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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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NASA NTRS1991

A physical interpretation of brightness temperatures observed by the microwave sounding units based upon raobs

Ten years (1979-1988) of Microwave Sounding Unit (MSU) data from five satellites were calibrated and processed using procedures described by Spence and Christy (1990) and Spenser et al. (1990). The data are averaged at one month and 2.5-deg grid resolution, and the monthly anomalies in channel 2 are computed from annual cycles measured at each gridpoint. The anomalies at gridpoints are then compared with anomalies computed from radiosonde data.

Spencer, Roy W.↗

NASA NTRS1991

A histogram-based technique for rapid vector extraction from PIV photographs

A new analysis technique, performed totally in the image plane, is proposed which rapidly extracts all available vectors from individual interrogation regions on PIV photographs. The technique avoids the need for using Fourier transforms with the associated computational burden. The data acquisition and analysis procedure is described, and results of a preliminary simulation study to evaluate the accuracy of the technique are presented. Recently obtained PIV photographs are analyzed.

Humphreys, William M., Jr.↗

NASA NTRS1952

Detailed computational procedure for design of cascade blades with prescribed velocity distributions in compressible potential flows

A detailed step-by-step computational outline is presented for the design of two-dimensional cascade blades having a prescribed velocity distribution on the blade in a potential flow of the usual compressible fluid. The outline is based on the assumption that the magnitude of the velocity in the flow of the usual compressible nonviscous fluid is proportional to the magnitude of the velocity in the flow of a compressible nonviscous fluid with linear pressure-volume relation.

Costello, George R↗

DOE OSTI2019

Parallel beamlet dose calculation via beamlet contexts in a distributed multi‐GPU framework

Purpose Dose calculation is one of the most computationally intensive, yet essential tasks in the treatment planning process. With the recent interest in automatic beam orientation and arc trajectory optimization techniques, there is a great need for more efficient model‐based dose calculation algorithms that can accommodate hundreds to thousands of beam candidates at once. Foundational work has shown the translation of dose calculation algorithms to graphical processing units ( GPU s), lending to remarkable gains in processing efficiency. But these methods provide parallelization of dose for only a single beamlet, serializing the calculation of multiple beamlets and under‐utilizing the potential of modern GPU s. In this paper, the authors propose a framework enabling parallel computation of many beamlet doses using a novel beamlet context transformation and further embed this approach in a scalable network of multi‐ GPU computational nodes. Methods The proposed context‐based transformation separates beamlet‐local density and TERMA into distinct beamlet contexts that independently provide sufficient data for beamlet dose calculation. Beamlet contexts are arranged in a composite context array with dosimetric isolation, and the context array is subjected to a GPU collapsed‐cone convolution superposition procedure, producing the set of beamlet‐specific dose distributions in a single pass. Dose from each context is converted to a sparse representation for efficient storage and retrieval during treatment plan optimization. The context radius is a new parameter permitting flexibility between the speed and fidelity of the dose calculation process. A distributed manager‐worker architecture is constructed around the context‐based GPU dose calculation approach supporting an arbitrary number of worker nodes and resident GPU s. Phantom experiments were executed to verify the accuracy of the context‐based approach compared to Monte Carlo and a reference CPU ‐ CCCS implementation for single beamlets and broad beams composed by addition of beamlets. Dose for representative 4 π beam sets was calculated in lung and prostate cases to compare its efficiency with that of an existing beamlet‐sequential GPU ‐ CCCS implementation. Code profiling was also performed to evaluate the scalability of the framework across many networked GPU s. Results The dosimetric accuracy of the context‐based method displays <1.35% and 2.35% average error from the existing serialized CPU ‐ CCCS algorithm and Monte Carlo simulation for beamlet‐specific PDD s in water and slab phantoms, respectively. The context‐based method demonstrates substantial speedup of up to two orders of magnitude over the beamlet‐sequential GPU ‐ CCCS method in the tested configurations. The context‐based framework demonstrates near linear scaling in the number of distributed compute nodes and GPU s employed, indicating that it is flexible enough to meet the performance requirements of most users by simply increasing the hardware utilization. Conclusions The context‐based approach demonstrates a new expectation of performance for beamlet‐based dose calculation methods. This approach has been successful in accelerating the dose calculation process for very large‐scale treatment planning problems ‐ such as automatic 4 π IMRT beam orientation and VMAT arc trajectory selection, with hundreds of thousands of beamlets ‐ in clinically feasible timeframes. The flexibility of this framework makes it as a strong candidate for use in a variety of other very large‐scale treatment planning tasks and clinical workflows.

