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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Are you using the right probe molecules for assessing the textural properties of metal–organic frameworks?

Textural properties—such as the surface area, pore size distribution, and pore volume—are at the forefront of characterization for porous materials. Therefore, it is essential to accurately and reproducibly report a material's textural properties as they could ultimately dictate its applicability. This work aims to provide insightful and comprehensive studies of textural properties for a set of metal–organic frameworks (MOFs), a class of porous materials, using various gases to equip researchers in the field with a helpful guide and reference. Here, we selected a series of nine MOFs with different surface areas, pore sizes, shapes, and chemical environments to represent a wide range of materials. We probed the textural properties of these MOFs using traditional and distinctive gases: N 2 , Kr and O 2 at 77 K, Ar at 87 K, and CO 2 at 195 and 273 K. With regard to surface area, we discuss the validity and challenges associated with the current BET method, the importance of utilizing the Rouquerol et al. consistency criteria to ensure accuracy and reproducibility, and the recommended gas probes for certain materials. For pore size distribution, we discuss the efficacy of each probe for determining the pore sizes within a porous material relative to the calculated distribution from its crystal structure, the limitations of current computational kernels used to calculate pore size distributions, and the need for advanced kernels to envelope the diversity of porous materials. Finally, for pore volume, we discuss the use of the Gurvich rule to obtain the total pore volume in comparison with calculated values from crystal structures and its consistency as a metric for porous materials. Ultimately, we hope that this article will aid researchers in characterizing the textural properties of porous materials and encourage the development of new kernels capable of encompassing the complexity of MOFs and other porous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Distributed Architecture For Phased-Array Antennas

Distributed Architecture for Phased Array Antennas (DISTAR) computer program simulation tool used to study implementation of distributed phased-array equipment. Allows placement of possibly-faulty transmitting/receiving modules at locations throughout array. Variations in amplifiers and phase shifters degrades performance of antenna, depending on environmental conditions and array architecture. Enables antenna designer to examine characteristics of array and how they affect both types and extents of antenna failures. General specifications for amplifier and phase-shifter tolerances determined for various architectures. Written in FORTRAN 77.

Davidson, Shayla E.↗
NASA NTRS2016

Applicability of the Effective-Medium Approximation to Heterogeneous Aerosol Particles.

The effective-medium approximation (EMA) is based on the assumption that a heterogeneous particle can have a homogeneous counterpart possessing similar scattering and absorption properties. We analyze the numerical accuracy of the EMA by comparing superposition T-matrix computations for spherical aerosol particles filled with numerous randomly distributed small inclusions and Lorenz-Mie computations based on the Maxwell-Garnett mixing rule. We verify numerically that the EMA can indeed be realized for inclusion size parameters smaller than a threshold value. The threshold size parameter depends on the refractive-index contrast between the host and inclusion materials and quite often does not exceed several tenths, especially in calculations of the scattering matrix and the absorption cross section. As the inclusion size parameter approaches the threshold value, the scattering-matrix errors of the EMA start to grow with increasing the host size parameter and or the number of inclusions. We confirm, in particular, the existence of the effective-medium regime in the important case of dust aerosols with hematite or air-bubble inclusions, but then the large refractive-index contrast necessitates inclusion size parameters of the order of a few tenths. Irrespective of the highly restricted conditions of applicability of the EMA, our results provide further evidence that the effective-medium regime must be a direct corollary of the macroscopic Maxwell equations under specific assumptions.

aerosols↗
NASA NTRS2017

Nearfield Summary and Statistical Analysis of the Second AIAA Sonic Boom Prediction Workshop

A summary is provided for the Second AIAA Sonic Boom Workshop held 8-9 January 2017 in conjunction with AIAA SciTech 2017. The workshop used three required models of increasing complexity: an axisymmetric body, a wing body, and a complete configuration with flow-through nacelle. An optional complete configuration with propulsion boundary conditions is also provided. These models are designed with similar nearfield signatures to isolate geometry and shock/expansion interaction effects. Eleven international participant groups submitted nearfield signatures with forces, pitching moment, and iterative convergence norms. Statistics and grid convergence of these nearfield signatures are presented. These submissions are propagated to the ground, and noise levels are computed. This allows the grid convergence and the statistical distribution of a noise level to be computed. While progress is documented since the first workshop, improvement to the analysis methods for a possible subsequent workshop are provided. The complete configuration with flow-through nacelle showed the most dramatic improvement between the two workshops. The current workshop cases are more relevant to vehicles with lower loudness and have the potential for lower annoyance than the first workshop cases. The models for this workshop with quieter ground noise levels than the first workshop exposed weaknesses in analysis, particularly in convective discretization.

