nitrate (EAN) as an example. The ions in EAN are treated as spheres interacting via the Lennard-Jones potential with an embedded point charge and a permanent dipole moment. We show that our simulation results for EAN are consistent with experimental data and then explore the effects of the molecular parameters on the viscosity of ionic liquids. Our results indicate that viscosity monotonically increases with ionic charge and dipole moment but non-monotonically changes with ionic diameter (or molar volume). This non-monotonic trend arises from the competition among the electrostatic interactions, molecular packing, and size asymmetry between the cation and anion. In conclusion, our model also shows that long-lived ion pairs result in higher viscosities.

Coarse-grained simulations↗
DOE OSTI2020

Interfacial solvation and slow transport of hydrated excess protons in non-ionic reverse micelles

This work employs molecular dynamics simulations to investigate the solvation and transport properties of hydrated excess protons (with a hydronium-like core structure) in non-ionic Igepal CO-520 reverse micelles of various sizes in a non-polar solvent. Multiscale Reactive Molecular Dynamics (MS-RMD) simulations were used to describe vehicular and hopping diffusion during the proton transport process. As detailed herein, an excess proton shows a marked tendency to localize in the interfacial region of micellar water pools. Slow proton transport was observed which becomes faster with increasing micellar size. Further analysis reveals that the slow diffusion of an excess proton is a combined result of slow water diffusion and the low proton hopping rate. This study also confirms that a low proton hopping rate in reverse micelles stems from the interfacial solvation of hydrated excess protons and the immobilization of interfacial water. The low water density in the interfacial region makes it difficult to form a complete hydrogen bond network near the hydrated excess proton, and therefore locks in the orientation of hydrated proton cations. The immobilization of the interfacial water also slows the relaxation of the overall hydrogen bond network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites

Water appears by design or as impurities in many important reactive systems. For those catalyzed by porous solid acids, such as widely used zeolites, experimentally quantifying the amount or elucidating the structure of adsorbed water clusters at reaction conditions is challenging, while computational studies (e.g., first-principles molecular dynamics simulations) often need to assume the loading to examine solvation effects. Furthermore, we perform first-principles grand-canonical simulations to predict water adsorption to H-ZSM-5 zeolites under specified experimental conditions. Presampling with inexpensive force fields and a pool-based parallelization algorithm are used to improve simulation efficiency, while molecular dynamics is used to sample configurations involving hydronium species. We observe that H + exchange dramatically increases the hydrophilicity of zeolite MFI and an appreciable amount of water is present at very low relative humidities. At all conditions examined, the zeolitic protons are found to dissociate readily from the surface basic sites and become mobile by participating in the hydrogen-bonded chains of adsorbed water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb

Dislocation climb is an important high temperature process in metals plasticity, responsible for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interacting with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emission, all of which involve thermal activation. The existing thermodynamically consistent models for climb are generally formulated in a continuum framework, through the definition of effective defect fluxes and climb propensities in response to thermodynamic driving forces. However, the point-wise discrete nature of vacancies (and/or self-interstitials) confers a highly discrete nature to the climb dynamics, which is also strongly affected by elastic forces. The combination of discreteness, thermal activation, and elasticity makes this process too challenging for direct atomistic methods such as molecular dynamics. Here we develop a kinetic Monte Carlo model that captures vacancy generation and transport kinetics acting in conjuction with the evolving elastic fields provided by discrete dislocation dynamics simulations. The two models are coupled via the applied stresses and stress gradients generated by dislocation structures at vacancy locations. Our simulations reveal two surprising results. First that climb is dominated by vacancy emission even when the background vacancy concentration is much higher than the equilibrium one. And, second, that climb velocities might be much faster than otherwise believed when one uses the classical theories of climb. These effects are due to the locality of vacancy-dislocation processes, which are not captured in classical treatments that assume smooth vacancy fluxes and homogeneous concentrations. We apply the method to study elementary climb processes in body-centered cubic iron and furnish climb mobility functions to be used in parametric dislocation dynamics and/or crystal plasticity simulations. Here, we apply the technique to study non-conservative plastic bypass of spherical precipitates by edge dislocations and point out the differences between our discrete approach and existing continuum formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Charge regulation effects on colloidal mixture nanoparticles

Changes in pH within a system containing dissociable sites affect the protonation and deprotonation of these groups, thereby influencing their physical properties. In response, the system modifies their surface charge, affecting electrostatic interactions, aggregation, stability, and structural behavior. Although the pH can be tuned in experiments, it is difficult to model this phenomenon using simulations or theoretical approaches. Here, we perform hybrid Monte Carlo-molecular dynamics simulations to model charge regulation effects in an equimolar colloidal charged system. We compare charge regulation effects with those of a system in which the charges of colloidal nanoparticles are not dissociable. The comparison between the two cases modifies the phase diagram, and it changes the volume fraction where a percolation network of nanoparticles is found. Charge regulation is found to destroy network formation, as the charge in the nanoparticles is modified because of the cooperativity dependency of the degree of charge dissociation sites among the nanoparticles favoring cluster formation. Furthermore, our work suggests that the ionic and/or electronic conductivity in functionalized nanoparticles can be modified by changing pH values. It also guides the experimental design of oppositely charged nanoparticles as inks for 3D printing processes.

