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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Clear air turbulence forecasting techniques

A method to improve clear air turbulence (CAT) forecasting by more effectively using the currently operational rawinsonde (RW) system is discussed. The method is called the Diagnostic Richardson Number Tendency (DRT) technique. The technique does not attempt to use the RW as a direct detector of the turbulent motion or even of the CAT mechanism structure but rather senses the synoptic scale centers of action which provide the energy to the CAT mechanism at the mesoscale level. The DRT algorithm is deterministic rather than statistical in nature, using the hydrodynamic equations (equations of motion) relevant to the synoptic scale. However, interpretation, by necessity, is probabilistic. What is most important with respect to its operational implementation is that this method uses the same input data as currently used by the operational National Meteorological Center prognostic models.

Keller, J. L.↗
NASA NTRS1986

Open system magnetic evolution of the taos plateau volcanic field, Northern New Mexico. I - The petrology and geochemistry of the servilleta basalt

MULTIFIT, an embodiment of the conceptual structure needed in modeling multisource and multiprocess magmatic systems, is described. This program, which uses familiar materials balance methodology and the equilibrium form of the Rayleigh equations, links evolutionary arrays, which is turn collectively relate the starting and final compositions of a given magmatic system. Moreover, MULTIFIT incorporates variations within major element data arrays; the linkage between them can be tested using an extension of the least squares algorithm, which selects the best branch point according to the minimum-sum-of-squared-residuals criterion. Advantages and disadvantages of the materials balance approach used in this program are discussed, an example is provided, and equations utilized by MULTIFIT are summarized. While MULTIFIT may not be the best approach for poorly constrained models involving partial melting for complex mixing, it may ultimately prove useful for ascertaining trace element partition coefficients in magnetic systems.

Dungan, M. A.↗
NASA NTRS1990

Adaptive grid embedding for the two-dimensional flux-split Euler equations

A numerical algorithm is presented for solving the 2-D flux-split Euler equations using a multigrid method with adaptive grid embedding. The method uses an unstructured data set along with a system of pointers for communication on the irregularly shaped grid topologies. An explicit two-stage time advancement scheme is implemented. A multigrid algorithm is used to provide grid level communication and to accelerate the convergence of the solution to steady state. Results are presented for a subcritical airfoil and a transonic airfoil with 3 levels of adaptation. Comparisons are made with a structured upwind Euler code which uses the same flux integration techniques of the present algorithm. Good agreement is obtained with converged surface pressure coefficients. The lift coefficients of the adaptive code are within 2 1/2 percent of the structured code for the sub-critical case and within 4 1/2 percent of the structured code for the transonic case using approximately one-third the number of grid points.

Warren, Gary Patrick↗
NASA NTRS1990

An improved fully stressed design algorithm for plate/shell structures

The stress-ratio algorithm associated with fully stressed design philosophy has been used as a convenient tool to achieve minimum weight design of strength-limited structures. The algorithm is effective and converges quickly for many cases. However, it presents extremely slow oscillatory iteration histories for plate-thickness design problems that involve transverse bending loads. Modification of the basic algorithm presented in this paper provides an effective remedy to this problem when both membrane and bending loads are present. The modified resizing algorithm requires numerical solutions of a fourth-order algebraic equation. No additional data, beyond the ordinary static analysis results, are required.

Miura, H.↗
NASA NTRS1991

Finite element structural redesign by large admissible perturbations

In structural redesign, two structural states are involved; the baseline (known) State S1 with unacceptable performance, and the objective (unknown) State S2 with given performance specifications. The difference between the two states in performance and design variables may be as high as 100 percent or more depending on the scale of the structure. A Perturbation Approach to Redesign (PAR) is presented to relate any two structural states S1 and S2 that are modeled by the same finite element model and represented by different values of the design variables. General perturbation equations are derived expressing implicitly the natural frequencies, dynamic modes, static deflections, static stresses, Euler buckling loads, and buckling modes of the objective S2 in terms of its performance specifications, and S1 data and Finite Element Analysis (FEA) results. Large Admissible Perturbation (LEAP) algorithms are implemented in code RESTRUCT to define the objective S2 incrementally without trial and error by postprocessing FEA results of S1 with no additional FEAs. Systematic numerical applications in redesign of a 10 element 48 degree of freedom (dof) beam, a 104 element 192 dof offshore tower, a 64 element 216 dof plate, and a 144 element 896 dof cylindrical shell show the accuracy, efficiency, and potential of PAR to find an objective state that may differ 100 percent from the baseline design.