Park, Michael A.↗
NASA NTRS2018

Nearfield Summary and Statistical Analysis of the Second AIAA Sonic Boom PredictionWorkshop

A summary is provided for the Second AIAA Sonic Boom Workshop held 8–9 January 2017 in conjunction with AIAA SciTech 2017. The workshop used three required models of increasing complexity: an axisymmetric body, a wing body, and a complete configuration with flow-through nacelle. An optional complete configuration with propulsion boundary conditions is also provided. These models are designed with similar nearfield signatures to isolate geometry and shock/expansion interaction e ects. Eleven international participant groups submitted nearfield signatures with forces, pitching moment, and iterative convergence norms. Statistics and grid convergence of these nearfield signatures are presented. These submissions are propagated to the ground, and noise levels are computed. This allows the grid convergence and the statistical distribution of a noise level to be computed. While progress is documented since the first workshop, improvement to the analysis methods for a possible subsequent workshop are provided. The complete configuration with flow-through nacelle showed the most dramatic improvement between the two workshops. The current workshop cases are more relevant to vehicles with lower loudness and have the potential for lower annoyance than the first workshop cases. The models for this workshop with quieter ground noise levels than the first workshop exposed weaknesses in analysis, particularly in convective discretization.

Park, Michael A.↗
DOE OSTI2022

Inference-Optimized AI and High Performance Computing for Gravitational Wave Detection at Scale

We introduce an ensemble of artificial intelligence models for gravitational wave detection that we trained in the Summit supercomputer using 32 nodes, equivalent to 192 NVIDIA V100 GPUs, within 2 h. Once fully trained, we optimized these models for accelerated inference using NVIDIA TensorRT. We deployed our inference-optimized AI ensemble in the ThetaGPU supercomputer at Argonne Leadership Computer Facility to conduct distributed inference. Using the entire ThetaGPU supercomputer, consisting of 20 nodes each of which has 8 NVIDIA A100 Tensor Core GPUs and 2 AMD Rome CPUs, our NVIDIA TensorRT-optimized AI ensemble processed an entire month of advanced LIGO data (including Hanford and Livingston data streams) within 50 s. Our inference-optimized AI ensemble retains the same sensitivity of traditional AI models, namely, it identifies all known binary black hole mergers previously identified in this advanced LIGO dataset and reports no misclassifications, while also providing a 3X inference speedup compared to traditional artificial intelligence models. We used time slides to quantify the performance of our AI ensemble to process up to 5 years worth of advanced LIGO data. In this synthetically enhanced dataset, our AI ensemble reports an average of one misclassification for every month of searched advanced LIGO data. We also present the receiver operating characteristic curve of our AI ensemble using this 5 year long advanced LIGO dataset. This approach provides the required tools to conduct accelerated, AI-driven gravitational wave detection at scale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Illustrated formalisms for total scattering data: a guide for new practitioners

The total scattering method is the simultaneous study of both the real- and reciprocal-space representations of diffraction data. While conventional Bragg-scattering analysis (employing methods such as Rietveld refinement) provides insight into the average structure of the material, pair distribution function (PDF) analysis allows for a more focused study of the local atomic arrangement of a material. Generically speaking, a PDF is generated by Fourier transforming the total measured reciprocal-space diffraction data (Bragg and diffuse) into a real-space representation. However, the details of the transformation employed and, by consequence, the resultant appearance and weighting of the real-space representation of the system can vary between different research communities. As the worldwide total scattering community continues to grow, these subtle differences in nomenclature and data representation have led to conflicting and confusing descriptions of how the PDF is defined and calculated. This paper provides a consistent derivation of many of these different forms of the PDF and the transformations required to bridge between them. Some general considerations and advice for total scattering practitioners in selecting and defining the appropriate choice of PDF in their own research are presented. This contribution aims to benefit people starting in the field or trying to compare their results with those of other researchers.

