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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

Validation of High-Fidelity CFD Simulations for Rocket Injector Design

Computational fluid dynamics (CFD) has the potential to improve the historical rocket injector design process by evaluating the sensitivity of performance and injector-driven thermal environments to the details of the injector geometry and key operational parameters. Methodical verification and validation efforts on a range of coaxial injector elements have shown the current production CFD capability must be improved in order to quantitatively impact the injector design process. This paper documents the status of a focused effort to compare and understand the predictive capabilities and computational requirements of a range of CFD methodologies on a set of single element injector model problems. The steady Reynolds-Average Navier-Stokes (RANS), unsteady Reynolds-Average Navier-Stokes (URANS) and three different approaches using the Large Eddy Simulation (LES) technique were used to simulate the initial model problem, a single element coaxial injector using gaseous oxygen and gaseous hydrogen propellants. While one high-fidelity LES result matches the experimental combustion chamber wall heat flux very well, there is no monotonic convergence to the data with increasing computational tool fidelity. Systematic evaluation of key flow field regions such as the flame zone, the head end recirculation zone and the downstream near wall zone has shed significant, though as of yet incomplete, light on the complex, underlying causes for the performance level of each technique. 1 Aerospace Engineer and Combustion CFD Team Leader, MS ER42, NASA MSFC, AL 35812, Senior Member, AIAA. 2 Professor and Director, Computational Combustion Laboratory, School of Aerospace Engineering, 270 Ferst Dr., Atlanta, GA 30332, Associate Fellow, AIAA. 3 Reilly Professor of Engineering, School of Mechanical Engineering, 585 Purdue Mall, West Lafayette, IN 47907, Fellow, AIAA. 4 Principal Member of Technical Staff, Combustion Research Facility, 7011 East Avenue, MS9051, Livermore, CA 94550, Associate Fellow, AIAA. 5 J. L. and G. H. McCain Endowed Chair, Mechanical Engineering, 104 Research Building East, University Park, PA 16802, Fellow, AIAA. American Institute of Aeronautics and Astronautics 1

Tucker, P. Kevin↗
NASA NTRS1997

RL10A-3-3A Rocket Engine Modeling Project

Two RL10A-3-3A rocket engines comprise the main propulsion system for the Centaur upper stage vehicle. Centaur is used with bod Titan and Atlas launch vehicles, carrying military and civilian payloads from high altitudes into orbit and beyond. The RL10 has delivered highly reliable service for the past 30 years. Recently, however, there have been two in-flight failures which have refocused attention on the RL10. This heightened interest has sparked a desire for an independent RL10 modeling capability within NASA and th Air Force. Pratt & Whitney, which presently has the most detailed model of the RL10, also sees merit in having an independent model which could be used as a cross-check with their own simulations. The Space Propulsion Technology Division (SPTD) at the NASA Lewis Research Center has developed a computer model of the RL10A-3-3A. A project team was formed, consisting of experts in the areas of turbomachinery, combustion, and heat transfer. The overall goal of the project was to provide a model of the entire RL10 rocket engine for government use. In the course of the project, the major engine components have been modeled using a combination of simple correlations and detailed component analysis tools (computer codes). The results of these component analyses were verified with data provided by Pratt & Whitney. Select modeling results and test data curves were then integrated to form the RL10 engine system model The purpose of this report is to introduce the reader to the RL10 rocket engine and to describe the engine system model. The RL10 engine and its application to U.S. launch vehicles are described first, followed by a summary of the SPTD project organization, goals, and accomplishments. Simulated output from the system model are shown in comparison with test and flight data for start transient, steady state, and shut-down transient operations. Detailed descriptions of all component analyses, including those not selected for integration with the system model, are included as appendices.

Binder, Michael↗
NASA NTRS2004

Computational studies of Ras and PI3K

Until recently, experimental techniques in molecular cell biology have been the primary means to investigate biological risk upon space radiation. However, computational modeling provides an alternative theoretical approach, which utilizes various computational tools to simulate proteins, nucleotides, and their interactions. In this study, we are focused on using molecular mechanics (MM) and molecular dynamics (MD) to study the mechanism of protein-protein binding and to estimate the binding free energy between proteins. Ras is a key element in a variety of cell processes, and its activation of phosphoinositide 3-kinase (PI3K) is important for survival of transformed cells. Different computational approaches for this particular study are presented to calculate the solvation energies and binding free energies of H-Ras and PI3K. The goal of this study is to establish computational methods to investigate the roles of different proteins played in the cellular responses to space radiation, including modification of protein function through gene mutation, and to support the studies in molecular cell biology and theoretical kinetics models for our risk assessment project.

