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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

AIMSim : An accessible cheminformatics platform for similarity operations on chemicals datasets

The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods. Quantifying molecular similarity is essential in molecular generative modeling, exploratory molecular synthesis campaigns, and drug-discovery applications to assess how new molecules differ from existing ones. Further, most tools target advanced users and lack general implementations accessible to the larger community. In this work, we introduce Artificial Intelligence Molecular Similarity (AIMSim), an accessible cheminformatics platform for performing similarity operations on collections of molecules called molecular datasets. AIMSim provides a unified platform to perform similarity-based tasks on molecular datasets, such as diversity quantification, outlier and novelty analysis, clustering, dimensionality reduction, and inter-molecular comparisons. AIMSim implements all major binary similarity metrics and molecular fingerprints and is provided as a Python package that includes support for command-line use as well as a Graphical User Interface for code-free utilization with fully interactive plots.

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

Accurate models of the added mass force of a uniform random distribution of spherical particles or bubbles

The added mass force resulting from the acceleration of a body in a fluid is of fundamental and practical interest in dispersed multiphase flows. Euler–Lagrange (EL) and Euler–Euler (EE) simulations require closure terms for the added mass force in order to accurately couple the conserved variables between phases. Presently, a more thorough understanding of the added mass force in a multi-particle system is developed based on potential flow resulting in a resistance matrix formulation analogous to Stokesian dynamics. This formulation is then used to generate a dataset of added mass resistance matrices for large systems of randomly generated particles. This methodology is used to create a volume fraction corrected binary model for predicting the added mass force in large systems as well as generate statistics of the added mass force in such systems. This work provides clarification to the theory of the added mass force for particle clouds, and modelling options that may be implemented in existing EL and EE codes.

42 ENGINEERING↗
DOE OSTI2020

TuckerMPI: A Parallel C++/MPI Software Package for Large-scale Data Compression via the Tucker Tensor Decomposition

With this study, our goal is compression of massive-scale grid-structured data, such as the multi-terabyte output of a high-fidelity computational simulation. For such data sets, we have developed a new software package called TuckerMPI, a parallel C++/MPI software package for compressing distributed data. The approach is based on treating the data as a tensor, i.e., a multidimensional array, and computing its truncated Tucker decomposition, a higher-order analogue to the truncated singular value decomposition of a matrix. The result is a low-rank approximation of the original tensor-structured data. Compression efficiency is achieved by detecting latent global structure within the data, which we contrast to most compression methods that are focused on local structure. In this work, we describe TuckerMPI, our implementation of the truncated Tucker decomposition, including details of the data distribution and in-memory layouts, the parallel and serial implementations of the key kernels, and analysis of the storage, communication, and computational costs. We test the software on 4.5 and 6.7 terabyte data sets distributed across 100 s of nodes (1,000 s of MPI processes), achieving compression ratios between 100 and 200,000×, which equates to 99--99.999% compression (depending on the desired accuracy) in substantially less time than it would take to even read the same dataset from a parallel file system. Moreover, we show that our method also allows for reconstruction of partial or down-sampled data on a single node, without a parallel computer so long as the reconstructed portion is small enough to fit on a single machine, e.g., in the instance of reconstructing/visualizing a single down-sampled time step or computing summary statistics. The code is available at https://gitlab.com/tensors/TuckerMPI.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

Integrated source and channel encoded digital communication system design study

Various aspects of space shuttle communication systems were studied. The following major areas were investigated: burst error correction for shuttle command channels; performance optimization and design considerations for Costas receivers with and without bandpass limiting; experimental techniques for measuring low level spectral components of microwave signals; and potential modulation and coding techniques for the Ku-band return link. Results are presented.

Huth, G. K.↗
NASA NTRS1983

Coding for Single-Line Transmission

Digital transmission code combines data and clock signals into single waveform. MADCODE needs four standard integrated circuits in generator and converter plus five small discrete components. MADCODE allows simple coding and decoding for transmission of digital signals over single line.

Madison, L. G.↗
NASA NTRS1982

User's manual for Axisymmetric Diffuser Duct (ADD) code. Volume 1: General ADD code description

This User's Manual contains a complete description of the computer codes known as the AXISYMMETRIC DIFFUSER DUCT code or ADD code. It includes a list of references which describe the formulation of the ADD code and comparisons of calculation with experimental flows. The input/output and general use of the code is described in the first volume. The second volume contains a detailed description of the code including the global structure of the code, list of FORTRAN variables, and descriptions of the subroutines. The third volume contains a detailed description of the CODUCT code which generates coordinate systems for arbitrary axisymmetric ducts.

