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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Biomolecular assembly processes in the design of novel functional materials

Nature admits innumerable examples where efficient, remarkably parallelized, and precise organization of modular building blocks (e.g., molecules, particles) leads to diverse, complex, and functional structures. Unraveling such processes in order to mimic Nature’s design strategies remains the Holy Grail in establishing a multiscale paradigm for programmable materials production. Success in this endeavor would revolutionize the efficiency and precision with which complex materials are designed and synthesized, and would spawn novel, functional structures tailored precisely for applications. Among promising approaches to this bottom-up strategy is the use of particle-tethered, complementary single-stranded DNA (ssDNA) for programming particle assembly mediated by DNA hybridization into complex structures. The overall goal of our work was to develop a comprehensive computational and theoretical strategy aimed at overcoming current barriers in self-assembly of DNA-functionalized particles (DFPs).

36 MATERIALS SCIENCE↗
NASA NTRS2013

CFD Extraction Tool for TecPlot From DPLR Solutions

This invention is a TecPlot macro of a computer program in the TecPlot programming language that processes data from DPLR solutions in TecPlot format. DPLR (Data-Parallel Line Relaxation) is a NASA computational fluid dynamics (CFD) code, and TecPlot is a commercial CFD post-processing tool. The Tec- Plot data is in SI units (same as DPLR output). The invention converts the SI units into British units. The macro modifies the TecPlot data with unit conversions, and adds some extra calculations. After unit conversions, the macro cuts a slice, and adds vectors on the current plot for output format. The macro can also process surface solutions. Existing solutions use manual conversion and superposition. The conversion is complicated because it must be applied to a range of inter-related scalars and vectors to describe a 2D or 3D flow field. It processes the CFD solution to create superposition/comparison of scalars and vectors. The existing manual solution is cumbersome, open to errors, slow, and cannot be inserted into an automated process. This invention is quick and easy to use, and can be inserted into an automated data-processing algorithm.

Norman, David↗
DOE OSTI2022

Narrow-Band Least-Squares Infrasound Array Processing

Infrasound data from arrays can be used to detect, locate, and quantify a variety of natural and anthropogenic sources from local to remote distances. However, many array processing methods use a single broad frequency range to process the data, which can lead to signals of interest being missed due to the choice of frequency limits or simultaneous clutter sources. In this work, we introduce a new open-source Python code that processes infrasound array data in multiple sequential narrow frequency bands using the least-squares approach. We test our algorithm on a few examples of natural sources (volcanic eruptions, mass movements, and bolides) for a variety of array configurations. Our method reduces the need to choose frequency limits for processing, which may result in missed signals, and it is parallelized to decrease the computational burden. Improvements of our narrow-band least-squares algorithm over broad-band least-squares processing include the ability to distinguish between multiple simultaneous sources if distinct in their frequency content (e.g., microbarom or surf vs. volcanic eruption), the ability to track changes in frequency content of a signal through time, and a decreased need to fine-tune frequency limits for processing. We incorporate a measure of planarity of the wavefield across the array (sigma tau, στ) as well as the ability to utilize the robust least trimmed squares algorithm to improve signal processing and insight into array performance. Our implementation allows for more detailed characterization of infrasound signals recorded at arrays that can improve monitoring and enhance research capabilities.

58 GEOSCIENCES↗
DOE OSTI2020

GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Understanding and mitigating degradation in amine-based sorbents for CO 2 direct air capture

The success of direct air capture (DAC) of CO 2 depends on sorbents that combine high capacity, low energy requirements, and long-term durability. Amine-based sorbents-including solid-supported aminopolymers, grafted amines, and amine-functionalized resins-remain the leading candidates, but their limited lifetimes drive up costs and constrain deployment. In this review, we outline the current understanding of amine-based sorbent degradation with an emphasis on clearly identifying what is known about structure-property-performance relationships, as well as important knowledge gaps. More specifically, we discuss how polymer chemistry, sorbent design variables, and environmental and process conditions contribute to performance loss. In parallel, we outline how advances in spectroscopy, modeling, and accelerated testing are beginning to illuminate chemical and physical degradation mechanisms. Looking forward, we identify future research directions that will be critical for gaining a deeper understanding of degradation, as well as opportunities for developing innovative mitigation strategies for improving the lifetime of amine-based sorbents.