Neph, Ryan↗

DOE OSTI2018

qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps

Here, proteins and ligands sample a conformational ensemble that governs molecular recognition, activity, and dissociation. In structure-based drug design, access to this conformational ensemble is critical to understand the balance between entropy and enthalpy in lead optimization. However, ligand conformational heterogeneity is currently severely underreported in crystal structures in the Protein Data Bank, owing in part to a lack of automated and unbiased procedures to model an ensemble of protein–ligand states into X-ray data. Here, we designed a computational method, qFit-ligand , to automatically resolve conformationally averaged ligand heterogeneity in crystal structures, and applied it to a large set of protein receptor–ligand complexes. In an analysis of the cancer related BRD4 domain, we found that up to 29% of protein crystal structures bound with drug-like molecules present evidence of unmodeled, averaged, relatively isoenergetic conformations in ligand–receptor interactions. In many retrospective cases, these alternate conformations were adventitiously exploited to guide compound design, resulting in improved potency or selectivity. Combining qFit-ligand with high-throughput screening or multitemperature crystallography could therefore augment the structure-based drug design toolbox.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Evaluating the effects of real power losses in optimal power flow based storage integration

This study proposes a DC optimal power flow (DCOPF) with losses formulation (the `-DCOPF+S problem) and uses it to investigate the role of real power losses in OPF based grid-scale storage integration. We derive the `- DCOPF+S problem by augmenting a standard DCOPF with storage (DCOPF+S) problem to include quadratic real power loss approximations. This procedure leads to a multi-period nonconvex quadratically constrained quadratic program, which we prove can be solved to optimality using either a semidefinite or second order cone relaxation. Our approach has some important benefits over existing models. It is more computationally tractable than ACOPF with storage (ACOPF+S) formulations and the provably exact convex relaxations guarantee that an optimal solution can be attained for a feasible problem. Adding loss approximations to a DCOPF+S model leads to a more accurate representation of locational marginal prices, which have been shown to be critical to determining optimal storage dispatch and siting in prior ACOPF+S based studies. Case studies demonstrate the improved accuracy of the `-DCOPF+S model over a DCOPF+S model and the computational advantages over an ACOPF+S formulation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Exactly energy conserving semi-implicit particle in cell formulation

We report a new particle in cell (PIC) method based on the semi-implicit approach. The novelty of the new method is that unlike any of its semi-implicit predecessors at the same time it retains the explicit computational cycle and conserves energy exactly. Recent research has presented fully implicit methods where energy conservation is obtained as part of a non-linear iteration procedure. The new method (referred to as Energy Conserving Semi-Implicit Method, ECSIM), instead, does not require any non-linear iteration and its computational cycle is similar to that of explicit PIC. The properties of the new method are: i) it conserves energy exactly to round-off for any time step or grid spacing; ii) it is unconditionally stable in time, freeing the user from the need to resolve the electron plasma frequency and allowing the user to select any desired time step; iii) it eliminates the constraint of the finite grid instability, allowing the user to select any desired resolution without being forced to resolve the Debye length; iv) the particle mover has a computational complexity identical to that of the explicit PIC, only the field solver has an increased computational cost. The new ECSIM is tested in a number of benchmarks where accuracy and computational performance are tested. - Highlights: • We present a new fully energy conserving semi-implicit particle in cell (PIC) method based on the implicit moment method (IMM). The new method is called Energy Conserving Implicit Moment Method (ECIMM). • The novelty of the new method is that unlike any of its predecessors at the same time it retains the explicit computational cycle and conserves energy exactly. • The new method is unconditionally stable in time, freeing the user from the need to resolve the electron plasma frequency. • The new method eliminates the constraint of the finite grid instability, allowing the user to select any desired resolution without being forced to resolve the Debye length. • These features are achieved at a reduced cost compared with either previous IMM or fully implicit implementation of PIC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Improving the prediction of DNI with physics-based representation of all-sky circumsolar radiation