Classical statistical mechanics↗
NASA NTRS1989

Recursive multibody dynamics and discrete-time optimal control

A recursive algorithm is developed for the solution of the simulation dynamics problem for a chain of rigid bodies. Arbitrary joint constraints are permitted, that is, joints may allow translational and/or rotational degrees of freedom. The recursive procedure is shown to be identical to that encountered in a discrete-time optimal control problem. For each relevant quantity in the multibody dynamics problem, there exists an analog in the context of optimal control. The performance index that is minimized in the control problem is identified as Gibbs' function for the chain of bodies.

Deleuterio, G. M. T.↗
NASA NTRS2014

Grid Sensitivity Study for Slat Noise Simulations

The slat noise from the 30P/30N high-lift system is being investigated through computational fluid dynamics simulations in conjunction with a Ffowcs Williams-Hawkings acoustics solver. Many previous simulations have been performed for the configuration, and the case was introduced as a new category for the Second AIAA workshop on Benchmark problems for Airframe Noise Configurations (BANC-II). However, the cost of the simulations has restricted the study of grid resolution effects to a baseline grid and coarser meshes. In the present study, two different approaches are being used to investigate the effect of finer resolution of near-field unsteady structures. First, a standard grid refinement by a factor of two is used, and the calculations are performed by using the same CFL3D solver employed in the majority of the previous simulations. Second, the OVERFLOW code is applied to the baseline grid, but with a 5th-order upwind spatial discretization as compared with the second-order discretization used in the CFL3D simulations. In general, the fine grid CFL3D simulation and OVERFLOW calculation are in very good agreement and exhibit the lowest levels of both surface pressure fluctuations and radiated noise. Although the smaller scales resolved by these simulations increase the velocity fluctuation levels, they appear to mitigate the influence of the larger scales on the surface pressure. These new simulations are used to investigate the influence of the grid on unsteady high-lift simulations and to gain a better understanding of the physics responsible for the noise generation and radiation.

Lockard, David P.↗
NASA NTRS2015

Influence of Spanwise Boundary Conditions on Slat Noise Simulations

The slat noise from the 30P/30N high-lift system is being investigated through computational fluid dynamics simulations with the OVERFLOW code in conjunction with a Ffowcs Williams-Hawkings acoustics solver. In the present study, two different spanwise grids are being used to investigate the effect of the spanwise extent and periodicity on the near-field unsteady structures and radiated noise. The baseline grid with periodic boundary conditions has a short span equal to 1/9th of the stowed chord, whereas the other, longer span grid adds stretched grids on both sides of the core, baseline grid to allow inviscid surface boundary conditions at both ends. The results indicate that the near-field mean statistics obtained using the two grids are similar to each other, as are the directivity and spectral shapes of the radiated noise. However, periodicity forces all acoustic waves with less than one wavelength across the span to be two-dimensional, without any variation in the span. The spanwise coherence of the acoustic waves is what is needed to make estimates of the noise that would be radiated from realistic span lengths. Simulations with periodic conditions need spans of at least six slat chords to allow spanwise variation in the low-frequencies associated with the peak of broadband slat noise. Even then, the full influence of the periodicity is unclear, so employing grids with a fine, central region and highly stretched meshes that go to slip walls may be a more efficient means of capturing the spanwise decorrelation of low-frequency acoustic phenomena.

Lockard, David P.↗
DOE OSTI2024

A model for trapping and re-solution regarding intra-granular bubbles in UO 2 , linked to atomic-scale simulations

In the literature, a clear definition of the irradiation re-solution frequency of gas from bubbles in the UO 2 fuel is absent. Moreover, for intra-granular bubbles, a detailed calculation of the cumulated displaced gas quantities in function of the distance from the radius of the bubble after a re-solution event has never been published. The assessment of these two elements is very useful if we want to increase the adherence of fission gas release codes to our present knowledge of the behavior of fission gases. Hence, we suggest to link the definition of the re-solution frequency to atomic-scale simulations. Furthermore, we present the cumulated displaced gas quantities obtained from Molecular Dynamics calculations, from which we have derived a re-solution profile that can be exploited to better consider the irradiation re-solution phenomenon inside Fission Gas Release codes. On top of that, we have built a new trapping/re-solution model for intra-granular bubbles linked to Molecular Dynamics simulations that can be easily incorporated into Fission Gas Release codes. In conclusion, we also check that the model is properly built through the comparison of the new model against a reference.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