organic↗
DOE OSTI2025

Hardware acceleration for HPS algorithms in two and three dimensions

We provide a flexible, open-source framework for hardware acceleration, namely massively-parallel execution on general-purpose graphics processing units (GPUs), applied to the hierarchical Poincaré–Steklov (HPS) family of algorithms for building fast direct solvers for linear elliptic partial differential equations. To take full advantage of the power of hardware acceleration, we propose two variants of HPS algorithms to improve performance on two- and three-dimensional problems. In the two-dimensional setting, we introduce a novel recomputation strategy that minimizes costly data transfers to and from the GPU; in three dimensions, we modify and extend the adaptive discretization technique of Geldermans and Gillman [1] to greatly reduce peak memory usage. We provide an open-source implementation of these methods written in JAX, a high-level accelerated linear algebra package, which allows for the first integration of a high-order fast direct solver with automatic differentiation tools. We conclude with extensive numerical examples showing our methods are fast and accurate on two- and three-dimensional problems.

Fast direct solvers↗
DOE OSTI2024

Collisionless cooling of perpendicular electron temperature in the thermal quench of a magnetized plasma

Thermal quench of a nearly collisionless plasma against an isolated cooling boundary or region is an undesirable off-normal event in magnetic fusion experiments, but an ubiquitous process of cosmological importance in astrophysical plasmas. Parallel transport theory of ambipolar-constrained tail electron loss is known to predict rapid cooling of the parallel electron temperature $T_{e\Vert}$ although $T_{e\Vert}$ is difficult to diagnose in actual experiments. Instead direct experimental measurements can readily track the perpendicular electron temperature $T_{e\bot}$ via electron cyclotron emission. The physics underlying the observed fast drop in $T_{e\bot}$ requires a resolution. Here two collisionless mechanisms, dilutional cooling by infalling cold electrons and wave-particle interaction by two families of whistler instabilities, are shown to enable fast $T_{e\bot}$ cooling that closely tracks the mostly collisionless crash of $T_{e\Vert}$. These findings motivate both experimental validation and reexamination of a broad class of plasma cooling problems in laboratory, space, and astrophysical settings.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Arrayed in vivo barcoding for multiplexed sequence verification of plasmid DNA and demultiplexing of pooled libraries

Sequence verification of plasmid DNA is critical for many cloning and molecular biology workflows. To leverage high-throughput sequencing, several methods have been developed that add a unique DNA barcode to individual samples prior to pooling and sequencing. However, these methods require an individual plasmid extraction and/or in vitro barcoding reaction for each sample processed, limiting throughput and adding cost. Here, we develop an arrayed in vivo plasmid barcoding platform that enables pooled plasmid extraction and library preparation for Oxford Nanopore sequencing. This method has a high accuracy and recovery rate, and greatly increases throughput and reduces cost relative to other plasmid barcoding methods or Sanger sequencing. We use in vivo barcoding to sequence verify >45 000 plasmids and show that the method can be used to transform error-containing dispersed plasmid pools into sequence-perfect arrays or well-balanced pools. In vivo barcoding does not require any specialized equipment beyond a low-overhead Oxford Nanopore sequencer, enabling most labs to flexibly process hundreds to thousands of plasmids in parallel.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Sparse Linear Solvers for Large-scale Electromagnetic Transient Simulations

Linear solvers form the basis for electromagnetic transient (EMT) simulations. There is a need to speed up EMT simulations as larger regions are analyzed using EMT simulations. For the same, the performance of linear solvers plays an important role. Exploiting the sparsity of the matrices generated in EMT simulations could assist with speed-up. Scalability is also crucial as power grids expand, demanding solutions capable of accommodating the increasing system size. Recent studies from the North American Electric Reliability Corporation (NERC) increasingly emphasize that EMT simulation models of the power grid will grow larger with the inclusion of power electronics components. Parallelisms in sparsity patterns exploit modern central processing units (CPUs), multi-core CPUs, and graphics processing units (GPUs) architectures in sparse solver designs. Therefore, this paper explores publicly available existing linear solvers and investigates their efficiency in large-scale power grid simulations. A large-scale power grid is developed by increasing the size of the IEEE 39 bus test system to up to 39000 bus systems.