Ren, Lei↗
NASA NTRSDate not supplied

Toward Adjoint-Based Aeroacoustic Optimization for Propeller and Rotorcraft Applications

The goal of the present project is to build a multidisciplinary, rapid, robust, and accurate computational tool to optimize wing-mounted propeller designs. The full Farassat’s formulation F1Afor aeroacoustic analysis is implemented in the open-source software SU2.This extension enables the prediction of far-field noise generated by moving sources. The formulation is verified, for a stationary and rotating sphere in a wind tunnel and for a tiltrotor in forward flight, by comparing the acoustic predictions ofSU2 with the predictions computed by NASA’s aeroacoustics code ANOPP2. The algorithmic differentiation capability of SU2 provides discretely consistent, adjoint-based sensitivity analysis for this formulation. The adjoint-based sensitivities are verified through comparison with complex-step sensitivities

R Omur Icke↗
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↗
DOE OSTI2022

Accurate determination of solvation free energies of neutral organic compounds from first principles

The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various degrees, for an arbitrary system of molecules they have not been achieved simultaneously. For biophysical ensembles that exist at room temperature and pressure, and where the entropic contributions are on par with interaction strengths, it is the free energies that are both most important and most difficult to predict. We compute the free energies of solvation for a diverse set of neutral organic compounds using a polarizable force field fitted entirely to ab initio calculations. The mean absolute errors (MAE) of hydration, cyclohexane solvation, and corresponding partition coefficients are 0.2 kcal/mol, 0.3 kcal/mol and 0.22 log units, i.e. within chemical accuracy. The model (ARROW FF) is multipolar, polarizable, and its accompanying simulation stack includes nuclear quantum effects (NQE). The simulation tools’ computational efficiency is on a par with current state-of-the-art packages. The construction of a wide-coverage molecular modelling toolset from first principles, together with its excellent predictive ability in the liquid phase is a major advance in biomolecular simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Assessment of software methods for estimating protein-protein relative binding affinities

A growing number of computational tools have been developed to accurately and rapidly predict the impact of amino acid mutations on protein-protein relative binding affinities. Such tools have many applications, for example, designing new drugs and studying evolutionary mechanisms. In the search for accuracy, many of these methods employ expensive yet rigorous molecular dynamics simulations. By contrast, non-rigorous methods use less exhaustive statistical mechanics, allowing for more efficient calculations. However, it is unclear if such methods retain enough accuracy to replace rigorous methods in binding affinity calculations. This trade-off between accuracy and computational expense makes it difficult to determine the best method for a particular system or study. Here, eight non-rigorous computational methods were assessed using eight antibody-antigen and eight non-antibody-antigen complexes for their ability to accurately predict relative binding affinities (ΔΔG) for 654 single mutations. In addition to assessing accuracy, we analyzed the CPU cost and performance for each method using a variety of physico-chemical structural features. This allowed us to posit scenarios in which each method may be best utilized. Most methods performed worse when applied to antibody-antigen complexes compared to non-antibody-antigen complexes. Rosetta-based JayZ and EasyE methods classified mutations as destabilizing (ΔΔG < -0.5 kcal/mol) with high (83–98%) accuracy and a relatively low computational cost for non-antibody-antigen complexes. Some of the most accurate results for antibody-antigen systems came from combining molecular dynamics with FoldX with a correlation coefficient (r) of 0.46, but this was also the most computationally expensive method. Overall, our results suggest these methods can be used to quickly and accurately predict stabilizing versus destabilizing mutations but are less accurate at predicting actual binding affinities. This study highlights the need for continued development of reliable, accessible, and reproducible methods for predicting binding affinities in antibody-antigen proteins and provides a recipe for using current methods.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Advances in Multiscale Modeling of Lignocellulosic Biomass