Bernitsas, Michael M.↗
NASA NTRS1992

NASA Lewis steady-state heat pipe code users manual

The NASA Lewis heat pipe code was developed to predict the performance of heat pipes in the steady state. The code can be used as a design tool on a personal computer or with a suitable calling routine, as a subroutine for a mainframe radiator code. A variety of wick structures, including a user input option, can be used. Heat pipes with multiple evaporators, condensers, and adiabatic sections in series and with wick structures that differ among sections can be modeled. Several working fluids can be chosen, including potassium, sodium, and lithium, for which monomer-dimer equilibrium is considered. The code incorporates a vapor flow algorithm that treats compressibility and axially varying heat input. This code facilitates the determination of heat pipe operating temperatures and heat pipe limits that may be encountered at the specified heat input and environment temperature. Data are input to the computer through a user-interactive input subroutine. Output, such as liquid and vapor pressures and temperatures, is printed at equally spaced axial positions along the pipe as determined by the user.

Tower, Leonard K.↗
DOE OSTI2019

Short-term traffic state prediction from latent structures: Accuracy vs. efficiency

Recently, deep learning models have shown promising performances in many research areas, including traffic states prediction, due to their ability to model complex nonlinear relationships. However, deep learning models also have drawbacks that make them less preferable for certain short-term traffic prediction applications. For example, they require a large amount of data for model training, which is also computationally expensive. Moreover, deep learning models lack interpretability of the results. This paper develops a short-term traffic states forecasting algorithm based on partial least square (PLS) to help enhance real-time decision-making and build better insights into traffic data. The proposed model is capable of predicting short-term traffic states accurately and efficiently by capturing dominant spatiotemporal features and day-to-day variations from collinear and correlated traffic data. Three case studies are developed to demonstrate the proposed model in short-term traffic prediction applications.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Flat-histogram extrapolation as a useful tool in the age of big data

In this work, we review recent work by the authors to revisit the concept of extrapolating thermodynamic properties of classical systems using statistical mechanical principles. Specifically, we discuss how the combination of these principles with biased sampling techniques enables the prediction of free energy landscapes and other detailed information, such as structural properties, of the system in question. Remarkably accurate estimates of physical properties across a broad range of conditions have been achieved using this approach, greatly reducing the number of simulations needed to explore a given system's behaviour. While approximate, these extrapolations significantly amplify the amount of reasonably accurate information that can be extracted from simulations enabling a small set of them to feed data-intensive regression algorithms such as neural networks. Thus, this extrapolation methodology represents a useful tool for performing tasks such as high-throughput screening of physical properties, optimising force field parameters, exploring equilibrium phase behaviour, and enabling theory-guided data science for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Towards automating structural discovery in scanning transmission electron microscopy *

Abstract Scanning transmission electron microscopy is now the primary tool for exploring functional materials on the atomic level. Often, features of interest are highly localized in specific regions in the material, such as ferroelectric domain walls, extended defects, or second phase inclusions. Selecting regions to image for structural and chemical discovery via atomically resolved imaging has traditionally proceeded via human operators making semi-informed judgements on sampling locations and parameters. Recent efforts at automation for structural and physical discovery have pointed towards the use of ‘active learning’ methods that utilize Bayesian optimization with surrogate models to quickly find relevant regions of interest. Yet despite the potential importance of this direction, there is a general lack of certainty in selecting relevant control algorithms and how to balance a priori knowledge of the material system with knowledge derived during experimentation. Here we address this gap by developing the automated experiment workflows with several combinations to both illustrate the effects of these choices and demonstrate the tradeoffs associated with each in terms of accuracy, robustness, and susceptibility to hyperparameters for structural discovery. We discuss possible methods to build descriptors using the raw image data and deep learning based semantic segmentation, as well as the implementation of variational autoencoder based representation. Furthermore, each workflow is applied to a range of feature sizes including NiO pillars within a La:SrMnO 3 matrix, ferroelectric domains in BiFeO 3 , and topological defects in graphene. The code developed in this manuscript is open sourced and will be released at github.com/nccreang/AE_Workflows .

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Poisson hurdle model-based method for clustering microbiome features

Abstract Motivation High-throughput sequencing technologies have greatly facilitated microbiome research and have generated a large volume of microbiome data with the potential to answer key questions regarding microbiome assembly, structure and function. Cluster analysis aims to group features that behave similarly across treatments, and such grouping helps to highlight the functional relationships among features and may provide biological insights into microbiome networks. However, clustering microbiome data are challenging due to the sparsity and high dimensionality. Results We propose a model-based clustering method based on Poisson hurdle models for sparse microbiome count data. We describe an expectation–maximization algorithm and a modified version using simulated annealing to conduct the cluster analysis. Moreover, we provide algorithms for initialization and choosing the number of clusters. Simulation results demonstrate that our proposed methods provide better clustering results than alternative methods under a variety of settings. We also apply the proposed method to a sorghum rhizosphere microbiome dataset that results in interesting biological findings. Availability and implementation R package is freely available for download at https://cran.r-project.org/package=PHclust. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1990

