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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Segmentation of RDX and TNT in X‐Ray Computed Tomography Reconstructions of Melt‐Cast Explosives

ABSTRACT Three‐dimensional mesoscale characterization of heterogeneous melt‐cast high explosives is challenging because of the difficulty differentiating binder from explosive crystals: two functionally different materials which are typically similar in density by design. Here, we report an algorithm which can differentiate hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX) from 2,4,6‐trinitrotoluene (TNT) in x‐ray computed tomography (CT) volumes with tens of microns resolution. This method allows us to quantify RDX/TNT content, porosity, and RDX domain size. We calibrated the segmentation algorithm using simulated x‐ray CT volumes containing object models of RDX crystals within a TNT matrix. We then segmented and analyzed CT data for Composition B (Comp B), a 60/40 RDX/TNT mixture, and Cyclotol, a 75/25 RDX/TNT mixture. We examined melt‐cast samples fabricated with 100% theoretical maximum density (TMD) and 85% TMD. For the 100% TMD Comp B and Cyclotol samples, the RDX content values calculated by segmentation were 3% and 9% lower, respectively, than the values measured by high‐performance liquid chromatography on material from the same synthesis lots. This result is consistent with the expected underreporting of RDX content resulting from x‐ray CT resolution limits on RDX particles with diameters smaller than 25 µm. The 85% TMD samples were less accurately segmented with our algorithm due to the confounding presence of voids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Control of Energy Transport and Transduction in Photosynthetic Down-Conversion (Final Technical Report)

The research conducted under this contract focused on three areas related to control of energy transport and transduction in natural and synthetic light harvesting systems: (1) experimental and theoretical studies exploring the use of ultrafast laser pulse shaping to manipulate the initially excited states of multi-chromophore biological light harvesting networks and influence the early time energy transfer and electronic and vibrational relaxation pathways, (2) fundamental theoretical developments aimed at computing and analyzing the dynamics of excitations of complex heterogeneous environments and nano structures, and (3) joint experimental and theoretical design studies of artificial light harvesting materials exploring the influence of incorporating different types of organic layers in low dimensional lead halide perovskite materials on their hot carrier relaxation dynamics, and theoretical studies of the design of nano structured light harvesting antenna systems. These research projects supported the training of three theoretical and computational graduate students, one experimental graduate student, and one experimental post-doctoral researcher. The research has been published in seven peer reviewed papers and presented at several international meetings and workshops.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Development of a Subcell Based Modeling Approach for Modeling the Architecturally Dependent Impact Response of Triaxially Braided Polymer Matrix Composites

Understanding the high velocity impact response of polymer matrix composites with complex architectures is critical to many aerospace applications, including engine fan blade containment systems where the structure must be able to completely contain fan blades in the event of a blade-out. Despite the benefits offered by these materials, the complex nature of textile composites presents a significant challenge for the prediction of deformation and damage under both quasi-static and impact loading conditions. The relatively large mesoscale repeating unit cell (in comparison to the size of structural components) causes the material to behave like a structure rather than a homogeneous material. Impact experiments conducted at NASA Glenn Research Center have shown the damage patterns to be a function of the underlying material architecture. Traditional computational techniques that involve modeling these materials using smeared homogeneous, orthotropic material properties at the macroscale result in simulated damage patterns that are a function of the structural geometry, but not the material architecture. In order to preserve heterogeneity at the highest length scale in a robust yet computationally efficient manner, and capture the architecturally dependent damage patterns, a previously-developed subcell modeling approach where the braided composite unit cell is approximated as a series of four adjacent laminated composites is utilized. This work discusses the implementation of the subcell methodology into the commercial transient dynamic finite element code LS-DYNA (Livermore Software Technology Corp.). Verification and validation studies are also presented, including simulation of the tensile response of straight-sided and notched quasi-static coupons composed of a T700/PR520 triaxially braided [0deg/60deg/-60deg] composite. Based on the results of the verification and validation studies, advantages and limitations of the methodology as well as plans for future work are discussed.