Applications and associated processing technologies of lignocellulosic biomass are becoming more important as we endeavor to meet societal demand for fuels, chemicals, and materials from renewable resources. Meanwhile, the rapidly expanding availability and capabilities of high-performance computing present an unprecedented opportunity to accelerate development of technologies surrounding lignocellulose utilization. In order to realize this potential, suitable modeling frameworks must be constructed that effectively capture the multiscale complexity and tremendous variety exhibited by lignocellulosic materials. In our assessment of previous endeavors towards this goal, several important shortcomings have been identified: (1) the lack of multiscale integration strategies that capture emergent properties and behaviors spanning different length scales, and (2) the inability of many modeling approaches to effectively capture the variability and diversity of lignocellulose that arise from both natural and process-induced sources. In this perspective, we survey previous modeling approaches for lignocellulose and simulations processes involving its chemical and mechanical transformation, and suggest opportunities for future development to enhance the utility of computational tools to address barriers to widespread adoption of a renewable bioeconomy.

09 BIOMASS FUELS↗
DOE OSTI2021

Philympics 2021: Prophage Predictions Perplex Programs

Most bacterial genomes contain integrated bacteriophages—prophages—in various states of decay. Many are active and able to excise from the genome and replicate, while others are cryptic prophages, remnants of their former selves. Over the last two decades, many computational tools have been developed to identify the prophage components of bacterial genomes, and it is a particularly active area for the application of machine learning approaches. However, progress is hindered and comparisons thwarted because there are no manually curated bacterial genomes that can be used to test new prophage prediction algorithms. Here, we present a library of gold-standard bacterial genome annotations that include manually curated prophage annotations, and a computational framework to compare the predictions from different algorithms. We use this suite to compare all extant stand-alone prophage prediction algorithms to identify their strengths and weaknesses. We provide a FAIR dataset for prophage identification, and demonstrate the accuracy, precision, recall, and f 1 score from the analysis of seven different algorithms for the prediction of prophages. We discuss caveats and concerns in this analysis and how those concerns may be mitigated.

Roach, Michael J.↗
NASA NTRS2002

The NASA Low-Pressure Turbine Flow Physics Program: A Review

An overview of the NASA Glenn Low-Pressure Turbine (LPT) Flow Physics Program will be presented. The flow in the LPT is unique for the gas turbine. It is characterized by low Reynolds number and high freestream turbulence intensity and is dominated by interplay of three basic mechanisms: transition, separation and wake interaction. The flow of most interest is on the suction surface, where large losses are generated due to separation. The LPT is a large, multistage, heavy, jet engine component that suffers efficiency degradation between takeoff and cruise conditions due to decrease in Reynolds number with altitude. The performance penalty is around 2 points for large commercial bypass engines and as much as 7 points for small, high cruise altitude, military engines. The gas-turbine industry is very interested in improving the performance of the LPT and in reducing its weight, part count and cost. Many improvements can be accomplished by improved airfoil design, mainly by increasing the airfoil loading that can yield reduction of airfoils and improved performance. In addition, there is a strong interest in reducing the design cycle time and cost. Key enablers of the needed improvements are computational tools that can accurately predict LPT flows. Current CFD tools in use cannot yet satisfactorily predict the unsteady, transitional and separated flow in the LPT. The main reasons are inadequate transition & turbulence models and incomplete understanding of the LPT flow physics. NASA Glenn has established its LPT program to answer these needs. The main goal of the program is to develop and assess models for unsteady CFD of LPT flows. An approach that consists of complementing and augmenting experimental and computational work elements has been adopted. The work is performed in-house and by several academic institutions, in cooperation and interaction with industry. The program was reviewed at the Minnowbrook II meeting in 1997. This review will summarize the progress that was made since and will introduce newly started projects. The LPT program is focused on three areas: acquisition of experimental and numerical databases and on modeling and computation. Priority was initially given to experiments. There are three classes of experiments: simulated LPT passages, linear cascade, both with and without wakes, and low-speed rotating rig. They are being conducted as follows: At NASA GRC on a flat surface with blade pressure distribution, at the US Naval Academy on a curved surface. The addition of wakes is studied at the University of Minnesota in a curved passage with a retractable wake generator, and at Texas A&M University in a linear cascade with continuously running wake generator. The pressure distribution of the Pratt & Whitney blade 'Pak B' is used in all these experiments. Experiments have been performed also in the GEAE Low-Speed Rotating Turbine (LSRT) rig with GE-designed airfoils. Work on numerically generated database is in progress at the University of Kentucky, using the DNS/LES code LESTool developed there. Turbulence/transition model assessment and development is performed also at the University of Kentucky, where a new intermittency transport model was developed and many experimental test cases have been numerically computed. Assessments of models using simulations of multistage LPT experiments were performed at Virginia Commonwealth University using the Corsair code. Work on suction surface separation delay, using passive and active flow-control, has also been initiated. Following the overview, Principal Investigators attending the workshop will present in detail several of the projects supported by NASA.

