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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Modeling Workloads of a Linear Electromagnetic Code for Load Balancing Matrix Assembly

This report presents our work to model the workloads of a linear electromagnetic application based on the method of moments in the frequency domain to effectively load balance the matrix assembly. This application is particularly challenging to load balance due to its lack of persistent iterative behavior, its operation under tight memory constraint (where the matrix may fill 80% of memory on each node), and the algorithmic complexity of the computational method. This report describes the first step in our work to apply an inspector-executor approach for load balancing workloads where key parameters are exposed during the inspector phase and a pre-trained model is applied to predict relative task weights for the load balancer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of electrocatalytic processes. Here, a vast array of theoretical and computational methods have been developed to study electrochemical PCET. These methods can be used to calculate redox potentials and pKa values for molecular electrocatalysts, proton-coupled redox potentials and bond dissociation free energies for PCET at metal and semiconductor interfaces, and reorganization energies associated with electrochemical PCET. Periodic density functional theory can also be used to compute PCET activation energies and perform molecular dynamics simulations of electrochemical interfaces. Various approaches for maintaining a constant electrode potential in electronic structure calculations and modeling complex interactions in the electric double layer (EDL) have been developed. Theoretical formulations for both homogeneous and heterogeneous electrochemical PCET spanning the adiabatic, nonadiabatic, and solvent-controlled regimes have been developed and provide analytical expressions for the rate constants and current densities as functions of applied potential. The quantum mechanical treatment of the proton and inclusion of excited vibronic states have been shown to be critical for describing experimental data, such as Tafel slopes and potential dependent kinetic isotope effects. The calculated rate constants can be used as input to microkinetic models and voltammogram simulations to elucidate complex electrocatalytic processes.

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

Ion-chain sympathetic cooling and gate dynamics

Sympathetic cooling is a technique often employed to mitigate motional heating in trapped-ion quantum computers. However, choosing system parameters such as number of coolants and cooling duty cycle for optimal gate performance requires evaluating trade-offs between motional errors and other slower errors such as qubit dephasing. The optimal parameters depend on cooling power, heating rate, and ion spacing in a particular system. In this study, we aim to analyze best practices for sympathetic cooling of long chains of trapped ions using analytical and computational methods. We use a case study to show that optimal cooling performance is achieved when coolants are placed at the center of the chain and provide a perturbative upper bound on the cooling limit of a mode given a particular set of cooling parameters. In addition, using computational tools, we analyze the trade-off between the number of coolant ions in a chain and the center-of-mass mode heating rate. We also show that cooling as often as possible when running a circuit is optimal when the qubit coherence time is otherwise long. These results provide a roadmap for how to choose sympathetic cooling parameters to maximize circuit performance in trapped-ion quantum computers using long chains of ions.

Cooling & trapping↗
NASA NTRS2015

Cohesive Laws for Analyzing Through-Crack Propagation in Cross Ply Laminates

The laminate cohesive approach (LCA) is a methodology for the experimental characterization of cohesive through-the-thickness damage propagation in fiber-reinforced polymer matrix composites. LCA has several advantages over other existing approaches for cohesive law characterization, including: visual measurements of crack length are not required, structural effects are accounted for, and LCA can be applied when the specimen is too small to achieve steady-state fracture. In this work, the applicability of this method is investigated for two material systems: IM7/8552, a conventional prepreg, and AS4/VRM34, a non-crimp fabric cured using an out-of-autoclave process. The compact tension specimen configuration is used to propagate stable Mode I damage. Trilinear cohesive laws are characterized using the fracture toughness and the notch tip opening displacement. Test results are compared for the IM7/8552 specimens with notches machined by waterjet and by wire slurry saw. It is shown that the test results are nearly identical for both notch tip preparations methods, indicating that significant specimen preparation time and cost savings can be realized by using the waterjet to notch the specimen instead of the wire slurry saw. The accuracy of the cohesive laws characterized herein are assessed by reproducing the structural response of the test specimens using computational methods. The applicability of the characterization procedure for inferring lamina fracture toughness is also discussed.

Bergan, Andrew C.↗
NASA NTRS2009

NASA Iced Aerodynamics and Controls Current Research

This slide presentation reviews the state of current research in the area of aerodynamics and aircraft control with ice conditions by the Aviation Safety Program, part of the Integrated Resilient Aircraft Controls Project (IRAC). Included in the presentation is a overview of the modeling efforts. The objective of the modeling is to develop experimental and computational methods to model and predict aircraft response during adverse flight conditions, including icing. The Aircraft icing modeling efforts includes the Ice-Contaminated Aerodynamics Modeling, which examines the effects of ice contamination on aircraft aerodynamics, and CFD modeling of ice-contaminated aircraft aerodynamics, and Advanced Ice Accretion Process Modeling which examines the physics of ice accretion, and works on computational modeling of ice accretions. The IRAC testbed, a Generic Transport Model (GTM) and its use in the investigation of the effects of icing on its aerodynamics is also reviewed. This has led to a more thorough understanding and models, both theoretical and empirical of icing physics and ice accretion for airframes, advanced 3D ice accretion prediction codes, CFD methods for iced aerodynamics and better understanding of aircraft iced aerodynamics and its effects on control surface effectiveness.

