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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Factorization Machine‐Based Active Learning for Functional Materials Design with Optimal Initial Data

The optimization of functional materials is important to enhance their properties, but their complex geometries pose great challenges to optimization. Data-driven algorithms efficiently navigate such complex design spaces by learning relationships between material structures and performance metrics to discover high-performance functional materials. Surrogate-based active learning, continually improving its surrogate model by iteratively including high-quality data points, has emerged as a cost-effective data-driven approach. Furthermore, it can be coupled with quantum computing to enhance optimization processes, especially when paired with a special form of surrogate model (i.e., quadratic unconstrained binary optimization), formulated by factorization machine (FM). However, current practices often overlook the variability in design space sizes when determining the initial data size for optimization. In this work, we investigate the optimal initial data sizes required for efficient convergence across various design space sizes. By employing averaged piecewise linear regression, we identify initiation points where convergence begins, highlighting the crucial role of employing adequate initial data in achieving efficient optimization. These results contribute to the efficient optimization of functional materials by ensuring faster convergence and reducing computational costs in FM-based active learning.

active learning↗
DOE OSTI2024

Anion-derived contact ion pairing as a unifying principle for electrolyte design

Enabling new electrochemical technologies requires systems that can operate under ever-more demanding conditions, and progress in energy storage applications reveals tantalizing opportunities to reimagine electrolyte design for performance at extreme potentials. Here, a common thread among these innovations is the formation of significant populations of contact ion pairs (CIPs) in the electrolyte, regardless of the specific cation chemistry or solvent system. The examples summarized in this review suggest that a set of general electrolyte design rules likely exists, where the purposeful selection of anion chemistry can yield CIP structures with tunable control over reaction thermodynamics, kinetics, and interphase chemistry. Identifying the relevant descriptors for high-performance, anion-derived CIP structures can be achieved utilizing a combined experimental and computational approach, aided by machine learning and artificial intelligence, to more rapidly survey the vast combinatorial space available and to enable a new generation of electrolytes for decarbonized electrochemical processes at scale.

electrochemistry↗
NASA NTRS1993

Computational Fluid Dynamics (CFD) Analysis for the Reduction of Impeller Discharge Flow Distortion

The use of Computational Fluid Dynamics (CFD) in the design and analysis of high performance rocket engine pumps has increased in recent years. This increase has been aided by the activities of the Marshall Space Flight Center (MSFC) Pump Stage Technology Team (PSTT). The team's goals include assessing the accuracy and efficiency of several methodologies and then applying the appropriate methodology(s) to understand and improve the flow inside a pump. The PSTT's objectives, team membership, and past activities are discussed in Garcia1 and Garcia2. The PSTT is one of three teams that form the NASA/MSFC CFD Consortium for Applications in Propulsion Technology (McConnaughey3). The PSTT first applied CFD in the design of the baseline consortium impeller. This impeller was designed for the Space Transportation Main Engine's (STME) fuel turbopump. The STME fuel pump was designed with three impeller stages because a two-stage design was deemed to pose a high developmental risk. The PSTT used CFD to design an impeller whose performance allowed for a two-stage STME fuel pump design. The availability of this design would have lead to a reduction in parts, weight, and cost had the STME reached production. One sample of the baseline consortium impeller was manufactured and tested in a water rig. The test data showed that the impeller performance was as predicted and that a two-stage design for the STME fuel pump was possible with minimal risk. The test data also verified another CFD predicted characteristic of the design that was not desirable. The classical 'jet-wake' pattern at the impeller discharge was strengthened by two aspects of the design: by the high head coefficient necessary for the required pressure rise and by the relatively few impeller exit blades, 12, necessary to reduce manufacturing cost. This 'jet-wake pattern produces an unsteady loading on the diffuser vanes and has, in past rocket engine programs, lead to diffuser structural failure. In industrial applications, this problem is typically avoided by increasing the space between the impeller and the diffuser to allow the dissipation of this pattern and, hence, the reduction of diffuser vane unsteady loading. This approach leads to small performance losses and, more importantly in rocket engine applications, to significant increases in the pump's size and weight. This latter consideration typically makes this approach unacceptable in high performance rocket engines.

Garcia, R.↗
NASA NTRS1998

Genetically Engineered Microelectronic Infrared Filters

A genetic algorithm is used for design of infrared filters and in the understanding of the material structure of a resonant tunneling diode. These two components are examples of microdevices and nanodevices that can be numerically simulated using fundamental mathematical and physical models. Because the number of parameters that can be used in the design of one of these devices is large, and because experimental exploration of the design space is unfeasible, reliable software models integrated with global optimization methods are examined The genetic algorithm and engineering design codes have been implemented on massively parallel computers to exploit their high performance. Design results are presented for the infrared filter showing new and optimized device design. Results for nanodevices are presented in a companion paper at this workshop.