Ashpis, David E.↗
DOE OSTI2025

Visual‐Analytics Bridge Complexity and Accessibility for Robust Urban Water Planning

Urban water resources planning is complicated by unprecedented uncertainty in supply and demand. Real‐world planning often simplifies the full range of uncertainty faced by a system into a limited set of deterministic scenarios to enhance accessibility for decision‐makers and the public. However, overlooking uncertainty can expose the system to failures. On the other end of the spectrum, academically developed tools for scenario analysis rigorously quantify the combined effects of multiple sources of uncertainty, but the practical application of these models is limited by the challenges of information visualization and communication of results. In short, municipal water supply planners lack access to planning frameworks that effectively integrate a rigorous treatment of uncertainty with accessible, user‐friendly visual and interactive tools to enhance user accessibility. In this work, we fill this gap by proposing Visual‐Robust Decision Making, and demonstrate an application for the city of Santa Barbara (SB), CA. Santa Barbara faces multiple uncertainties from pending state and federal regulations to changing hydrology and water demand. The city seeks to increase its water portfolio robustness by expanding its seawater desalination plant, but must decide how much capacity to add. We introduce computational tools that assess uncertainty across nine uncertain drivers identified with the help of water planners in SB. To allow public participation in the desalination expansion decision, we develop interactive visual‐analytics to aid decision‐makers and stakeholders in navigating complex scenario analysis outcomes. Our results quantify the tradeoffs between increased capacity and system robustness and aim to enhance participation and uncertainty characterization of urban water planning efforts.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1995

Discontinuously Stiffened Composite Panel under Compressive Loading

The design of composite structures requires an evaluation of their safety and durability under service loads and possible overload conditions. This paper presents a computational tool that has been developed to examine the response of stiffened composite panels via the simulation of damage initiation, growth, accumulation, progression, and propagation to structural fracture or collapse. The structural durability of a composite panel with a discontinuous stiffener is investigated under compressive loading induced by the gradual displacement of an end support. Results indicate damage initiation and progression to have significant effects on structural behavior under loading. Utilization of an integrated computer code for structural durability assessment is demonstrated.

Minnetyan, Levon↗
NASA NTRSDate not supplied

Streamline‐Traced, External‐Compression Supersonic Inlets for Mach 2

A computational study was performed to explore the aerodynamic design and performance of streamline-traced, external‐compression (STEX) inlets for Mach 2.0. The performance metrics included inlet flow rates, total pressure recovery, and total pressure distortion. The study explored the use of round and flattened capture cross‐sections and a bleed slot. The design of the inlet and generation of the inlet geometry was performed using the Supersonic Inlet Design and Analysis (SUPIN) Tool. Computational grids were generated, and methods of computational fluid dynamics (CFD) were applied to solve the three dimensional, turbulent flow through the inlets using the Wind‐US CFD flow solver. It was found that the use of a bleed slot with about 5% bleed resulted in an inlet total pressure recovery of 95% at Mach 2 with acceptable radial and circumferential total pressure distortion. It was also found that there was only a slight decrease in performance between a round and flattened capture cross‐section. This suggests that the use of streamline tracing offers flexibility in shaping the inlet capture cross‐section for a more favorable integration with an aircraft wing or fuselage. This flexibility and the good performance of the inlet provides a novel inlet design for future commercial supersonic aircraft.

Computational Fluid Dynamics↗
DOE OSTI2021

Computational Astrophysics in the Era of Technological Heterogeneity [Slides]

The HPC landscape is changing and we’re headed toward an era where compute specialization will be prevalent. There are opportunities for co-design that can influence this future. Technological heterogeneity will be a major challenge unless we shift our approach to developing the computational tools for astrophysics. Parthenon provides convenient functionality and a bright future for block structured AMR applications. Phoebus is a new (soon-to-be) open source code for relativistic astro that promises excellent performance, portability, and unique physics capabilities.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Damage progression in stiffened composite panels

The design of composite structures requires an evaluation of their safety and durability under service loads and possible overload conditions. This paper presents a computational tool that has been developed to examine the response of stiffened composite panels via the simulation of damage initiation, growth, accumulation, progression, and propagation to structural fracture or co*lapse. The structural durability of a composite panel with a discontinuous stiffener is investigated under compressive loading induced by the gradual displacement of an end support. Results indicate damage initiation and progression to have significant effects on structural behavior under loading. Utilization of an integrated computer code for structural durability assessment is demonstrated.