Addy, Gene↗
DOE OSTI2025

Data Compilation and Analysis from the Sirius-1 Experiment at TREAT for Transient Simulation Validation

This report assembles comprehensive data from the Sirius-1 experiment conducted by Idaho National Laboratory in collaboration with the National Aeronautics and Space Administration. The primary goal is to provide a robust data set that external users can utilize for the validation of computational methods for transient multiphysics simulations. By compiling all relevant data, including experiment design calculations, detailed engineering drawings for the experiment and data from reactor and fuel specimen measurement, this report is intended to serves as a reference for researchers and engineers working on the development and validation of computational models for transient nuclear behavior.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
NASA NTRS1975

Graphics Flutter Analysis Methods, an interactive computing system at Lockheed-California Company

An interactive computer graphics system, Graphics Flutter Analysis Methods (GFAM), was developed to complement FAMAS, a matrix-oriented batch computing system, and other computer programs in performing complex numerical calculations using a fully integrated data management system. GFAM has many of the matrix operation capabilities found in FAMAS, but on a smaller scale, and is utilized when the analysis requires a high degree of interaction between the engineer and computer, and schedule constraints exclude the use of batch entry programs. Applications of GFAM to a variety of preliminary design, development design, and project modification programs suggest that interactive flutter analysis using matrix representations is a feasible and cost effective computing tool.

Radovcich, N. A.↗
NASA NTRS1980

A computational and experimental study of high Reynolds number viscous/inviscid interaction about a cone at high angle of attack

The flow over a 5 deg semi-angle cone at incidence in supersonic flow is studied as a model problem for the flow over aircraft forebodies. A computational method utilizing the conically symmetric Navier-Stokes equations is used to obtain theoretical flow results which are compared with experimental data from the Ames Research Center 6- by 6-Foot Wind Tunnel and with results from a cone model sting mounted on an F-15 aircraft. The computed results agree well with the wind-tunnel data but less well with the flight data. Modification of the algebraic turbulence model was necessary to reflect an apparent lower turbulence level in flight than was present in the wind tunnel.

Mcrae, D. S.↗
NASA NTRS1980

Complex configuration analysis at transonic speeds

Advanced performance requirements of new combat and transport aircraft together with design time constraints intensify the development and application of three dimensional computational analyses. A computational method which was developed for the specific purpose of providing an engineering analysis of complex aircraft configurations at transonic speeds. Particular attention is given to the recently incorporated wing viscous interaction and canard capabilities. The treatment of fuselage fairings, nacelles, and pylons is reviewed. The means for keeping computing resources at reasonable levels are identified. Three configurations were selected for correlations with experimental data. Taken together, the comparisons illustrate the full extent of current analysis capabilities. The configurations include: (1) a wing fuselage canard fighter; (2) a transport with fuselage fairings, four nacelles, four pylons; and (3) a space vehicle which includes an external fuel tank and rocket boosters (transonic launch configuration).

Boppe, C. W.↗
NASA NTRS1989

Users' manual for the Langley high speed propeller noise prediction program (DFP-ATP)

The use of the Dunn-Farassat-Padula Advanced Technology Propeller (DFP-ATP) noise prediction program which computes the periodic acoustic pressure signature and spectrum generated by propellers moving with supersonic helical tip speeds is described. The program has the capacity of predicting noise produced by a single-rotation propeller (SRP) or a counter-rotation propeller (CRP) system with steady or unsteady blade loading. The computational method is based on two theoretical formulations developed by Farassat. One formulation is appropriate for subsonic sources, and the other for transonic or supersonic sources. Detailed descriptions of user input, program output, and two test cases are presented, as well as brief discussions of the theoretical formulations and computational algorithms employed.

Dunn, M. H.↗
DOE OSTI2021

The sum is greater than the parts: exploiting microbial communities to achieve complex functions

We report multi-species microbial communities are ubiquitous in nature. The widespread prevalence of these communities is due to highly elaborated interactions among their members thereby accomplishing metabolic functions that are unattainable by individual members alone. Harnessing these communal capabilities is an emerging field in biotechnology. The rational intervention of microbial communities for the purpose of improved function has been facilitated in part by developments in multi-omics approaches, synthetic biology, and computational methods. Recent studies have demonstrated the benefits of rational interventions to human and animal health as well as agricultural productivity. Emergent technologies, such as in situ modification of complex microbial community and community metabolic modeling, represent an avenue to engineer sustainable microbial communities. In this opinion, we review relevant computational and experimental approaches to study and engineer microbial communities and discuss their potential for biotechnological applications.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1973

Martian surface coordinates

The resolution of the pictures from the Mariner 9 mission determines the distribution of the control points, as well as the gaps in the planet-wide control net. After discussing the photogrammetric equations and the computational method used to establish the planet-wide control net and the secondary net, the camera stations and the assumed physical properties of Mars are considered. Subsequent paragraphs contain a description of the control points, their measurements, and a discussion of how distortions are removed. Finally, results of the computations are given, with tables of coordinates for the control points.