Cwik, Tom↗
NASA NTRS2000

Towards Flange-to-Flange Turbopump Simulations for Liquid Rocket Engines

The primary objective of this research is to support the design of liquid rocket systems for the Advanced Space Transportation System. Since the space launch systems in the near future are likely to rely on liquid rocket engines, increasing the efficiency and reliability of the engine components is an important task. One of the major problems in the liquid rocket engine is to understand fluid dynamics of fuel and oxidizer flows from the fuel tank to plume. Understanding the flow through the entire turbopump geometry through numerical simulation will be of significant value toward design. This will help to improve safety of future space missions. One of the milestones of this effort is to develop, apply and demonstrate the capability and accuracy of 3D CFD methods as efficient design analysis tools on high performance computer platforms. The development of the MPI and MLP versions of the INS3D code is currently underway. The serial version of INS3D code is a multidimensional incompressible Navier-Stokes solver based on overset grid technology. INS3D-MPI is based on the explicit massage-passing interface across processors and is primarily suited for distributed memory systems. INS3D-MLP is based on multi-level parallel method and is suitable for distributed-shared memory systems. For the entire turbopump simulations, moving boundary capability and an efficient time-accurate integration methods are build in the flow solver. To handle the geometric complexity and moving boundary problems, overset grid scheme is incorporated with the solver that new connectivity data will be obtained at each time step. The Chimera overlapped grid scheme allows subdomains move relative to each other, and provides a great flexibility when the boundary movement creates large displacements. The performance of the two time integration schemes for time-accurate computations is investigated. For an unsteady flow which requires small physical time step, the pressure projection method was found to be computationally efficient since it does not require any subiterations procedure. It was observed that the artificial compressibility method requires a fast convergence scheme at each physical time step in order to satisfy incompressibility condition. This was obtained by using a GMRES-ILU(0) solver in our computations. When a line-relaxation scheme was used, the time accuracy was degraded and time-accurate computations became very expensive. The current geometry for the LOX boost turbopump has various rotating and stationary components, such as inducer, stators, kicker, hydrolic turbine, where the flow is extremely unsteady. Figure 1 shows the geometry and computed surface pressure of the inducer. The inducer and the hydrolic turbine rotate in different rotational speed.

Kiris, Cetin↗
NASA NTRS2004

Reducing the Time and Cost of Testing Engines

Producing a new aircraft engine currently costs approximately $1 billion, with 3 years of development time for a commercial engine and 10 years for a military engine. The high development time and cost make it extremely difficult to transition advanced technologies for cleaner, quieter, and more efficient new engines. To reduce this time and cost, NASA created a vision for the future where designers would use high-fidelity computer simulations early in the design process in order to resolve critical design issues before building the expensive engine hardware. To accomplish this vision, NASA's Glenn Research Center initiated a collaborative effort with the aerospace industry and academia to develop its Numerical Propulsion System Simulation (NPSS), an advanced engineering environment for the analysis and design of aerospace propulsion systems and components. Partners estimate that using NPSS has the potential to dramatically reduce the time, effort, and expense necessary to design and test jet engines by generating sophisticated computer simulations of an aerospace object or system. These simulations will permit an engineer to test various design options without having to conduct costly and time-consuming real-life tests. By accelerating and streamlining the engine system design analysis and test phases, NPSS facilitates bringing the final product to market faster. NASA's NPSS Version (V)1.X effort was a task within the Agency s Computational Aerospace Sciences project of the High Performance Computing and Communication program, which had a mission to accelerate the availability of high-performance computing hardware and software to the U.S. aerospace community for its use in design processes. The technology brings value back to NASA by improving methods of analyzing and testing space transportation components.

Source record↗
NASA NTRS1989

KSC ice/frost/debris assessment for Space Shuttle Mission STS-30R

An ice/frost/debris assessment was conducted for Space Shuttle Mission STS-30R. Debris inspections of the flight elements and launch pad are performed before and after launch. Ice/frost conditions on the external tank are assessed by the use of computer programs, nomographs, and infrared scanner data during cryogenic loading of the vehicle followed by an on-pad visual inspection. High speed photography is analyzed after launch to identify ice/debris sources and evaluate potential vehicle damage. The ice/frost/debris conditions of Mission STS-30R and their overall effect on the Space Shuttle Program is documented.