finite element method↗
NASA NTRS1996

Optimization of residual stresses in MMC's through the variation of interfacial layer architectures and processing parameters

The objective of this work was the development of efficient, user-friendly computer codes for optimizing fabrication-induced residual stresses in metal matrix composites through the use of homogeneous and heterogeneous interfacial layer architectures and processing parameter variation. To satisfy this objective, three major computer codes have been developed and delivered to the NASA-Lewis Research Center, namely MCCM, OPTCOMP, and OPTCOMP2. MCCM is a general research-oriented code for investigating the effects of microstructural details, such as layered morphology of SCS-6 SiC fibers and multiple homogeneous interfacial layers, on the inelastic response of unidirectional metal matrix composites under axisymmetric thermomechanical loading. OPTCOMP and OPTCOMP2 combine the major analysis module resident in MCCM with a commercially-available optimization algorithm and are driven by user-friendly interfaces which facilitate input data construction and program execution. OPTCOMP enables the user to identify those dimensions, geometric arrangements and thermoelastoplastic properties of homogeneous interfacial layers that minimize thermal residual stresses for the specified set of constraints. OPTCOMP2 provides additional flexibility in the residual stress optimization through variation of the processing parameters (time, temperature, external pressure and axial load) as well as the microstructure of the interfacial region which is treated as a heterogeneous two-phase composite. Overviews of the capabilities of these codes are provided together with a summary of results that addresses the effects of various microstructural details of the fiber, interfacial layers and matrix region on the optimization of fabrication-induced residual stresses in metal matrix composites.

Pindera, Marek-Jerzy↗
DOE OSTI2026

BoBa

BoBa is a C++ software library for working with large matrices, tensors, and tensor decompositions. The library provides tools for dense matrix and tensor operations, tensor decompositions, and tensor decomposition methods that support modern CPU and GPU architectures. It includes portable abstractions for linear algebra, tensor algebra, and multidimensional computation. BoBa is intended for scientific computing applications that involve large multidimensional data sets or high dimensional mathematical models. Its capabilities support tasks such as data compression, linear algebra, efficient numerical computation, and the development of scalable algorithms for heterogeneous hardware. Tutorials, tests, and example applications are included to help users learn and apply the library.

Yao, Jin [Lawrence Livermore National Laboratory (↗
NASA NTRS1991

NMESys: An expert system for network fault detection

The problem of network management is becoming an increasingly difficult and challenging task. It is very common today to find heterogeneous networks consisting of many different types of computers, operating systems, and protocols. The complexity of implementing a network with this many components is difficult enough, while the maintenance of such a network is an even larger problem. A prototype network management expert system, NMESys, implemented in the C Language Integrated Production System (CLIPS). NMESys concentrates on solving some of the critical problems encountered in managing a large network. The major goal of NMESys is to provide a network operator with an expert system tool to quickly and accurately detect hard failures, potential failures, and to minimize or eliminate user down time in a large network.

Nelson, Peter C.↗
DOE OSTI2025

Extending SEER for Extreme Heterogeneity

Heterogeneous and multi-device nodes are increasingly common in high-performance computing and data centers, yet existing programming models often lack simple, transparent, and portable support for these diverse architectures. The main contribution of this work is the development of novel SEER capabilities to address this challenge by providing a descriptive programming model that allows applications to seamlessly leverage heterogeneous nodes across various device types. SEER uses efficient memory management and can select the proper device[s] depending on the computational cost of the applications. This is completely transparent to the programmer, thereby providing a highly productive programming environment. Integrating extreme heterogeneity into the SEER library as shown with the use of NVIDIA and AMD GPUs simultaneously allows it to expand and exploit the performance possibilities. Our analysis based on the well-known Conjugate Gradient algorithm reports accelerations above 1.5 × on computationally demanding steps of such an algorithm by using both architectures simultaneously.