Atmospheric water parameters in mid-latitude cyclones observed by microwave radiometry and compared to model calculations

Existing and experimental algorithms for various parameters of atmospheric water content such as integrated water vapor, cloud water, precipitation, are used to examine the distribution of these quantities in mid latitude cyclones. The data was obtained from signals given by the special sensor microwave/imager (SSM/I) and compared with data from the nimbus scanning multichannel microwave radiometer (SMMR) for North Atlantic cyclones. The potential of microwave remote sensing for enhancing knowledge of the horizontal structure of these storms and to aid the development and testing of the cloud and precipitation aspects of limited area numerical models of cyclonic storms is investigated.

Katsaros, Kristina B.↗
NASA NTRS2006

Non-linear controls influence functions in an aircraft dynamics simulator

In the development and testing of novel structural and controls concepts, such as morphing aircraft wings, appropriate models are needed for proper system characterization. In most instances, available system models do not provide the required additional degrees of freedom for morphing structures but may be modified to some extent to achieve a compatible system. The objective of this study is to apply wind tunnel data collected for an Unmanned Air Vehicle (UAV), that implements trailing edge morphing, to create a non-linear dynamics simulator, using well defined rigid body equations of motion, where the aircraft stability derivatives change with control deflection. An analysis of this wind tunnel data, using data extraction algorithms, was performed to determine the reference aerodynamic force and moment coefficients for the aircraft. Further, non-linear influence functions were obtained for each of the aircraft s control surfaces, including the sixteen trailing edge flap segments. These non-linear controls influence functions are applied to the aircraft dynamics to produce deflection-dependent aircraft stability derivatives in a non-linear dynamics simulator. Time domain analysis of the aircraft motion, trajectory, and state histories can be performed using these nonlinear dynamics and may be visualized using a 3-dimensional aircraft model. Linear system models can be extracted to facilitate frequency domain analysis of the system and for control law development. The results of this study are useful in similar projects where trailing edge morphing is employed and will be instrumental in the University of Maryland s continuing study of active wing load control.

Guerreiro, Nelson M.↗
NASA NTRS2017

Guidelines for VCCT-Based Interlaminar Fatigue and Progressive Failure Finite Element Analysis

This document is intended to detail the theoretical basis, equations, references and data that are necessary to enhance the functionality of commercially available Finite Element codes, with the objective of having functionality better suited for the aerospace industry in the area of composite structural analysis. The specific area of focus will be improvements to composite interlaminar fatigue and progressive interlaminar failure. Suggestions are biased towards codes that perform interlaminar Linear Elastic Fracture Mechanics (LEFM) using Virtual Crack Closure Technique (VCCT)-based algorithms [1,2]. All aspects of the science associated with composite interlaminar crack growth are not fully developed and the codes developed to predict this mode of failure must be programmed with sufficient flexibility to accommodate new functional relationships as the science matures.

Deobald, Lyle R.↗
DOE OSTI2020

TriC: Distributed-memory Triangle Counting by Exploiting the Graph Structure

Graph analytics has emerged as an important tool in the analysis of large scale data from diverse application domains such as social networks, cyber security and bioinformatics. Counting the number of triangles in a graph is a fundamental kernel with several applications such as detecting the community structure of a graph or in identifying important vertices in a graph. The ubiquity of massive datasets is driving the need to scale graph analytics on parallel systems. However, numerous challenges exist in efficiently parallelizing graph algorithms, especially on distributed-memory systems. Irregular memory accesses and communication patterns, low computation to communication ratios, and the need for frequent synchronization are some of the leading challenges. In this paper, we present TriC, our distributed-memory implementation of triangle counting in graphs using the Message Passing Interface (MPI), as a submission to the 2020 GraphChallenge competition. Using a set of synthetic and real-world inputs from the challenge, we demonstrate a speedup of up to 90x relative to previous work on 32 processor-cores of a NERSC Cori node. We also provide details from distributed runs with up to8192 processes along with strong scaling results. The observations presented in this work provide an understanding of the system-level bottlenecks at scale that specifically impact sparse-irregular workloads and will therefore benefit other efforts to parallelize graph algorithms.