Davies, M. E.↗
NASA NTRS2004

Turbomachine Sealing and Secondary Flows: Review of Rotordynamics Issues in Inherently Unsteady Flow Systems With Small Clearances - Part 2

Today's computational methods enable the determination of forces in complex systems, but without field validation data, or feedback, there is a high risk of failure when the design envelope is challenged. The data of Childs and Bently and field data reported in NASA Conference Proceedings serve as sources of design information for the development of these computational codes. Over time all turbomachines degrade and instabilities often develop, requiring responsible, accurate, turbomachine diagnostics with proper decisions to prevent failures. Tam et al. (numerical) and Bently and Muszynska (analytical) models corroborate and implicate that destabilizing factors are related through increases in the fluid-force average circumferential velocity. The stability threshold can be controlled by external swirl and swirl brakes and increases in radial fluid film stiffness (e.g., hydrostatic and ambient pressures) to enhance rotor stability. Also cited are drum rotor self-excited oscillations, where the classic fix is to add a split or severed damper ring or cylindrical damper drum, and the Benkert-Wachter work that engendered swirl brake concepts. For a smooth-operating, reliable, long-lived machine, designers must pay very close attention to sealing dynamics and diagnostic methods. Correcting the seals enabled the space shuttle main engine high-pressure fuel turbopump (SSME HPFTP) to operate successfully.

Hendricks, R. C.↗
DOE OSTI2021

Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1

The rise of antibiotic resistance calls for new therapeutics targeting resistance factors such as the New Delhi metallo-β-lactamase 1 (NDM-1), a bacterial enzyme that degrades β-lactam antibiotics. We present structure-guided computational methods for designing peptide macrocycles built from mixtures of l - and d -amino acids that are able to bind to and inhibit targets of therapeutic interest. Our methods explicitly consider the propensity of a peptide to favor a binding-competent conformation, which we found to predict rank order of experimentally observed IC 50 values across seven designed NDM-1- inhibiting peptides. We were able to determine X-ray crystal structures of three of the designed inhibitors in complex with NDM-1, and in all three the conformation of the peptide is very close to the computationally designed model. In two of the three structures, the binding mode with NDM-1 is also very similar to the design model, while in the third, we observed an alternative binding mode likely arising from internal symmetry in the shape of the design combined with flexibility of the target. Although challenges remain in robustly predicting target backbone changes, binding mode, and the effects of mutations on binding affinity, our methods for designing ordered, binding-competent macrocycles should have broad applicability to a wide range of therapeutic targets.

42 ENGINEERING↗
NASA NTRS2001

Vortical Flow Prediction Using an Adaptive Unstructured Grid Method

A computational fluid dynamics (CFD) method has been employed to compute vortical flows around slender wing/body configurations. The emphasis of the paper is on the effectiveness of an adaptive grid procedure in "capturing" concentrated vortices generated at sharp edges or flow separation lines of lifting surfaces flying at high angles of attack. The method is based on a tetrahedral unstructured grid technology developed at the NASA Langley Research Center. Two steady-state, subsonic, inviscid and Navier-Stokes flow test cases are presented to demonstrate the applicability of the method for solving practical vortical flow problems. The first test case concerns vortex flow over a simple 65' delta wing with different values of leading-edge bluntness, and the second case is that of a more complex fighter configuration. The superiority of the adapted solutions in capturing the vortex flow structure over the conventional unadapted results is demonstrated by comparisons with the windtunnel experimental data. The study shows that numerical prediction of vortical flows is highly sensitive to the local grid resolution and that the implementation of grid adaptation is essential when applying CFD methods to such complicated flow problems.

Pirzadeh, Shahyar Z.↗
NASA NTRS2001

Vortical Flow Prediction Using an Adaptive Unstructured Grid Method

A computational fluid dynamics (CFD) method has been employed to compute vortical flows around slender wing/body configurations. The emphasis of the paper is on the effectiveness of an adaptive grid procedure in "capturing" concentrated vortices generated at sharp edges or flow separation lines of lifting surfaces flying at high angles of attack. The method is based on a tetrahedral unstructured grid technology developed at the NASA Langley Research Center. Two steady-state, subsonic, inviscid and Navier-Stokes flow test cases are presented to demonstrate the applicability of the method for solving practical vortical flow problems. The first test case concerns vortex flow over a simple 65deg delta wing with different values of leading-edge bluntness, and the second case is that of a more complex fighter configuration. The superiority of the adapted solutions in capturing the vortex flow structure over the conventional unadapted results is demonstrated by comparisons with the windtunnel experimental data. The study shows that numerical prediction of vortical flows is highly sensitive to the local grid resolution and that the implementation of grid adaptation is essential when applying CFD methods to such complicated flow problems.

Pirzadeh, Shahyar Z.↗