Teranishi, Keita [ORNL] (ORCID:0000000166472690)↗
NASA NTRS2003

Job Superscheduler Architecture and Performance in Computational Grid Environments

Computational grids hold great promise in utilizing geographically separated heterogeneous resources to solve large-scale complex scientific problems. However, a number of major technical hurdles, including distributed resource management and effective job scheduling, stand in the way of realizing these gains. In this paper, we propose a novel grid superscheduler architecture and three distributed job migration algorithms. We also model the critical interaction between the superscheduler and autonomous local schedulers. Extensive performance comparisons with ideal, central, and local schemes using real workloads from leading computational centers are conducted in a simulation environment. Additionally, synthetic workloads are used to perform a detailed sensitivity analysis of our superscheduler. Several key metrics demonstrate that substantial performance gains can be achieved via smart superscheduling in distributed computational grids.

Shan, Hongzhang↗
DOE OSTI2025

A review of thermo-hydro-mechanical modeling of coupled processes in fractured rock: From continuum to discontinuum perspective

Coupled thermo-hydro-mechanical (THM) processes in fractured rock are playing a crucial role in geoscience and geoengineering applications. Diverse and conceptually distinct approaches have emerged over the past decades in both continuum and discontinuum perspectives leading to significant progress in their comprehending and modeling. This review paper offers an integrated perspective on existing modeling methodologies providing guidance for model selection based on the initial and boundary conditions. By comparing various models, one can better assess the uncertainties in predictions, particularly those related to the conceptual models. The review explores how these methodologies have significantly enhanced the fundamental understanding of how fractures respond to fluid injection and production, and improved predictive capabilities pertaining to coupled processes within fractured systems. It emphasizes the importance of utilizing advanced computational technologies and thoroughly considering fundamental theories and principles established through past experimental evidence and practical experience. The selection and calibration of model parameters should be based on typical ranges and applied to the specific conditions of applications. The challenges arising from inherent heterogeneity and uncertainties, nonlinear THM coupled processes, scale dependence, and computational limitations in representing field scale fractures are discussed. Realizing potential advances on computational capacity calls for methodical conceptualization, mathematical modeling, selection of numerical solution strategies, implementation, and calibration to foster simulation outcomes that intricately reflect the nuanced complexities of geological phenomena. Future research efforts should focus on innovative approaches to tackle the hurdles and advance the state-of-the-art in this critical field of study.

Coupling scheme↗
DOE OSTI2024

Bridging molecular-scale interfacial science with continuum-scale models

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Adaptive Interface-PINNs (AdaI-PINNs) for transient diffusion: Applications to forward and inverse problems in heterogeneous media

We model transient diffusion in heterogeneous materials using a novel physics-informed neural networks framework (PINNs) termed Adaptive interface physics-informed neural networks or AdaI-PINNs (Roy et al. arXiv preprint arXiv:2406.04626, 2024). AdaI-PINNs utilize different activation functions with trainable slopes tailored to each material region within the computational domain, allowing for a fully automated and adaptive PINNs approach to model interface problems with strongly and weakly discontinuous solutions. To enhance its performance in highly heterogeneous transient diffusion systems, we prescribe a suite of robust practices, including appropriate non-dimensionalization of equations, a biased sampling method, Glorot initialization, and the hard enforcement of boundary and initial conditions. Here we evaluate the efficacy of the proposed method on several benchmark forward and inverse problems. Comparative studies on one-dimensional and two-dimensional benchmark problems reveal that the modified AdaI-PINNs outperform its unmodified counterpart, achieving root-mean-square errors that are at least two orders of magnitude better in forward problems. For inverse problems, the maximum errors in the approximated diffusion coefficients by modified AdaI-PINNs are four orders of magnitude better than those of the unmodified version. Additionally, modified AdaI-PINNs demonstrate improved stability in problems with large material mismatches.

