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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Macro-micro multiscale modeling to assist the design of HPDC Al castings microstructure and alloys for EV super-large body structures (Phase 1)

Implementation of High Pressure Die Casting (HPDC) Aluminum (Al) body structures for high volume electrified vehicles (EV) to improve electric efficiency remains a key strategy within many original equipment manufacturer (OEM)s. In addition to high strength for safety requirements, superior Self-Piercing Riveting (SPR) performance is demanded for HPDC Al alloys to be compatible with high volume SPR joining. In this work, it is proposed to extend and validate an existing Contractor finite element multiscale macro-micro modeling approach to quantify the influence of the microstructure of HPDC alloys on the fracture strain/displacement under 3-point bend and clinch testing. The success of this work will allow to replace solution treatment stage with low energy consumption heat treatment (HT) processes, or to design new non heat treatable (NHT) HPDC Al alloys to eliminate HT requirements. Ultimately, this project will facilitate the application of HPDC Al alloys for super-large vehicle structures to significantly reduce vehicle weight, and thus improving energy efficiency. The purpose of this project is to extend and validate an existing finite element code, which is based on the Contractor developed macro-micro multi-scale modeling approach, to numerically simulate the three-point bending and clinch test and study the influences of material microstructural characteristics and phase properties on the rivetability. The macro-micro modeling approach begins with a sample scale model and identify the location, which is mostly prone to failure, the deformation history of the boundaries of that location calculated will be used to drive a microstructure-based sub-models where the material microstructure and microscale properties are considered. Using this approach, the wrap-bending failure for two Al alloys are correctly predicted for the first time. This will start with phase I effort of building a framework of macro-micro three point bending test and clinch test of Al10SiMgMn HPDC alloy in the as-cast and T7 heat treated conditions. Those results will then be validated with experimental test results. The phase II effort will involve the utilization of the knowledge learned in phase I to establish the quantitative correlation between the microstructure characteristics and the riveting performance, which will be further used to guide the optimization of HPDC Al alloy microstructure using heat treatment process to achieve sufficient rivetability to join large thin-wall HPDC alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Glass shell manufacturing in space

Highly-uniform, hollow glass spheres, which are used for inertial-confinement fusion targets, are formed from metal-organic gel powder feedstock in a drop-tower furnace. The modelling of this gel-to-sphere transformation has consisted of three phases: gel thermochemistry, furnance-to-gel heat transfer, and gravity-driven degradation of the concentricity of the molten shell. The heat transfer from the furnace to the free-falling gel particle was modelled with forced convection. The gel mass, dimensions, and specific heat as well as furnace temperature profile and furnace gas conductivity, were controlled variables. This model has been experimentally verified. In the third phase, a mathematical model was developed to describe the gravity-driven degradation of concentricity in molten glass shells.

Nolen, R. L.↗
NASA NTRS1990

Modelling high data rate communication network access protocol

Modeling of high data rate communication systems is different from the low data rate systems. Three simulations were built during the development phase of Carrier Sensed Multiple Access/Ring Network (CSMA/RN) modeling. The first was a model using SIMCRIPT based upon the determination and processing of each event at each node. The second simulation was developed in C based upon isolating the distinct object that can be identified as the ring, the message, the node, and the set of critical events. The third model further identified the basic network functionality by creating a single object, the node which includes the set of critical events which occur at the node. The ring structure is implicit in the node structure. This model was also built in C. Each model is discussed and their features compared. It should be stated that the language used was mainly selected by the model developer because of his past familiarity. Further the models were not built with the intent to compare either structure or language but because the complexity of the problem and initial results contained obvious errors, so alternative models were built to isolate, determine, and correct programming and modeling errors. The CSMA/RN protocol is discussed in sufficient detail to understand modeling complexities. Each model is described along with its features and problems. The models are compared and concluding observations and remarks are presented.