Anderson, O. L.↗
NASA NTRS1982

User's manual for Axisymmetric Diffuser Duct (ADD) code. Volume 3: ADD code coordinate generator

This User's Manual contains a complete description of the computer codes known as the Axisymmetric Diffuser Duct (ADD) code. It includes a list of references which describe the formulation of the ADD code and comparisons of calculation with experimental flows. The input/output and general use of the code is described in the first volume. The second volume contains a detailed description of the code including the global structure of the code, list of FORTRAN variables, and descriptions of the subroutines. The third volume contains a detailed description of the CODUCT code which generates coordinate systems for arbitrary axisymmetric ducts.

Anderson, O. L.↗
NASA NTRS1983

Heat-transfer distributions on biconics at incidence in hypersonic-hypervelocity He, N2, air, and CO2 flows

Laminar heat transfer rates were measured on spherically blunted, 13 deg/7 deg on axis and bent biconics (fore cone bent 7 deg upward relative to aft cone) at hypersonic hypervelocity flow conditions in the Langley Expansion Tube. Freestream velocities from 4.5 to 6.9 km/sec and Mach numbers from 6 to 9 were generated using helium, nitrogen, air, and carbon dioxide test gases, resulting in normal shock density ratios from 4 to 19. Angle of attack, referenced to the axis of the aft cone, was varied from 0 to 20 deg in 4 deg increments. The effect of nose bend, angle of attack, and real gas phenomena on heating distributions are presented along with comparisons of measurement to prediction from a code which solves the three dimensional parabolized Navier-Stokes equations.

Miller, C. G.↗
NASA NTRS1985

Investigation of flowfields found in typical combustor geometries

Activities undertaken during the entire course of research are summarized. Studies were concerned with experimental and theoretical research on 2-D axisymmetric geometries under low speed nonreacting, turbulent, swirling flow conditions typical of gas turbine and ramjet combustion chambers. They included recirculation zone characterization, time-mean and turbulence simulation in swirling recirculating flow, sudden and gradual expansion flowfields, and furher complexities and parameter influences. The study included the investigation of: a complete range of swirl strengths; swirler performance; downstream contraction nozzle sizes and locations; expansion ratios; and inlet side-wall angles. Their individual and combined effects on the test section flowfield were observed, measured and characterized. Experimental methods included flow visualization (with smoke and neutrally-buoyant helium-filled soap bubbles), five-hole pitot probe time-mean velocity field measurements, and single-, double-, and triple-wire hot-wire anemometry measurements of time-mean velocities, normal and shear Reynolds sresses. Computational methods included development of the STARPIC code from the primitive-variable TEACH computer code, and its use in flowfield prediction and turbulence model development.

Lilley, D. G.↗
NASA NTRS1985

The Structural Finite Element Model of the C-5A

A substructured NASTRAN model of the C-5A was analyzed for several different load conditions. The size of the model and the number of load cases used presented special problems in computer file and space management. This resulted in revisions to the in-house NASTRAN code. Despite the problems encountered the analyses were completed with excellent results.

Mcclellan, G. W.↗
NASA NTRS1985

Potential flow calculations and preliminary wing design in support of an NLF variable sweep transition flight experiment

NASA Langley and NASA Ames-Dryden have defined a variable-sweep transition-flight experiment utilizing the F-14 aircraft to enhance understanding of the interaction of crossflow and Tollmien-Schlichting instabilities on a laminar-boundary-layer transition. The F-14 wing outer panel will be modified to generate favorable pressure gradients on the upper wing surface over a wide range of flight conditions. Extensive computations have been performed using two-dimensional and three-dimensional transonic analysis codes. Flight-test and computational data are compared and shown to validate the applicability of the three-dimensional codes (WBPPW and TAWFIVE). In addition, results from two preliminary glove designs derived from two different approaches to the design problem are presented. Advantages and disadvantages of each approach are identified, and it is concluded that coupling an analysis code with an automated design procedure yields a powerful code with distinct advantages over a 'cut-and-dry' approach.

Waggoner, E. G.↗