Halappanavar, Mahantesh↗
DOE OSTI2021

LoTToR: An Algorithm for Missing-Wedge Correction of the Low-Tilt Tomographic 3D Reconstruction of a Single-Molecule Structure (LoTToR) v1.0

The low-tilt tomographic reconstruction (LoTToR) method is a post-processing method to correct the missing-wedge artifact, which contains a model-free iteration process under a set of constraints in real and reciprocal spaces. A proof of concept is conducted by using the LoTToR on a phantom, i.e., a simulated 3D reconstruction from a low-tilt series of images, including that within a tilt range of ±15°. The method is validated by using both negative-staining (NS) and cryo-electron tomography (cryo-ET) experimental data. A significantly reduced missing-wedge artifact verifies the capability of LoTToR, suggesting a new tool to support the future study of macromolecular dynamics, fluctuation and chemical activity from the viewpoint of single-molecule 3D structure determination. Moreover, the software can be used for hospital computer tomography (CT) to reduce the radiation damage to patients without reducing the CT image quality.

Ren, Gang↗
NASA NTRS1991

Numerical algorithm comparison for the accurate and efficient computation of high-incidence vortical flow

Computations from two Navier-Stokes codes, NSS and F3D, are presented for a tangent-ogive-cylinder body at high angle of attack. Features of this steady flow include a pair of primary vortices on the leeward side of the body as well as secondary vortices. The topological and physical plausibility of this vortical structure is discussed. The accuracy of these codes are assessed by comparison of the numerical solutions with experimental data. The effects of turbulence model, numerical dissipation, and grid refinement are presented. The overall efficiency of these codes are also assessed by examining their convergence rates, computational time per time step, and maximum allowable time step for time-accurate computations. Overall, the numerical results from both codes compared equally well with experimental data, however, the NSS code was found to be significantly more efficient than the F3D code.

Chaderjian, Neal M.↗
DOE OSTI2024

Combined Machine Learning and Molecular Dynamics Reveal Two States of Hydration of a Single Functional Group of Cationic Polymeric Brushes

The state of hydration of a macromolecular system regulates a plethora of different properties of such a system. In this article, we develop a novel machine learning (ML) approach, based on the unsupervised clustering algorithm, for probing the hydration behavior of the {N(CH 3 ) 3 } + functional group of the PMETAC [Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride] polyelectrolyte (PE) brush system. The PE brushes and the brush-supported water molecules and counterions (chloride ions) are first described using all-atom molecular dynamics (MD) simulations. The simulation data is subsequently used in our ML framework to identify that (1) the {N(CH 3 ) 3 } + functional groups of the PMETAC brushes have two distinct hydration states with one state (state 1) being characterized by less structured water molecules and the other state (state 2) being characterized by more structured water molecules and (2) an enhancement in the brush grafting density leads to the progressive dissapparenace of state 2. An increase in the grafting density increases the number of chloride counterions in a given volume around the {N(CH 3 ) 3 } + functional group and increases the number of shared water molecules between the {N(CH 3 ) 3 } + and Cl - . The chloride counterions are associated with a hydration layer with much less structured water molecules. Therefore, with an increase in the grafting density, an increase in the percentage of shared water molecules leads to the prevalence of the hydration state [of the {N(CH 3 ) 3 } + moiety] with less structured water molecules. Finally, we explain how the present findings are commensurate with two key previous related results, namely a significantly large chloride ion mobility inside the PMETAC brush layer and the {N(CH 3 ) 3 } + -Cl - average distance remaining independent of the PMETAC brush grafting density. Furthermore, we anticipate that the combined ML-MD-simulation approach proposed in this study can be adapted to probe other soft matter systems to reveal new insights of the underlying mechanisms of emergent phenomenon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

py4DSTEM: A Software Package for Four-Dimensional Scanning Transmission Electron Microscopy Data Analysis

Scanning transmission electron microscopy (STEM) allows for imaging, diffraction, and spectroscopy of materials on length scales ranging from microns to atoms. By using a high-speed, direct electron detector, it is now possible to record a full two-dimensional (2D) image of the diffracted electron beam at each probe position, typically a 2D grid of probe positions. These 4D-STEM datasets are rich in information, including signatures of the local structure, orientation, deformation, electromagnetic fields, and other sample-dependent properties. However, extracting this information requires complex analysis pipelines that include data wrangling, calibration, analysis, and visualization, all while maintaining robustness against imaging distortions and artifacts. In this paper, we present py4DSTEM, an analysis toolkit for measuring material properties from 4D-STEM datasets, written in the Python language and released with an open-source license. We describe the algorithmic steps for dataset calibration and various 4D-STEM property measurements in detail and present results from several experimental datasets. We also implement a simple and universal file format appropriate for electron microscopy data in py4DSTEM, which uses the open-source HDF5 standard. We hope this tool will benefit the research community and help improve the standards for data and computational methods in electron microscopy, and we invite the community to contribute to this ongoing project.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