42 ENGINEERING↗
NASA NTRSDate not supplied

Computation of Effective Mechanical Properties and Mechanical Erosion Modeling of TPS Materials

The goal of this presentation is to provide a general overview of the multi-scale modeling formulation to determine if there is additional surface recession in Thermal Protection Systems (TPS) materials as a result of mechanical erosion due to high shear conditions during atmospheric entry. This modeling process is performed at different scales by leveraging two computational frameworks developed at NASA: the Porous Microstructure Analysis (PuMA) software, and the Porous material Analysis Toolbox based on OpenFOAM (PATO). PuMA specializes in computing effective macro-scale material properties by performing material response simulations on 3D digital micro-scale representations of porous micro-structures. The modeling of TPS materials at the micro-scale is essential to understand how they behave as part of a heat shield assembly. The first part of the presentation will detail the implementation of PuMA’s cell-centered finite volume elasticity solver, which allows the computation of macro-scale effective mechanical properties of heterogeneous and anisotropic materials such as fibrous and woven TPS composites. These homogenized mechanical properties are used by PATO’s mechanical erosion model to predict the TPS material’s recession at a larger scale. This work will also provide some examples of multi-scale analysis from the fiber level up to the unit cell. The second part of the presentation will focus on the macro-scale approach to determine if erosion at the heat shield’s surface occurs due to mechanical and thermal loads experienced during atmospheric entry. To accomplish this, a solid mechanics module was integrated within PATO enabling it to model the potential mechanical erosion in three steps: first, after obtaining the effective mechanical properties with PuMA, the implemented stress analysis solver computes the stress and the displacement fields for the TPS material using the wall shear stress tensor, computed using a CFD solver, as boundary conditions; then, regions on the surface where the stress meets the failure criteria are identified; finally, the failed material is removed and the mesh is redistributed accordingly. The outcome is a model capable of predicting the total recession in the material due to surface chemistry and mechanical erosion.

Mechanical Properties↗
NASA NTRS2023

Unifying radiative transfer models in computer graphics and remote sensing, Part I: A Survey

The constellation of Earth-observing satellites continuously collects measurements of scattered radiance, which must be transformed into geophysical parameters in order to answer fundamental scientific questions about the Earth. Retrieval of these parameters requires highly flexible, accurate, and fast forward and inverse radiative transfer models. Existing forward models used by the remote sensing community are typically accurate and fast, but sacrifice flexibility by assuming the atmosphere or ocean is composed of plane-parallel layers. Monte Carlo forward models can handle more complex scenarios such as 3D spatial heterogeneity, but are relatively slower. We propose looking to the computer graphics community for inspiration to improve the statistical efficiency of Monte Carlo forward models and explore new approaches to inverse models for remote sensing. In Part 1 of this work, we examine the evolution of radiative transfer models in computer graphics and highlight recent advancements that have the potential to push forward models in remote sensing beyond their current periphery of realism.

Radiative transfer↗
NASA NTRS2023

Unifying Radiative Transfer Models in Computer Graphics and Remote Sensing, Part II: A Differentiable, Polarimetric Forward Model and Validation

The constellation of Earth-observing satellites continuously collects measurements of scattered radiance, which must be transformed into geophysical parameters in order to answer fundamental scientific questions about the Earth. Retrieval of these parameters requires highly flexible, accurate, and fast forward and inverse radiative transfer models. Existing forward models used by the remote sensing community are typically accurate and fast, but sacrifice flexibility by assuming the atmosphere or ocean is composed of plane-parallel layers. Monte Carlo forward models can handle more complex scenarios such as 3D spatial heterogeneity, but are relatively slower. We propose looking to the computer graphics community for inspiration to improve the statistical efficiency of Monte Carlo forward models and explore new approaches to inverse models for remote sensing. In Part 2 of this work, we demonstrate that Monte Carlo forward models in computer graphics are capable of sufficient accuracy for remote sensing by extending Mitsuba 3, a forward and inverse modeling framework recently developed in the computer graphics community, to simulate simple atmosphere-ocean systems and show that our framework is capable of achieving error on par with codes currently used by the remote sensing community on benchmark results.