Minnetyan, Levon↗
NASA NTRS1997

Current Lewis Turbomachinery Research: Building on our Legacy of Excellence

This Wu Chang-Hua lecture is concerned with the development of analysis and computational capability for turbomachinery flows which is based on detailed flow field physics. A brief review of the work of Professor Wu is presented as well as a summary of the current NASA aeropropulsion programs. Two major areas of research are described in order to determine our predictive capabilities using modern day computational tools evolved from the work of Professor Wu. In one of these areas, namely transonic rotor flow, it is demonstrated that a high level of accuracy is obtainable provided sufficient geometric detail is simulated. In the second case, namely turbine heat transfer, our capability is lacking for rotating blade rows and experimental correlations will provide needed information in the near term. It is believed that continuing progress will allow us to realize the full computational potential and its impact on design time and cost.

Povinelli, Louis A.↗
NASA NTRSDate not supplied

Streamline-Traced, External-Compression Supersonic Inlets for Mach 2

A computational study was performed to explore the aerodynamic design and performance of streamline-traced, external-compression (STEX) inlets for Mach 2.0. The performance metrics included inlet flow rates, total pressure recovery, and total pressure distortion. The study explored the use of round and flattened capture cross-sections and a bleed slot. The design of the inlet and generation of the inlet geometry was performed using the Supersonic Inlet Design and Analysis(SUPIN) Tool. Computational grids were generated, and methods of computational fluid dynamics (CFD) were applied to solve the three-dimensional, turbulent flow through the inlets using the Wind-US CFD flow solver. It was found that the use of a bleed slot with about 5% bleed resulted in an inlet total pressure recovery of 95% at Mach 2 with acceptable radial and circumferential total pressure distortion. It was also found that there was only a slight decrease in performance between a round and flattened capture cross-section. This suggests that the use of streamline tracing offers flexibility in shaping the inlet capture cross-section for a more favorable integration with an aircraft wing or fuselage. This flexibility and the good performance of the inlet provides a novel inlet design for future commercial supersonic aircraft.

Computational Fluid Dynamics↗
NASA NTRS1997

Combined Numerical/Analytical Perturbation Solutions of the Navier-Stokes Equations for Aerodynamic (Ejector Nozzle) Flows

In spite of the rapid advances in both scalar and parallel computational tools, the large number and breadth of variables involved in aerodynamic systems make the use of parabolized or even boundary layer fluid flow models impractical for both preliminary design and inverse design problems. Given this restriction, we have concluded that reduced or approximate models are an important family of tools for design purposes. This study of a combined perturbation/numerical modeling methodology with an application to ejector-mixer nozzles (shown schematically in the following figure) is nearing completion. The work is being funded by a grant from the NASA Lewis Research Center to Texas A&M University. These ejector-mixer nozzle models are designed to be of use to the High Speed Civil Transport Program and may be adopted by both NASA and industry. A computer code incorporating the ejector-mixer models is under development. This code, the Differential Reduced Ejector/Mixer Analysis (DREA), can be run fast enough to be used as a subroutine or to be called by a design optimization routine. Simplified conservation equations--x-momentum, energy, and mass conservation--are used to define the model. Unlike other preliminary design models, DREA requires minimal empirical input and includes vortical mixing and a fully compressible formulation among other features. DREA is being validated by comparing it with results obtained from open literature and proprietary industry data. Preliminary results for a subsonic ejector and a supersonic ejector are shown. In addition, dedicated experiments have been performed at Texas A&M. These experiments use a hydraulic/gas flow analog to provide information about the inviscid mixing interface structure. Final validation and documentation of this work is expected by May of 1997. However, preliminary versions of DREA can be expected in early 1997. In summary, DREA provides a sufficiently detailed and realistic ejector-mixer nozzle model at a computational cost compatible with preliminary design applications.

DeChant, Lawrence J.↗