Khanna, S.↗
NASA NTRS2020

Chrono-Validation of Near-Real-Time Landslide Susceptibility Models via Plugin Statistical Simulations

The idea behind any validation scheme in landslide susceptibility studies is to test whether a model calibrated on a certain data can predict an unknown dataset of the same nature (landslide presences/absences and covariates). Almost the entirety of landslide susceptibility studies are validated by subsetting a single dataset into a training and test sets. This dataset usually corresponds either to event-specific or to historical inventories. Very rarely, a multi-temporal inventory is available and, in the few cases where this condition is met, the validation practices involve training a model on a specific landslide inventory, deriving a single predictive equation and validating it on a subsequent landslide inventory. This commonly leads landslide predictive studies, even those with a strong statistical rigor, to neglect the uncertainty estimation in their modeling scheme. In statistics, validation can also be performed via statistical simulations. This means that after fitting a given model, one can generate any number of predictive functions and test their predictive skills on any type and number of unknown datasets. In this work, we take a similar direction and we apply it to model and validate three separate co-seismic inventories, including an uncertainty estimation phase. We mapped these inventories within the same area in Indonesia, for three earthquakes occurred in 2012, 2017 and 2018. Specifically, we build three event-specific Bayesian Generalize Additive Models of the binomial family. From each model we then simulate 1000 predictive realizations over the remaining two inventories, by using a plug-in scheme where all the morphometric covariates are kept fixed and only the ground motion is replaced according to the prediction target. By doing so, we introduce a new analytical tool for near-real-time landslide predictive purposes, which is able to produce a probabilistic model which stands in between the definitions of susceptibility and hazard. In fact, our model is able to accurately estimate “where” and “when” - although not “how frequently” - landslide have occurred by featuring the multitemporal information of the trigger. In our findings, the simulations are quite similar to the fitted models; and the nine combinations we analyse produce excellent performance. This result confirms the assumption that “the past is the key to the future”, as we show that the relative contribution of each variable and their interactions in each probabilistic model remains practically the same across temporal replicates. This information is not trivial because it supports the routines implemented in global near-real-time applications.

Temporal validation↗
NASA NTRS1996

Computer Simulation of Spatial Arrangement and Connectivity of Particles in Three-Dimensional Microstructure: Application to Model Electrical Conductivity of Polymer Matrix Composite

Computer simulation is a powerful tool for analyzing the geometry of three-dimensional microstructure. A computer simulation model is developed to represent the three-dimensional microstructure of a two-phase particulate composite where particles may be in contact with one another but do not overlap significantly. The model is used to quantify the "connectedness" of the particulate phase of a polymer matrix composite containing hollow carbon particles in a dielectric polymer resin matrix. The simulations are utilized to estimate the morphological percolation volume fraction for electrical conduction, and the effective volume fraction of the particles that actually take part in the electrical conduction. The calculated values of the effective volume fraction are used as an input for a self-consistent physical model for electrical conductivity. The predicted values of electrical conductivity are in very good agreement with the corresponding experimental data on a series of specimens having different particulate volume fraction.

Louis, P.↗
NASA NTRS2017

Modeling Two-Phase Flow and Vapor Cycles Using the Generalized Fluid System Simulation Program

This work presents three new applications for the general purpose fluid network solver code GFSSP developed at NASA's Marshall Space Flight Center: (1) cooling tower, (2) vapor-compression refrigeration system, and (3) vapor-expansion power generation system. These systems are widely used across engineering disciplines in a variety of energy systems, and these models expand the capabilities and the use of GFSSP to include fluids and features that are not part of its present set of provided examples. GFSSP provides pressure, temperature, and species concentrations at designated locations, or nodes, within a fluid network based on a finite volume formulation of thermodynamics and conservation laws. This paper describes the theoretical basis for the construction of the models, their implementation in the current GFSSP modeling system, and a brief evaluation of the usefulness of the model results, as well as their applicability toward a broader spectrum of analytical problems in both university teaching and engineering research.

