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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Kalman Filter for Mass Property and Thrust Identification (MMS)

The Magnetospheric Multiscale (MMS) mission consists of four identically instrumented, spin-stabilized observatories, elliptically orbiting the Earth in a tetrahedron formation. For the operational success of the mission, on-board systems must be able to deliver high-precision orbital adjustment maneuvers. On MMS, this is accomplished using feedback from on-board star sensors in tandem with accelerometers whose measurements are dynamically corrected for errors associated with a spinning platform. In order to determine the required corrections to the measured acceleration, precise estimates of attitude, rate, and mass-properties is necessary. To this end, both an on-board and ground-based Multiplicative Extended Kalman Filter (MEKF) were formulated and implemented in order to estimate the dynamic and quasi-static properties of the spacecraft.

Maneuver and Attitude Dynamics↗
DOE OSTI2026

Development of Composite Photocatalyst Materials that are Highly Selective for Solar Hydrogen Production and their Evaluation in Z-Scheme Reactor Designs

The key technology gap preventing a vertically stacked dual-bed particle suspension reactor from achieving the DOE MYRD&D ultimate cost target for H 2 production remains the lack of materials in particle form factor that exhibit ≥10% solar-to-H 2 energy conversion (STH) efficiency as a suspension. Therefore, our project goals centered around strategies to increase the STH efficiency by enhancing photophysical properties of perovskite oxide particles including increased visible-light absorption, increased selectivity for electrocatalysis of the H 2 evolution reaction (HER) and the O 2 evolution reaction (OER) through development of ultrathin oxide coatings, correlating composition and structure to function, and improving understanding of multiscale transport and kinetic processes.

08 HYDROGEN↗
DOE OSTI2024

Nanocrystal Assemblies: Current Advances and Open Problems

Here we explore the potential of nanocrystals (a term used equivalently to nanoparticles) as building blocks for nanomaterials, and the current advances and open challenges for fundamental science developments and applications. Nanocrystal assemblies are inherently multiscale, and the generation of revolutionary material properties requires a precise understanding of the relationship between structure and function, the former being determined by classical effects and the latter often by quantum effects. With an emphasis on theory and computation, we discuss challenges that hamper current assembly strategies and to what extent nanocrystal assemblies represent thermodynamic equilibrium or kinetically trapped metastable states. We also examine dynamic effects and optimization of assembly protocols. Finally, we discuss promising material functions and examples of their realization with nanocrystal assemblies.

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

A Partitioned - Task Parallel Implementation of the NASA Multiscale Analysis Tool for High Performance Computing

The NASA Multiscale Analysis Tool (NASMAT) is a platform for multiscale modeling of composites which can perform analysis of materials with any arbitrary number of length scales. The platform supports modularity, scalability, and interoperability using recursive procedures and data structures. A Macro solver driven parallelization scheme often limits the capability of NASMAT to scale as it has access to limited memory and number of cores (often one core/thread) and often forces to implement macro solver specific changes to the platform. In this work, a partitioned task-parallel approach is adopted, where the parallelization strategy adopted for NASMAT is independent of the macro solver and the computational resources are managed independently. The programming architecture takes into account the hierarchy of multiple scales (task-dependence) and the heterogeneous nature (dynamic load balancing) of computation through implementation of a hierarchy-informed task parallel model. The partitioned nature of the framework further extends the “plug and play” capability of NASMAT. preCICE, an open-source library for coupling multiphysics solver in a partitioned manner, is adopted to integrate NASMAT with an external macro solver by implementing a NASMAT adapter for preCICE. Speedup and scalability of the framework is studied for micromechanical models of varying size.

task-parallel↗
NASA NTRS2018

Detecting Early Warning Signals of Tree Mortality in Boreal North America Using Multiscale Satellite Data