36 MATERIALS SCIENCE↗
NASA NTRS1990

The network management expert system prototype for Sun Workstations

Networking has become one of the fastest growing areas in the computer industry. The emergence of distributed workstations make networking more popular because they need to have connectivity between themselves as well as with other computer systems to share information and system resources. Making the networks more efficient and expandable by selecting network services and devices that fit to one's need is vital to achieve reliability and fast throughput. Networks are dynamically changing and growing at a rate that outpaces the available human resources. Therefore, there is a need to multiply the expertise rapidly rather than employing more network managers. In addition, setting up and maintaining networks by following the manuals can be tedious and cumbersome even for an experienced network manager. This prototype expert system was developed to experiment on Sun Workstations to assist system and network managers in selecting and configurating network services.

Leigh, Albert↗
NASA NTRS2021

MMS Observations of Energized He+ Pickup Ions at Quasiperpendicular Shocks

Accelerated He+ PUIs, downstream of quasi-perpendicular shocks, are studied as 10a function of the fast mode Mach number (Mf) and shock obliquity (𝜃Bn).We analyze quasi-perpendicular shocks with Mach numbers in the range [1, 7] observed by the Magnetospheric MultiScale (MMS) mission, and compare upstream and downstream He+ velocity distribution functions (VDFs). For each shock event, we characterize the upstream PUI distribution and derive reduced 1D velocity distributions for the selected upstream and downstream intervals. We also compare the upstream to downstream ratio of spectral indices, computed from the He+ perpendicular distributions, to Mf and 𝜃Bn. We find a positive correlation between this spectral index ratio and Mf, which suggests that perpendicular energization of He+ PUIs is enhanced as the shock becomes stronger. These results inform modeling efforts of PUIs and shock acceleration processes, particularly those taking place at the termination shock.

Michael J. Starkey↗
DOE OSTI2022

Accelerated statistical failure analysis of multifidelity TRISO fuel models

Statistical nuclear fuel failure analysis is critical for the design and development of advanced reactor technologies. Although Monte Carlo Sampling (MCS) is a standard method of statistical failure analysis for fuels, the low failure probabilities of some advanced fuel forms and the correspondingly large number of required model evaluations limit its application to low-fidelity (e.g., 1-D) fuel models. In this paper, we present four other statistical methods for fuel failure analysis in Bison, considering tri-structural isotropic (TRISO)-coated particle fuel as a case study. The statistical methods considered are Latin hypercube sampling (LHS), adaptive importance sampling (AIS), subset simulation (SS), and the Weibull theory. Using these methods, we analyzed both 1-D and 2-D representations of TRISO models to compute failure probabilities and the distributions of fuel properties that result in failures. The results of these methods compare well across all TRISO models considered. Overall, SS and the Weibull theory were deemed the most efficient, and can be applied to both 1-D and 2-D TRISO models to compute failure probabilities. Moreover, since SS also characterizes the distribution of parameters that cause TRISO failures, and can consider failure modes not described by the Weibull criterion, it may be preferred over the other methods. Finally, a discussion on the efficacy of different statistical methods of assessing nuclear fuel safety is provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1991

Distributed memory compiler design for sparse problems

A compiler and runtime support mechanism is described and demonstrated. The methods presented are capable of solving a wide range of sparse and unstructured problems in scientific computing. The compiler takes as input a FORTRAN 77 program enhanced with specifications for distributing data, and the compiler outputs a message passing program that runs on a distributed memory computer. The runtime support for this compiler is a library of primitives designed to efficiently support irregular patterns of distributed array accesses and irregular distributed array partitions. A variety of Intel iPSC/860 performance results obtained through the use of this compiler are presented.

Wu, Janet↗
DOE OSTI2021

The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling

Abstract A molecule's spectrum encodes information about its structure and electronic properties. It is a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations provide key ingredients for interpreting spectra, but modeling the spectra rarely ends there; it requires additional steps that entail combined treatments of electronic and nuclear degrees of freedom and account for specifics of the experimental setup (light energy, polarization, averaging over molecular orientations, temperature, etc.). This Software Focus article describes the ezSpectra suite, which currently comprises two stand‐alone open‐source codes: ezFCF and ezDyson . ezFCF calculates Franck–Condon factors, which yield vibrational progressions for polyatomic molecules, within the double‐harmonic approximation. ezDyson calculates absolute cross‐sections for photodetachment/photoionization processes and photoelectron angular distributions using Dyson orbitals computed by a quantum chemistry program. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Software > Simulation Methods

Gozem, Samer↗
DOE OSTI2026

Multi-task Parallelism for Robust Pre-training of Graph Foundation Models on Multi-source, Multi-fidelity Atomistic Modeling Data

Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model’s transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures.