Stevenson, Charles G.↗
NASA NTRS2012

Asymmetric Uncertainty Expression for High Gradient Aerodynamics

When the physics of the flow around an aircraft changes very abruptly either in time or space (e.g., flow separation/reattachment, boundary layer transition, unsteadiness, shocks, etc), the measurements that are performed in a simulated environment like a wind tunnel test or a computational simulation will most likely incorrectly predict the exact location of where (or when) the change in physics happens. There are many reasons for this, includ- ing the error introduced by simulating a real system at a smaller scale and at non-ideal conditions, or the error due to turbulence models in a computational simulation. The un- certainty analysis principles that have been developed and are being implemented today do not fully account for uncertainty in the knowledge of the location of abrupt physics changes or sharp gradients, leading to a potentially underestimated uncertainty in those areas. To address this problem, a new asymmetric aerodynamic uncertainty expression containing an extra term to account for a phase-uncertainty, the magnitude of which is emphasized in the high-gradient aerodynamic regions is proposed in this paper. Additionally, based on previous work, a method for dispersing aerodynamic data within asymmetric uncer- tainty bounds in a more realistic way has been developed for use within Monte Carlo-type analyses.

Pinier, Jeremy T↗
NASA NTRS2014

A Comparison of Metallic, Composite and Nanocomposite Optimal Transonic Transport Wings

Current and future composite material technologies have the potential to greatly improve the performance of large transport aircraft. However, the coupling between aerodynamics and structures makes it challenging to design optimal flexible wings, and the transonic flight regime requires high fidelity computational models. We address these challenges by solving a series of high-fidelity aerostructural optimization problems that explore the design space for the wing of a large transport aircraft. We consider three different materials: aluminum, carbon-fiber reinforced composites and an hypothetical composite based on carbon nanotubes. The design variables consist of both aerodynamic shape (including span), structural sizing, and ply angle fractions in the case of composites. Pareto fronts with respect to structural weight and fuel burn are generated. The wing performance in each case is optimized subject to stress and buckling constraints. We found that composite wings consistently resulted in lower fuel burn and lower structural weight, and that the carbon nanotube composite did not yield the increase in performance one would expect from a material with such outstanding properties. This indicates that there might be diminishing returns when it comes to the application of advanced materials to wing design, requiring further investigation.

Kennedy, Graeme J.↗
NASA NTRS1989

Debris/ice/TPS assessment and photographic analysis for Shuttle Mission STS-34

A Debris/Ice/Thermal Protection System (TPS) assessment and photographic analysis was conducted for Space Shuttle Mission STS-34. Debris inspections of the flight elements and launch pad are performed before and after launch. Ice/frost conditions on the External Tank are assessed by the use of computer programs, nomographs, and infrared scanner data during cryogenic loading of the vehicle followed by on-pad visual inspection. High speed photography is analyzed after launch to identify ice/debris sources and evaluate potential vehicle damage and/or in-flight anomalies. The debris/ice/TPS conditions and photographic analysis of Mission STS-34, and their overall effect on the Space Shuttle Program are documented.

Stevenson, Charles G.↗
NASA NTRS1990

Debris/ice/TPS assessment and photographic analysis for Shuttle Mission STS-36

A Debris/Ice/TPS (Thermal Protection System) assessment and photographic analysis was conducted for Space Shuttle Mission STS-36. Debris inspections of the flight elements and launch pad are performed before and after launch. Ice/frost conditions on the External Tank are assessed by the use of computer programs, nomographs, and infrared scanner data during cryogenic loading of the vehicle followed by on-pad visual inspection. High speed photography is analyzed after launch to identify ice/debris sources and evaluate potential vehicle damage and/or in-flight anomalies. The debris/ice/TPS conditions and photographic analysis of Mission STS-36, and their overall effect on the Space Shuttle Program are documented.

Stevenson, Charles G.↗
NASA NTRS1991

Debris/Ice/TPS Assessment and Photographic Analysis for Shuttle Mission STS-38

A debris/ice/TPS assessment and photographic analysis was conducted for the Space Shuttle Mission STS-38. Debris inspection of the flight elements and launch pad were performed before and after launch. Ice/frost conditions on the external tank were assessed by the use of computer programs, nomographs, and infrared scanner data during cryogenic loading of the vehicle followed by on-pad visual inspection. High speed photography was analyzed after launch to identify ice/debris sources and evaluate potential vehicle damage and/or in-flight anomalies. The debris/ice/TPS conditions and photographic analysis of Mission STS-38, and their overall effect on the Space Shuttle Program are documented.