Increasing tree mortality from global change drivers such as drought and biotic infestations is a widespread phenomenon, including in the boreal zone where climate changes and feedbacks to the Earth system are relatively large. Despite the importance for science and management communities, our ability to forecast tree mortality at landscape to continental scales is limited. However, two independent information streams have the potential to inform and improve mortality forecasts: repeat forest inventories and satellite remote sensing. Time series of tree-level growth patterns indicate that productivity declines and related temporal dynamics often precede mortality years to decades before death. Plot-level productivity, in turn, has been related to satellite-based indices such as the Normalized difference vegetation index (NDVI). Here we link these two data sources to show that early warning signals of mortality are evident in several NDVI-based metrics up to 24 years before death. We focus on two repeat forest inventories and three NDVI products across western boreal North America where productivity and mortality dynamics are influenced by periodic drought. These data sources capture a range of forest conditions and spatial resolution to highlight the sensitivity and limitations of our approach. Overall, results indicate potential to use satellite NDVI for early warning signals of mortality. Relationships are broadly consistent across inventories, species, and spatial resolutions, although the utility of coarse-scale imagery in the heterogeneous aspen parkland was limited. Longer-term NDVI data and annually remeasured sites with high mortality levels generate the strongest signals, although we still found robust relationships at sites remeasured at a typical 5 year frequency. The approach and relationships developed here can be used as a basis for improving forest mortality models and monitoring systems.

heat↗
NASA NTRS2006

Multiscale Analysis of Delamination of Carbon Fiber-Epoxy Laminates with Carbon Nanotubes

A multi-scale analysis is presented to parametrically describe the Mode I delamination of a carbon fiber/epoxy laminate. In the midplane of the laminate, carbon nanotubes are included for the purposes of selectively enhancing the fracture toughness of the laminate. To analyze carbon fiber epoxy carbon nanotube laminate, the multi-scale methodology presented here links a series of parameterizations taken at various length scales ranging from the atomistic through the micromechanical to the structural level. At the atomistic scale molecular dynamics simulations are performed in conjunction with an equivalent continuum approach to develop constitutive properties for representative volume elements of the molecular structure of components of the laminate. The molecular-level constitutive results are then used in the Mori-Tanaka micromechanics to develop bulk properties for the epoxy-carbon nanotube matrix system. In order to demonstrate a possible application of this multi-scale methodology, a double cantilever beam specimen is modeled. An existing analysis is employed which uses discrete springs to model the fiber bridging affect during delamination propagation. In the absence of empirical data or a damage mechanics model describing the effect of CNTs on fracture toughness, several tractions laws are postulated, linking CNT volume fraction to fiber bridging in a DCB specimen. Results from this demonstration are presented in terms of DCB specimen load-displacement responses.

Riddick, Jaret C.↗
DOE OSTI2024

Rethinking materials simulations: Blending direct numerical simulations with neural operators

Abstract Materials simulations based on direct numerical solvers are accurate but computationally expensive for predicting materials evolution across length- and time-scales, due to the complexity of the underlying evolution equations, the nature of multiscale spatiotemporal interactions, and the need to reach long-time integration. We develop a method that blends direct numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism to enable accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this hybrid framework on simulations of microstructure evolution via the phase-field method. Such simulations exhibit high spatial gradients and the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with large speed-up compared to DNS depending on the hybrid strategy utilized. This methodology is generalizable to a broad range of materials simulations, from solid mechanics to fluid dynamics, geophysics, climate, and more.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Designing Adaptive Low Dissipative High Order Schemes

Proper control of the numerical dissipation/filter to accurately resolve all relevant multiscales of complex flow problems while still maintaining nonlinear stability and efficiency for long-time numerical integrations poses a great challenge to the design of numerical methods. The required type and amount of numerical dissipation/filter are not only physical problem dependent, but also vary from one flow region to another. This is particularly true for unsteady high-speed shock/shear/boundary-layer/turbulence/acoustics interactions and/or combustion problems since the dynamics of the nonlinear effect of these flows are not well-understood. Even with extensive grid refinement, it is of paramount importance to have proper control on the type and amount of numerical dissipation/filter in regions where it is needed.