Direct normal irradiance (DNI) is often interpreted differently in ground measurements and forecasts using numerical weather prediction (NWP) models, leading to substantial bias in DNI forecasting especially under cloudy-sky conditions. To mitigate the bias, we use the Fast All-sky Radiation Model for Solar applications with DNI (FARMS-DNI) to conduct physics-based simulations of solar radiation in the circumsolar region. The DNI is quantified using the sum of the radiation along the sun direction and the scattered radiation within the circumsolar region. FARMS-DNI is coupled with the Weather Research and Forecasting model with solar extensions (WRF-Solar) to predict day-ahead DNI in 9-km pixels over an extended domain covering the contiguous United States. The DNI forecasts for the entire year of 2018 are validated using surface-based observations at the Atmospheric Radiation Measurement (ARM) and Surface Radiation Budget Network (SURFRAD) sites and a satellite-based solar radiation product developed by the procedure of the National Solar Radiation Data Base (NSRDB). The results show that the WRF-Solar coupled with the conventional Beer-Bouguer-Lambert law underestimes the overall DNI forecasts by 30%-60%, which is a joint effect of the uncertainties in computing the circumsolar radiation and forecasting cloud properties. This bias is significantly reduced by using FARMS-DNI.

14 SOLAR ENERGY↗

DOE OSTI2018

Exact Fluctuations of Nonequilibrium Steady States from Approximate Auxiliary Dynamics

We describe a framework to reduce the computational effort to evaluate large deviation functions of time integrated observables within nonequilibrium steady states. We do this by incorporating an auxiliary dynamics into trajectory based Monte Carlo calculations, through a transformation of the system's propagator using an approximate guiding function. This procedure importance samples the trajectories that most contribute to the large deviation function, mitigating the exponential complexity of such calculations. Here, we illustrate the method by studying driven diffusion and interacting lattice models in one and two spatial dimensions. Finally, our work offers an avenue to calculate large deviation functions for high dimensional systems driven far from equilibrium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

UPC++: A High-Performance Communication Framework for Asynchronous Computation

© 2019 IEEE UPC++ is a C++ library that supports high-performance computation via an asynchronous communication framework. This paper describes a new incarnation that differs substantially from its predecessor, and we discuss the reasons for our design decisions. We present new design features, including future-based asynchrony management, distributed objects, and generalized Remote Procedure Call (RPC). We show microbenchmark performance results demonstrating that one-sided Remote Memory Access (RMA) in UPC++ is competitive with MPI-3 RMA; on a Cray XC40 UPC++ delivers up to a 25% improvement in the latency of blocking RMA put, and up to a 33% bandwidth improvement in an RMA throughput test. We showcase the benefits of UPC++ with irregular applications through a pair of application motifs, a distributed hash table and a sparse solver component. Our distributed hash table in UPC++ delivers near-linear weak scaling up to 34816 cores of a Cray XC40. Our UPC++ implementation of the sparse solver component shows robust strong scaling up to 2048 cores, where it outperforms variants communicating using MPI by up to 3.1x. UPC++ encourages the use of aggressive asynchrony in low-overhead RMA and RPC, improving programmer productivity and delivering high performance in irregular applications.

Bachan, John↗

NASA NTRS1975

MIRADS-2 Implementation Manual

The Marshall Information Retrieval and Display System (MIRADS) which is a data base management system designed to provide the user with a set of generalized file capabilities is presented. The system provides a wide variety of ways to process the contents of the data base and includes capabilities to search, sort, compute, update, and display the data. The process of creating, defining, and loading a data base is generally called the loading process. The steps in the loading process which includes (1) structuring, (2) creating, (3) defining, (4) and implementing the data base for use by MIRADS are defined. The execution of several computer programs is required to successfully complete all steps of the loading process. This library must be established as a cataloged mass storage file as the first step in MIRADS implementation. The procedure for establishing the MIRADS Library is given. The system is currently operational for the UNIVAC 1108 computer system utilizing the Executive Operating System. All procedures relate to the use of MIRADS on the U-1108 computer.

Source record↗

NASA NTRS1976

Data management in engineering

An introduction to computer based data management is presented with an orientation toward the needs of engineering application. The characteristics and structure of data management systems are discussed. A link to familiar engineering applications of computing is established through a discussion of data structure and data access procedures. An example data management system for a hypothetical engineering application is presented.

Browne, J. C.↗

NASA NTRS1981

Prediction of sound radiation from different practical jet engine inlets

Computer codes, capable of producing accurate results for nondimensional wave numbers (based on duct radius) of up to 20, were developed and used to generate results for various other inlet configurations. Both reflection coefficients and radiation patterns were calculated by the integral solution procedure for the following five inlet configurations: the NASA Langley Bellmouth, the NASA Lewis JT-15D-1 ground test nacelle, and three hyperbolic inlets of 50, 70, and 90 degrees. Results obtained are compared with results from other experimental and theoretical studies.