Smith, Amanda D.↗
DOE OSTI2021

Barriers to carriers: faults and recombination in non-stoichiometric perovskite scintillators

Abstract Tuning the efficiency and speed of charge carrier recombination in inorganic scintillators can potentially improve their performance in diverse applications. Recent work suggests that this maybe be achieved via a two-phase scintillator AB that naturally phase separates into A -rich and B -rich domains. In addition, a favorable electronic structure and band-edge alignment such that the charge carriers are confined or are thermodynamically driven to preferentially accumulate in one of the two domains, might lead to an improved radiative recombination rate. Here, we use density functional theory computations and ab initio molecular dynamics (AIMD), including non-adiabatic molecular dynamics (NAMD) simulations, to examine an alternative phase structure and its potential impact on recombination. Using a model perovskite SrTiO $$_3$$ 3 system with one-, two- and three-dimensional Ruddlesden–Popper (RP) phases, we demonstrate that RP faults induce band structure changes in the material that can act as barriers to carrier transport. Our AIMD/NAMD simulations indicate competing effects of a lower mean free path (potentially enhancing the desired radiative recombination and overall scintillating efficiency) and faster non-radiative recombination (undesired) due to enhanced electron–phonon coupling in the faulted system. Full exploitation of such a rational design approach would require tuning of the effective scintillation efficiency by varying the perovskite chemistry using appropriate arrangements of RP faults in the bulk material. Finally, other effects, such as the tendency of point defects to segregate at the interface, that might affect the overall performance, are briefly discussed. We expect the basic results found here to apply to other nanostructured scintillators. Graphical Abstract

36 MATERIALS SCIENCE↗
NASA NTRS1974

Tricritical points in multicomponent fluid mixtures

In view of experimental considerations, we give a model-independent argument that the novel tricritical points in multicomponent fluid mixtures, where three phases simultaneously become critical, are points on the boundary of a single two-dimensional surface of critical points. This result is corroborated by the Landau model suggested by Griffiths. The relationship between these tricritical points and the complex 'higher-order' critical points proposed to exist in certain magnetic systems is elucidated.

Hankey, A.↗
DOE OSTI2020

Validation and application of a multiphase CFD model for hydrodynamics, temperature field and RTD simulation in a pilot-scale biomass pyrolysis vapor phase upgrading reactor

Accurate prediction of transport phenomena is critical for VPU reactor design, optimization, and scale-up. The current study focused on the validation and application of a multiphase CFD model within an open-source code MFiX for hydrodynamics, temperature field, and residence time distribution (RTD) simulation in a non-reacting circulating fluidized bed riser for biomass pyrolysis vapor phase upgrading (VPU). First, an Eulerian-Eulerian approach three-dimensional CFD model was employed to simulate the pilot-scale VPU riser on the supercomputer Joule. Excellent quantitative agreement between experimental and simulated results was achieved for pressure drops and temperature field in a range of operating conditions. Then the validated multiphase CFD model was applied to predict gas and solid residence time distributions (RTDs) since prediction and analysis of RTD is an important tool to study the complex multiphase flow behavior and mixing inside chemical reactors. The predictions show that solid mean residence time is 3.5 times the gas residence time; the solid RTD is more sensitive to the process gas flow rate than the solids circulation rate.

09 BIOMASS FUELS↗
DOE OSTI2026

Semi‐Volatile Organic Partitioning Improves Simulation of Biomass Burning Aerosol Mixing State Evolution

Biomass burning aerosols significantly contribute to atmospheric composition and radiative forcing, with black carbon (BC) mixing states critically influencing optical properties and climate impacts. Recent field observations reveal a systematic three‐phase evolution in BC coating thickness during plume aging: rapid initial growth, quasi‐equilibrium, and gradual coating loss. Current models misrepresent this evolution due to oversimplified treatment of organic aerosol volatility. Here we demonstrate that incorporating semi‐volatile organic partitioning through the MATRIX‐VBS model fundamentally improves simulation accuracy compared to traditional non‐volatile approaches. Evaluation against four field campaigns spanning fresh to aged plumes shows MATRIX‐VBS successfully captures the observed three‐phase pattern, and global application reveals universal three‐phase evolution with substantial regional variations. These advances address critical gaps in aerosol mixing state representation and provide essential improvements for climate model predictions in wildfire‐affected regions.