Yee, H. C.↗
DOE OSTI2026

Visualizing Crystallization Dynamics and Transformation Pathways of Disordered Rocksalt Oxides During Thermally Activated Sol–Gel Synthesis

Sol–gel synthesis is a wet-chemical processing route for fabricating functional materials with control over composition and microstructure at relatively low temperatures compared to conventional solid-state synthesis. While sol–gel process initiates with intermixed molecular precursors, the early-stage nucleation pathways are insufficiently understood. Here, in this study, the chemical and structural transformation of ion disordered rocksalt (DRX) Li 1.2 Mn 0.4 Ti 0.4 O 2 (LMTO), a promising cathode material for lithium batteries, is studied by multiscale characterizations. In situ heating transmission electron microscopy (TEM) using a liquid cell visualizes and identifies crystallization pathways at the nanoscale. While some regions follow a classical multi-step transition through thermodynamically stable intermediates, others exhibit a kinetic shortcut via a localized amorphous matrix to directly form the DRX structure. Macroscale Fourier transform infrared spectroscopy corroborates the findings and reveals that transition metal ions are more strongly incorporated into the acetate-coordinated network than lithium. Although in situ heating TEM captures diverse local transformation pathways, in situ synchrotron X-ray diffraction indicates that the macroscopic transformation proceeds predominantly through spinel LMTO and lithium titanates toward DRX-LMTO. The findings uncover the spatiotemporal chemical and structural transformations in sol–gel derived DRX-LMTO materials, and call for fine-tuning of such sol–gel chemistries to manipulate the crystallization pathways and achieve target material homogeneity more efficiently.

cathode material↗
DOE OSTI2024

Learning nonlinear operators in latent spaces for real-time predictions of complex dynamics in physical systems

Abstract Predicting complex dynamics in physical applications governed by partial differential equations in real-time is nearly impossible with traditional numerical simulations due to high computational cost. Neural operators offer a solution by approximating mappings between infinite-dimensional Banach spaces, yet their performance degrades with system size and complexity. We propose an approach for learning neural operators in latent spaces, facilitating real-time predictions for highly nonlinear and multiscale systems on high-dimensional domains. Our method utilizes the deep operator network architecture on a low-dimensional latent space to efficiently approximate underlying operators. Demonstrations on material fracture, fluid flow prediction, and climate modeling highlight superior prediction accuracy and computational efficiency compared to existing methods. Notably, our approach enables approximating large-scale atmospheric flows with millions of degrees, enhancing weather and climate forecasts. Here we show that the proposed approach enables real-time predictions that can facilitate decision-making for a wide range of applications in science and engineering.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Physics-Reinforced Machine Learning Algorithms for Multiscale Closure Model Discovery

The central objective of this project was to address the challenge of modeling and simulating complex multiscale turbulence phenomena by leveraging physics-guided machine learning (PGML) and hybrid modeling approaches. By integrating physics-based methods with data-driven models, the research focused on achieving robust and scalable solutions for geophysical turbulence, enhancing numerical weather prediction and climate research tools. The project resulted in significant advancements in computational modeling paradigms, predictive tools for reduced-order modeling, and innovative algorithms for fluid dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2023

Reconnection in a Pinch

A recently published analysis of current sheets has updated the classic Harris 1D static solution by considering multiple classes of charged particle trajectories in a generalized and dynamic current sheet. It uses a 1D PIC simulation to describe dynamic pinching and bifurcation of the current sheet. These 1D results strongly suggest that properties of the inflowing plasma, including the plasma beta, have an important effect on the equilibrium thickness of the pinched current sheet. Since 1D studies cannot describe magnetic reconnection, the time appears right to carry such 1D studies over to 2D or 3D simulations to explore current sheet thickness effects on reconnection. The Magnetospheric Multiscale Mission (MMS), with its well-resolved multipoint measurements of collisionless plasma and fields, has found that collisionless reconnection is accompanied by non-adiabatic motions of electrons that only occur in magnetic structures with a narrow scale comparable to electron inertial lengths (d e ). The recent 1D studies suggest that a plasma pinch to such scales may only occur for inflowing magnetized plasmas with relatively low plasma beta. We conclude that a parametric exploration of simulated and observed reconnection inflow conditions, particularly plasma beta, should shed light on the enablement of reconnection in collisionless plasmas.

reconnection↗
NASA NTRS2015

Magnetospheric MultiScale Mission (MMS) Overview

The MMS mission was launched on March 13, 2015 aboard an Atlas V rocket from Space Launch Complex 40, Cape Canaveral, Florida Each of the four observatories were successfully released at five minute intervals spinning at 3 rpm approximately 1.5 hours after launch.