Lupo Pasini, Massimiliano [ORNL] (ORCID:0000000249↗
DOE OSTI2020

Ad Hoc File Systems for High-Performance Computing

Storage backends of parallel compute clusters are still based mostly on magnetic disks, while newer and faster storage technologies such as flash-based SSDs or non-volatile random access memory (NVRAM) are deployed within compute nodes. Including these new storage technologies into scientific workflows is unfortunately today a mostly manual task, and most scientists therefore do not take advantage of the faster storage media. One approach to systematically include nodelocal SSDs or NVRAMs into scientific workflows is to deploy ad hoc file systems over a set of compute nodes, which serve as temporary storage systems for single applications or longer-running campaigns. This paper presents results from the Dagstuhl Seminar 17202 “Challenges and Opportunities of User-Level File Systems for HPC” and discusses application scenarios as well as design strategies for ad hoc file systems using node-local storage media. The discussion includes open research questions, such as how to couple ad hoc file systems with the batch scheduling environment and how to schedule stage-in and stage-out processes of data between the storage backend and the ad hoc file systems. Also presented are strategies to build ad hoc file systems by using reusable components for networking and how to improve storage device compatibility. Various interfaces and semantics are presented, for example those used by the three ad hoc file systems BeeOND, GekkoFS, and BurstFS. Their presentation covers a range from file systems running in production to cutting-edge research focusing on reaching the performance limits of the underlying devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Dynamo: Handling Scientific Data Across Sites and Storage Media

Abstract Dynamo is a full-stack software solution for scientific data management. Dynamo’s architecture is modular, extensible, and customizable, making the software suitable for managing data in a wide range of installation scales, from a few terabytes stored at a single location to hundreds of petabytes distributed across a worldwide computing grid. This article documents the core system design of Dynamo and describes the applications that implement various data management tasks. A brief report is also given on the operational experiences of the system at the CMS experiment at the CERN Large Hadron Collider and at a small-scale analysis facility.

Iiyama, Yutaro (ORCID:0000000282975930)↗
DOE OSTI2025

Novel artificial neural network model for instantaneous power losses and operational efficiency mapping of MW-scale vanadium redox flow battery for improved technoeconomic analysis

A novel data-driven, machine-learning-based method for modeling the instantaneous power losses of a distribution-sited 2 MW/8MWh vanadium redox flow battery (VRFB), a grid-scale electrochemical storage technology, is introduced and compared against benchmark empirical modeling approaches, including symmetric and asymmetric models, as well as a recent convex hull modeling approach. The novel loss modeling method introduces several advantages over the benchmark models and over simplistic efficiency estimates, the most significant of which is that the model can accurately reflect the stepwise and non-linear parasitic losses associated with the duty cycles of mechanical auxiliary systems like pump motor drives and blower fans. Residuals of the models are compared; the proposed data driven model features significantly improved accuracy over the benchmark models. The model's coefficient of determination is also improved relative to that of the benchmark models. Furthermore, a novel method for visualization of operational efficiency of the grid-scale storage technology is introduced. To demonstrate the benefits of the novel data-driven method for modeling the VRFB, the benchmark models and the proposed models are embedded into an Open DSS distribution network model to study two applications of the grid-scale electrical storage system: load leveling for grid support and energy arbitrage. This article demonstrates that the accuracy of the instantaneous power loss model significantly impacts the understanding of the state of charge of the VRFB. In turn, the accuracy of the efficiency modeling of the VRFB impacts the understanding of the potential economic value and technical benefits to the distribution network operators. In conclusion, the presented power loss modeling approach is, therefore, highly relevant for utility-stakeholders, battery asset owners, system engineers, system designers, and financial planners interested in evaluating or optimizing the operation of grid-scale VRFBs.

24 POWER TRANSMISSION AND DISTRIBUTION↗