Zinn, B. T.↗

NASA NTRS1985

Prediction of Combustion Gas Deposit Compositions

Demonstrated procedure used to predict accurately chemical compositions of complicated deposit mixtures. NASA Lewis Research Center's Computer Program for Calculation of Complex Chemical Equilibrium Compositions (CEC) used in conjunction with Computer Program for Calculation of Ideal Gas Thermodynamic Data (PAC) and resulting Thermodynamic Data Base (THDATA) to predict deposit compositions from metal or mineral-seeded combustion processes.

Kohl, F. J.↗

NASA NTRS1995

Potential theoretic methods for far field sound radiation calculations

In the area of computational acoustics, procedures which accurately predict the far-field sound radiation are much sought after. A systematic development of such procedures are found in a sequence of papers by Atassi. The method presented here is an alternate approach to predicting far field sound based on simple layer potential theoretic methods. The main advantages of this method are: it requires only a simple free space Green's function, it can accommodate arbitrary shapes of Kirchoff surfaces, and is readily extendable to three-dimensional problems. Moreover, the procedure presented here, though tested for unsteady lifting airfoil problems, can easily be adapted to other areas of interest, such as jet noise radiation problems. Results are presented for lifting airfoil problems and comparisons are made with the results reported by Atassi. Direct comparisons are also made for the flat plate case.

Hariharan, S. I.↗

NASA NTRS2000

Magnetically Actuated Propellant Orientation Experiment, Controlling Fluid Motion With Magnetic Fields in a Low-Gravity Environment

This report details the results of a series of fluid motion experiments to investigate the use of magnets to orient fluids in a low-gravity environment. The fluid of interest for this project was liquid oxygen (LO2) since it exhibits a paramagnetic behavior (is attracted to magnetic fields). However, due to safety and handling concerns, a water-based ferromagnetic mixture (produced by Ferrofluidics Corporation) was selected to simplify procedures. Three ferromagnetic fluid mixture strengths and a nonmagnetic water baseline were tested using three different initial fluid positions with respect to the magnet. Experiment accelerometer data were used with a modified computational fluid dynamics code termed CFX-4 (by AEA Technologies) to predict fluid motion. These predictions compared favorably with experiment video data, verifying the code's ability to predict fluid motion with and without magnetic influences. Additional predictions were generated for LO2 with the same test conditions and geometries used in the testing. Test hardware consisted of a cylindrical Plexiglas tank (6-in. bore with 10-in. length), a 6,000-G rare Earth magnet (10-in. ring), three-axis accelerometer package, and a video recorder system. All tests were conducted aboard the NASA Reduced-Gravity Workshop, a KC-135A aircraft.

Martin, J. J.↗

NASA NTRS2012

Error Estimates of the Ares I Computed Turbulent Ascent Longitudinal Aerodynamic Analysis

Numerical predictions of the longitudinal aerodynamic characteristics for the Ares I class of vehicles, along with the associated error estimate derived from an iterative convergence grid refinement, are presented. Computational results are based on an unstructured grid, Reynolds-averaged Navier-Stokes analysis. The validity of the approach to compute the associated error estimates, derived from a base grid to an extrapolated infinite-size grid, was first demonstrated on a sub-scaled wind tunnel model at representative ascent flow conditions for which the experimental data existed. Such analysis at the transonic flow conditions revealed a maximum deviation of about 23% between the computed longitudinal aerodynamic coefficients with the base grid and the measured data across the entire roll angles. This maximum deviation from the wind tunnel data was associated with the computed normal force coefficient at the transonic flow condition and was reduced to approximately 16% based on the infinite-size grid. However, all the computed aerodynamic coefficients with the base grid at the supersonic flow conditions showed a maximum deviation of only about 8% with that level being improved to approximately 5% for the infinite-size grid. The results and the error estimates based on the established procedure are also presented for the flight flow conditions.

Abdol-Hamid, Khaled S.↗

DOE OSTI2019

2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches

Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of many studies. Here, we present a large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures. First, we screened all bulk materials in the database of Materials Project for layered structures by a topology-based algorithm and theoretically exfoliated them into monolayers. Then, we generated new 2D materials by chemical substitution of elements in known 2D materials by others from the same group in the periodic table. The structural, electronic and energetic properties of these 2D materials are consistently calculated, to provide a starting point for further material screening, data mining, data analysis and artificial intelligence applications. We present the details of computational methodology, data record and technical validation of our publicly available data (http://www.2dmatpedia.org/).

36 MATERIALS SCIENCE↗