Determination and Control↗
NASA NTRS2017

Properties, Propagation, and Excitation of EMIC Waves Properties, Propagation, and Excitation of EMIC Waves

Electromagnetic ion cyclotron (EMIC) waves (0.1-5 Hz) play an important role in particle dynamics in the Earth's magnetosphere. EMIC waves are preferentially excited in regions where hot anisotropic ions and cold dense plasma populations spatially overlap. While the generation region of EMIC waves is usually on or near the magnetic equatorial plane in the inner magnetosphere, EMIC waves have both equatorial and off-equator source regions on the dayside in the compressed outer magnetosphere. Using field and plasma measurements from the Magnetospheric Multiscale (MMS) mission, we perform a case study of EMIC waves and associated local plasma conditions observed on 19 October 2015. From 0315 to 0810 UT, before crossing the magnetopause into the magnetosheath, all four MMS spacecraft detected long-lasting He(exp +)-band EMIC wave emissions around local noon (MLT = 12.7 - 14.0) at high L-shells (L = 8.8 - 15.2) and low magnetic latitudes (MLAT = -21.8deg - -30.3deg). Energetic (greater than 1 keV) and anisotropic ions were present throughout this event that was in the recovery phase of a weak geomagnetic storm (min. Dst = -48 nT at 1000 UT on 18 October 2015). The testing of linear theory suggests that the EMIC waves were excited locally. Although the wave event is dominated by small normal angles, its polarization is mixed with right- and left-handedness and its propagation is bi-directional with regard to the background magnetic field. The short inter-spacecraft distances (as low as ~15 km) of the MMS mission make it possible to accurately determine the k vector of the waves using the phase difference technique. Preliminary analysis finds that the k vector magnitude, phase speed, and wavelength of the 0.3-Hz wave packet at 0453:55 UT are 0.005 km(exp -1), 372.9 km/s, and 1242.9 km, respectively.

Zhang, Jichun↗
NASA NTRS2020

Hierarchical Coupling of Molecular Dynamics and Micromechanics to Predict the Elastic Properties of Three-Phase and Four-Phase Silicon Carbide Composites

The results obtained from previously conducted molecular dynamics analysis of silicon carbide (-SiC (6H, 4H, & 2H-SiC), -SiC (3C SiC)), silicon and boron nitride, were utilized as inputs in the MAC/GMC micromechanics software to model and evaluate the elastic properties of three-phase SiC/BN/SiC and four-phase SiC/BN/Si/SiC composites. This method of analysis eliminates the need for back-calculation of the apparent properties of the base constituents from the measured ceramic matrix composites properties. The multiscale models are validated against the available data in literature.