Hsu, Kuan-Chieh↗
DOE OSTI2020

Hydration Mechanisms in Nanoparticle Interaction and Surface Energetics

Work on the project advanced molecular level understanding, prediction and control of nanoscale hydration in salt solutions under electric stimuli or ionic patterning. Permeation of nanoporous electrodes at preset voltage underlies the function of ultracapacitors. Transitory regulation of wetting in nanoporous media by electric field spans an array of applications in materials, energy storage, and separation sciences. The physically related modulation of nanoparticle solubility by surface charges can significantly extend the range of the nanomaterial applications, improve processing techniques, and potentially alleviate environmental concerns. Pore/solution equilibria, and activated kinetics of liquid gating by nanoconfined electrolytes are challenging problems at the forefront of experimental and theoretical research. Addressing these problems from a molecular perspective required the development of state-of-the-art simulation algorithms in statistical mechanics to capture complex processes in open systems under electric control. Parallel studies of wetting and dispersibility of polar and ionizing particles aim to uncover predictive relations between electrowetting, chemical functionalization, and geometry of nanomaterial particles. By nonequilibrium dynamic modeling, we elucidated electrolyte flow in nanochanels and associated electrokinetic energy conversion. Research on the program provided training opportunities for the next generation of scientists in computational chemistry. Insights, and methods from the project implicate broad segment of researchers in energy and nanosciences, materials and surface chemistry.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Airborne LiDAR to Improve Canopy Fuels Mapping for Wildfire Modeling

Increasing conflict between wildfire and the built environment has increased the need for more up-to-date and finer resolution canopy fuels data to improve wildfire modeling and associated risk forecasts. The US Forest Service and US Department of the Interior’s LANDFIRE product, which provides 30-m resolution canopy fuels data for the entire US, is one of the most widely used sources of fuels data. However, the last complete mapping effort for LANDFIRE is based on 2016 conditions, and subsequent updates reflect disturbances 1-2 years behind the release year. Airborne systems equipped with Light Detection and Ranging (LiDAR) sensors can be deployed to actively sense canopy structure and estimate canopy fuels data (cover, height, base height, bulk density) at finer resolutions. Canopy base height (CBH) and canopy bulk density (CBD) are difficult to measure both in the field and in LiDAR point clouds. Still, they are important for accurately modeling crown fires, which are often intense and difficult to contain. Additionally, point cloud datasets are large, and calculations require efficient utilization of computational resources. To address these challenges, we are working on an approach that uses openly available National Ecological Observatory Network (NEON) airborne LiDAR data, with calculations processed in the R programming language and parallelized through the lidR package. CBH and CBD are often derived from tree height, diameter at breast height, and species-specific allometries using the Fire and Fuels Extension of the Forest Vegetation Simulator (FFE-FVS). We aim to test if airborne LiDAR can estimate CBH and CBD without the use of empirical equations. Reliable estimates of canopy fuels data directly from airborne LiDAR could streamline quick, fine-resolution updates for use in wildfire behavior models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Predicting Selective Laser Printing Print Quality of Polymer Powders through Melt Flow Index