Gao, Chloe Yuchao [Fudan Univ., Shanghai (China); ↗
DOE OSTI2022

Report on the LLNL Global Seismic Waveform Tomography Modeling Project

Earth models have important applications for seismic event monitoring including the location and characterization of potential underground nuclear tests. Seismic waves generated by earthquakes and man-made events are altered by variations in Earth’s subsurface properties; and these distortions effect the arrival times of energy packets (phases) and obscure the characteristics of the original energy source (event mechanism). Three-dimensional models of Earth’s seismic properties can help explain and predict the distortions to the seismic wavefield and reveal the properties of a source that generated the waves, including the event location using the model-predicted timing of the phases and source mechanism using the modelpredicted waveform characteristics.

58 GEOSCIENCES↗
NASA NTRS1998

Refinement of a limit cycle oscillator model of the effects of light on the human circadian pacemaker

In 1990, Kronauer proposed a mathematical model of the effects of light on the human circadian pacemaker. Although this model predicted many general features of the response of the human circadian pacemaker to light exposure, additional data now available enable us to refine the original model. We first refined the original model by incorporating the results of a dose response curve to light into the model's predicted relationship between light intensity and the strength of the drive onto the pacemaker. Data from three bright light phase resetting experiments were then used to refine the amplitude recovery characteristics of the model. Finally, the model was tested and further refined using data from an extensive phase resetting experiment in which a 3-cycle bright light stimulus was presented against a background of dim light. In order to describe the results of the four resetting experiments, the following major refinements to the original model were necessary: (i) the relationship between light intensity (I) and drive onto the pacemaker was reduced from I1/3 to I0.23 for light levels between 150 and 10,000 lux; (ii) the van der Pol oscillator from the original model was replaced with a higher-order limit cycle oscillator so that amplitude recovery is slower near the singularity and faster near the limit cycle; (iii) a direct effect of light on circadian period (tau x) was incorporated into the model such that as I increases, tau x decreases, which is in accordance with "Aschoff's rule". This refined model generates the following testable predictions: it should be difficult to enhance normal circadian amplitude via bright light; near the critical point of a type 0 phase response curve (PRC) the slope should be steeper than it is in a type 1 PRC; and circadian period measured during forced desynchrony should be directly affected by ambient light intensity.

NASA Discipline Regulatory Physiology↗
DOE OSTI2022

A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution

Integrated computational materials engineering (ICME) models have been a crucial building block for modern materials development, relieving heavy reliance on experiments and significantly accelerating the materials design process. However, ICME models are also computationally expensive, particularly with respect to time integration for dynamics, which hinders the ability to study statistical ensembles and thermodynamic properties of large systems for long time scales. To alleviate the computational bottleneck, we propose to model the evolution of statistical microstructure descriptors as a continuous-time stochastic process using a non-linear Langevin equation, where the probability density function (PDF) of the statistical microstructure descriptors, which are also the quantities of interests (QoIs), is modeled by the Fokker–Planck equation. In this work, we discuss how to calibrate the drift and diffusion terms of the Fokker–Planck equation from the theoretical and computational perspectives. The calibrated Fokker–Planck equation can be used as a stochastic reduced-order model to simulate the microstructure evolution of statistical microstructure descriptors PDF. Considering statistical microstructure descriptors in the microstructure evolution as QoIs, we demonstrate our proposed methodology in three integrated computational materials engineering (ICME) models: kinetic Monte Carlo, phase field, and molecular dynamics simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Future climate change in the Agulhas system and its associated impact on South African rainfall