Aluko, Olanrewaju↗
NASA NTRS2002

Efficient Low Dissipative High Order Schemes for Multiscale MHD Flows

Accurate numerical simulations of complex multiscale compressible viscous flows, especially high speed turbulence combustion and acoustics, demand high order schemes with adaptive numerical dissipation controls. Standard high resolution shock-capturing methods are too dissipative to capture the small scales and/or long-time wave propagations without extreme grid refinements and small time steps. An integrated approach for the control of numerical dissipation in high order schemes for the compressible Euler and Navier-Stokes equations has been developed and verified by the authors and collaborators. These schemes are suitable for the problems in question. Basically, the scheme consists of sixth-order or higher non-dissipative spatial difference operators as the base scheme. To control the amount of numerical dissipation, multiresolution wavelets are used as sensors to adaptively limit the amount and to aid the selection and/or blending of the appropriate types of numerical dissipation to be used. Magnetohydrodynamics (MHD) waves play a key role in drag reduction in highly maneuverable high speed combat aircraft, in space weather forecasting, and in the understanding of the dynamics of the evolution of our solar system and the main sequence stars. Although there exist a few well-studied second and third-order high-resolution shock-capturing schemes for the MHD in the literature, these schemes are too diffusive and not practical for turbulence/combustion MHD flows. On the other hand, extension of higher than third-order high-resolution schemes to the MHD system of equations is not straightforward. Unlike the hydrodynamic equations, the inviscid MHD system is non-strictly hyperbolic with non-convex fluxes. The wave structures and shock types are different from their hydrodynamic counterparts. Many of the non-traditional hydrodynamic shocks are not fully understood. Consequently, reliable and highly accurate numerical schemes for multiscale MHD equations pose a great challenge to algorithm development. In addition, controlling the numerical error of the divergence free condition of the magnetic fields for high order methods has been a stumbling block. Lower order methods are not practical for the astrophysical problems in question. We propose to extend our hydrodynamics schemes to the MHD equations with several desired properties over commonly used MHD schemes.

Sjoegreen, Bjoern↗
DOE OSTI2025

Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials: Part II Resveratrol Exemplar

This SAND report summarizes work supported by an Engineering Sciences Research Foundation (ESRF) Lab Directed Research and Development (LDRD) project entitled “Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials.” This SAND report is written in two parts with Part 1 discusses recrystallization of our explosive exemplar and Part 2 summarizing our work with recrystallization of resveratrol. We have studied resveratrol recrystallization with a multiscale approach combining experiments, modeling and simulation. At the single crystal scale, microscopy experiments illuminate crystal time-dependent growth rates using advanced image analysis. Bench scale experiments were carried out to look at growth of multiple particles in a small reactor creating thousands of particles and analyzing the results with microscopy and μCT. For the modeling we combine kinetic Monte Carlo (kMC) models with subscale information from density functional theory (DFT) or molecular dynamics. This work is discussed in Part 1 and can also be found in a paper from the project discussing a coarse-grained kMC model specifically developed for resveratrol. For well-mixed systems, we have population balance equations (PBE) linked with species mass conservation forming a set of ordinary differential equations that can be solved quickly. For more complicated geometries, such as the vat crystallization used throughout the complex, a coupled computational fluid dynamic (CFD)/PBE method was developed to account for gradients in temperature and concentration and differences in crystallization rates throughout the domain. These simulations are more complex and require high performance computing. We present results for two cases: 5% seed fast cool with parameters fit to the well-mixed case and 5% seed slow cool using the same parameters. We show reasonable agreement with experiments though are particles are significantly larger than the experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

pH-Dependent Vibrational Dynamics Drives Excited-State Quenching in the Phycobiliprotein Complex PC645

Phycocyanin 645 (PC645) is a closed-form lightharvesting complex found in the lumen of the photosynthetic membrane of cryptophyte algae. These peripheral antenna complexes contain bilin chromophores that absorb sunlight and transfer excitation energy to the core antenna complexes embedded in the thylakoid membrane. The location of cryptophyte antenna complex on the luminal side of the membrane is unusual. During photosynthetic activity, the pH of the lumen drops, by up to two pH units. There is little known about how this pH-change affects the light-harvesting complexes. In this study, we report multiscale simulations using a computationally efficient density functional tight-binding framework to investigate the spectroscopy and excitation energy transfer in the PC645 complex. Complementary experiments were conducted using both steady-state and time-resolved spectroscopic measurements at low, neutral, and high pH values. Our study shows that (de)protonation of specific bilin pigments, namely, the mesobiliverdins (MBVs), modulates the excitation energies, excitonic couplings, and spectral densities. These changes cause excitation transfer rates to increase by up to a factor of two to three, leading to pH-dependent energy transfer pathways in the complex. Using this model, we calculated the pH-dependent fluorescence quantum yield of the system, obtaining quantitative agreement with the experimental results. These computational simulations, supported by experiments, identify MBVs as a more prominent excitation sink than previously realized, and that this role is tuned by pH.

Maity, Sayan [Constructor Univ., Bremen (Germany);↗