Radiative transfer↗
NASA NTRS1991

A computer architecture for intelligent machines

The Theory of Intelligent Machines proposes a hierarchical organization for the functions of an autonomous robot based on the Principle of Increasing Precision With Decreasing Intelligence. An analytic formulation of this theory using information-theoretic measures of uncertainty for each level of the intelligent machine has been developed in recent years. A computer architecture that implements the lower two levels of the intelligent machine is presented. The architecture supports an event-driven programming paradigm that is independent of the underlying computer architecture and operating system. Details of Execution Level controllers for motion and vision systems are addressed, as well as the Petri net transducer software used to implement Coordination Level functions. Extensions to UNIX and VxWorks operating systems which enable the development of a heterogeneous, distributed application are described. A case study illustrates how this computer architecture integrates real-time and higher-level control of manipulator and vision systems.

Lefebvre, D. R.↗
DOE OSTI2024

Posterior Covariance Matrix Approximations

Here, the Davis equation of state (EOS) is commonly used to model thermodynamic relationships for high explosive (HE) reactants. Typically, the parameters in the EOS are calibrated, with uncertainty, using a Bayesian framework and Markov Chain Monte Carlo (MCMC) methods. However, MCMC methods are computationally expensive, especially for complex models with many parameters. This paper provides a comparison between MCMC and less computationally expensive Variational methods (Variational Bayesian and Hessian Variational Bayesian) for computing the posterior distribution and approximating the posterior covariance matrix based on heterogeneous experimental data. All three methods recover similar posterior distributions and posterior covariance matrices. This study demonstrates that for this EOS parameter calibration application, the assumptions made in the two Variational methods significantly reduce the computational cost but do not substantially change the results compared to MCMC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Preparing MPICH for exascale

The advent of exascale supercomputers heralds a new era of scientific discovery, yet it introduces significant architectural challenges that must be overcome for MPI applications to fully exploit its potential. Among these challenges is the adoption of heterogeneous architectures, particularly the integration of GPUs to accelerate computation. Additionally, the complexity of multithreaded programming models has also become a critical factor in achieving performance at scale. The efficient utilization of hardware acceleration for communication, provided by modern NICs, is also essential for achieving low latency and high throughput communication in such complex systems. In response to these challenges, the MPICH library, a high-performance and widely used Message Passing Interface (MPI) implementation, has undergone significant enhancements. Here, this paper presents four major contributions that prepare MPICH for the exascale transition. First, we describe a lightweight communication stack that leverages the advanced features of modern NICs to maximize hardware acceleration. Second, our work showcases a highly scalable multithreaded communication model that addresses the complexities of concurrent environments. Third, we introduce GPU-aware communication capabilities that optimize data movement in GPU-integrated systems. Finally, we present a new datatype engine aimed at accelerating the use of MPI derived datatypes on GPUs. These improvements in the MPICH library not only address the immediate needs of exascale computing architectures but also set a foundation for exploiting future innovations in high-performance computing. By embracing these new designs and approaches, MPICH-derived libraries from HPE Cray and Intel were able to achieve real exascale performance on OLCF Frontier and ALCF Aurora respectively.

Guo, Yanfei [Argonne National Laboratory (ANL), Ar↗
NASA NTRS1984

Nonlinear analysis for high-temperature multilayered fiber composite structures

A unique upward-integrated top-down-structured approach is presented for nonlinear analysis of high-temperature multilayered fiber composite structures. Based on this approach, a special purpose computer code was developed (nonlinear COBSTRAN) which is specifically tailored for the nonlinear analysis of tungsten-fiber-reinforced superalloy (TFRS) composite turbine blade/vane components of gas turbine engines. Special features of this computational capability include accounting of; micro- and macro-heterogeneity, nonlinear (stess-temperature-time dependent) and anisotropic material behavior, and fiber degradation. A demonstration problem is presented to mainfest the utility of the upward-integrated top-down-structured approach, in general, and to illustrate the present capability represented by the nonlinear COBSTRAN code. Preliminary results indicate that nonlinear COBSTRAN provides the means for relating the local nonlinear and anisotropic material behavior of the composite constituents to the global response of the turbine blade/vane structure.

Hopkins, D. A.↗