South African climate variability has been linked to changes in both the Agulhas system and external forcing (i.e. CO 2 and ozone). We analysed future climate change in the Agulhas system volume transport and its associated impacts on South Africa’s precipitation using the Community Climate System Model version 4 as part of the Coupled Model Intercomparison Project, phase 5. Output from one historical and three future greenhouse gas emission scenarios were examined to project various climate storylines. We found that the Agulhas Current volume transport decreases across all three scenarios and that the current displays a strong baroclinic component with an increase in transport at the surface and decrease at intermediate depths. Agulhas leakage was found to increase with historical emissions. Additionally, an east-west dipole pattern for convective precipitation was found over South Africa, with an increase over the eastern region related to an increase in greenhouse gas emissions and a decrease in the western region linked to the location of Hadley cell edge latitude. Moving into the 21st century, future predictions in regional climate variability are shown to be dependent on the intensity of greenhouse gas emissions and are extremely important for South Africa, a region prone to drought and flooding and home to a large population dependent on rain-fed agriculture.Significance:Future climate variability in the Agulhas system and South African region is heavily dependent on changes in external forcing.The Agulhas Current volume transport decreases as the greenhouse gas emissions continue to increase and a strong baroclinic component is found with an increase in transport at the surface and a decrease at the intermediate depths.A strong east-west dipole precipitation pattern is found over South Africa with the increase in the eastern region related to the increase in greenhouse gas emissions and the decrease in the western region related to the location of the Hadley cell edge latitude.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Development of High-Performance Ni-base Alloys for Gas Turbine Wheels Using a Coprecipitation Approach (Final Technical Report)

In this project, a synergistic approach involving experiments informed by modelling was used to develop γ'/γ'' coprecipitation-strengthened Ni-base superalloys for land-based gas turbine wheels. In thick sections of such turbine wheels, the slow cooling rate normally observed, as well as variations in cooling rate could potentially result in drastically inhomogeneous and coarsened microstructure. Thus, ten alloy compositions were selected based on coprecipitation and sluggish γ’ growth and coarsening during three iterations of alloy development, assisted by extensive CALPHAD modeling. Phase equilibrium calculations, informed by the characterization of early alloys, were successful in predicting suitable aging treatments to obtain bimodal coprecipitate distribution in several alloys. These aging treatments were applied to the subsequent round of alloys and the resulting microstructures were characterized in detail. Two different cooling rates were used during each of these heat treatments to simulate the range of cooling rates observed in a thick section forging. The microstructures were used to calibrate a multi-phase field model (MPF), which was used to study the formation mechanisms of various coprecipitate morphologies observed in the experiments. Following this, the most promising alloys in each round were selected and studied using high temperature tensile and creep tests. Considering that a slower cooling rate would lead to a strength debit, while a faster cooling rate might lead to a decline in creep rupture life of a full-scale wheel, tensile tests were carried out for slower cooled samples, while creep tests were carried out for faster cooled samples. The deformation microstructures were then characterized using advanced characterization techniques such as Diffraction Contrast-Scanning Transmission Electron Microscopy (DC-STEM) and Electron Channeling Contrast Imaging (ECCI). Further, a mean-field creep model was developed and calibrated using these experimental findings to predict long-term creep behavior of these coprecipitation-strengthened alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Measurement of external forces and torques on a large pointing system

Methods of measuring external forces and torques are discussed, in general and as applied to the Large Pointing System wind tunnel tests. The LPS tests were in two phases. The first test was a preliminary test of three models representing coelostat, heliostat, and on-gimbal telescope configurations. The second test explored the coelostat configuration in more detail. The second test used a different setup for measuring external loads. Some results are given from both tests.

Morenus, R. C.↗
NASA NTRS1988

A model-based diagnostic study of the rapid development phase of the Presidents' Day cyclone

A model simulation of the rapid development phaser of the Presidents' Day cyclone on February 19, 1979, is studied. Model trajectories and Eulerian analyses show that, during this phase, three airstreams converge into the cyclogenetic region. The evolution of the PJ-trough system and its associated tropopause fold is described, including the simulated surface low and the vertical profile of mass divergence which contributes to the decreasing sea-level pressure. The various terms of the vorticity equation are evaluated to identify the processes contributing to the increase in absolute vorticity. The nature and origin of airstreams entering the low-level circulation associated with rapid cyclogenesis are examined from a Lagrangian perspective.

Whitaker, Jeffrey S.↗
NASA NTRS2003

The Mundrabilla Meteorite in Three-Dimensions

Computed tomography (CT) using gamma radiation has revealed the interior structure of the anomalous iron meteorite, Mundrabilla. This meteorite is composed of 25 volume percent of iron sulfide with the remainder being iron-nickel. Both phases have been shown to be contiguous, and three dimensional models have been constructed using rapid prototyping techniques.

Gillies, D. C.↗