Selective Laser Sintering (SLS) uses a precisely controlled laser to fuse polymer powder to build complex 3D shapes. While SLS covers a wide application space, the processing knowledge of polymer powder is limited, restricting the number of commercial powders available. This study serves to expand the processing knowledge of polypropylene and polyethylene in parallel with a “mature” SLS feedstock, nylon, through melt flow index (MFI) characterization. Differential Scanning Calorimetry (DSC) was used to explore the sintering window of the polymers. Polyethylene and polypropylene exhibited a relatively narrow sintering window between 4 – 5 °C, whereas the sintering window of nylon was much wider, between 23 – 24 °C. This suggests that the print quality between polyethylene and polypropylene would be similar; however, X-ray computed tomography revealed a higher volume of print defects, voids, and de lamination in polyethylene than in polypropylene. MFI analysis provided additional insight into the difference in print quality, as the MFI of polyethylene was 7.16 g/10 min, 9.95 g/10 min for polypropylene, and 17.23 g/10 min for nylon. MFI is inversely correlated to melt viscosity, and a low melt viscosity is desired for proper coalescing between the layers and particles. These results suggest that MFI is a promising tool, in conjunction with traditional thermal analysis, for screening candidate powder feedstocks for SLS and optimization of print parameters for novel powders.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Initial results from the NASA Lewis Bumpy Torus experiment

Initial results were obtained from low power operation of the NASA Lewis Bumpy Torus experiment, in which a steady-state ion heating method based on the modified Penning discharge is applied in a bumpy torus confinement geometry. The magnet facility consists of 12 superconducting coils, each 19 cm i.d. and capable of 3.0 T, equally spaced in a toroidal array 1.52 m in major diameter. A 18 cm i.d. anode ring is located at each of the 12 midplanes and is maintained at high positive potentials by a dc power supply. Initial observations indicate electron temperatures from 10 to 150 eV, and ion kinetic temperatures from 200 eV to 1200 eV. Two modes of operation were observed, which depend on background pressure, and have different radial density profiles. Steady state neutron production was observed. The ion heating process in the bumpy torus appears to parallel closely the mechanism observed when the modified Penning discharge was operated in a simple magnetic mirror field.

Roth, J. R.↗
NASA NTRS1978

The current status of super computers

In this paper, commercially available super computers are surveyed. Computer performance in general is limited by circuit speeds and physical size. Assuming the use of the fastest technology, super computers typically use parallelism in the form of either vector processing or array processing to obtain performance. The Burroughs Scientific Processor is an array computer with 16 separate processors, the Cray-1 and CDC STAR-100 are vector processors, the Goodyear Aerospace STARAN is an array processor with up to 8192 single bit processors, and the Systems Development Corporation PEPE is a collection of up to 288 separate processors.

Knight, J. C.↗
NASA NTRS1980

Design of a massively parallel processor

The massively parallel processor (MPP) system is designed to process satellite imagery at high rates. A large number (16,384) of processing elements (PE's) are configured in a square array. For optimum performance on operands of arbitrary length, processing is performed in a bit-serial manner. On 8-bit integer data, addition can occur at 6553 million operations per second (MOPS) and multiplication at 1861 MOPS. On 32-bit floating-point data, addition can occur at 430 MOPS and multiplication at 216 MOPS.

Batcher, K. E.↗
NASA NTRS1981

Avenues and incentives for commercial use of a low-gravity environment

The scientific and commercial utilization of the low-g environments for materials research and for process and product development is considered. Any products of commercial interest which necessitate processing in space will probably be low volume, high value items. To encourage the commercialization of materials processing in low-g, NASA, in parallel with establishing and demonstrating the scientific/technological precepts for analyzing and using a low-g environment, is establishing the legal and management mechanisms to share in the cost and risk of early commercial ventures, and is now working with commercial firms on a case-by basis to explore applications of this new technology to specific needs of the company.

Brown, R. L.↗
NASA NTRS1980

Bulk processing techniques for very large areas - Landsat classification of California

In 1977, California Law AB452 was passed to provide a mandate for the California Department of Forestry (CDF) to design and implement an information system to assess the forest land base for multiple uses and values. In connection with this mandate, a land-cover map of the entire state, emphasizing forest types, was produced. In producing this map, the latest techniques in digital image mosaicking were combined with the highspeed processing capability available on the ILLIAC IV parallel processor and other computer systems at the Ames Research Center (ARC). An operational and very responsive analysis method was developed at ARC that permitted on-time response to weekly workshops conducted with CDF field personnel to identify all 1,200 spectral classes and to produce final products. Over 100,000,000 acres were classified in the period between December 1, 1978, and April 15, 1979. All analyses were conducted using existing software.

Newland, W.↗