Higginbotham, Scott A.↗
NASA NTRS1991

Debris/Ice/TPS Assessment and Photographic Analysis for Shuttle Mission STS-37

A Debris/Ice/TPS assessment and photographic analysis was conducted for Space Shuttle Mission STS-37. Debris inspections of the flight elements and launch pad were performed before and after launch. Ice/frost conditions on the External Tank were assessed by the use of computer programs, nomographs, and infrared scanner data during cryogenic loading of the vehicle followed by on-pad visual inspection. High speed photography of launch was analyzed to identify ice/debris sources and evaluate potential vehicle damage and/or inflight anomalies. The debris/ice/TPS conditions and photographic analysis of Mission STS-37 are documented, along with their overall effect on the Space Shuttle Program.

Katnik, Gregory N.↗
NASA NTRS2006

In-Space Radiator Shape Optimization using Genetic Algorithms

Future space exploration missions will require the development of more advanced in-space radiators. These radiators should be highly efficient and lightweight, deployable heat rejection systems. Typical radiators for in-space heat mitigation commonly comprise a substantial portion of the total vehicle mass. A small mass savings of even 5-10% can greatly improve vehicle performance. The objective of this paper is to present the development of detailed tools for the analysis and design of in-space radiators using evolutionary computation techniques. The optimality criterion is defined as a two-dimensional radiator with a shape demonstrating the smallest mass for the greatest overall heat transfer, thus the end result is a set of highly functional radiator designs. This cross-disciplinary work combines topology optimization and thermal analysis design by means of a genetic algorithm The proposed design tool consists of the following steps; design parameterization based on the exterior boundary of the radiator, objective function definition (mass minimization and heat loss maximization), objective function evaluation via finite element analysis (thermal radiation analysis) and optimization based on evolutionary algorithms. The radiator design problem is defined as follows: the input force is a driving temperature and the output reaction is heat loss. Appropriate modeling of the space environment is added to capture its effect on the radiator. The design parameters chosen for this radiator shape optimization problem fall into two classes, variable height along the width of the radiator and a spline curve defining the -material boundary of the radiator. The implementation of multiple design parameter schemes allows the user to have more confidence in the radiator optimization tool upon demonstration of convergence between the two design parameter schemes. This tool easily allows the user to manipulate the driving temperature regions thus permitting detailed design of in-space radiators for unique situations. Preliminary results indicate an optimized shape following that of the temperature distribution regions in the "cooler" portions of the radiator. The results closely follow the expected radiator shape.

Hull, Patrick V.↗
DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Numerical Propulsion System Simulation: An Overview

The cost of implementing new technology in aerospace propulsion systems is becoming prohibitively expensive and time consuming. One of the main contributors to the high cost and lengthy time is the need to perform many large-scale hardware tests and the inability to integrate all appropriate subsystems early in the design process. The NASA Glenn Research Center is developing the technologies required to enable simulations of full aerospace propulsion systems in sufficient detail to resolve critical design issues early in the design process before hardware is built. This concept, called the Numerical Propulsion System Simulation (NPSS), is focused on the integration of multiple disciplines such as aerodynamics, structures and heat transfer with computing and communication technologies to capture complex physical processes in a timely and cost-effective manner. The vision for NPSS, as illustrated, is to be a "numerical test cell" that enables full engine simulation overnight on cost-effective computing platforms. There are several key elements within NPSS that are required to achieve this capability: 1) clear data interfaces through the development and/or use of data exchange standards, 2) modular and flexible program construction through the use of object-oriented programming, 3) integrated multiple fidelity analysis (zooming) techniques that capture the appropriate physics at the appropriate fidelity for the engine systems, 4) multidisciplinary coupling techniques and finally 5) high performance parallel and distributed computing. The current state of development in these five area focuses on air breathing gas turbine engines and is reported in this paper. However, many of the technologies are generic and can be readily applied to rocket based systems and combined cycles currently being considered for low-cost access-to-space applications. Recent accomplishments include: (1) the development of an industry-standard engine cycle analysis program and plug 'n play architecture, called NPSS Version 1, (2) A full engine simulation that combines a 3D low-pressure subsystem with a 0D high pressure core simulation. This demonstrates the ability to integrate analyses at different levels of detail and to aerodynamically couple components, the fan/booster and low-pressure turbine, through a 3D computational fluid dynamics simulation. (3) Simulation of all of the turbomachinery in a modern turbofan engine on parallel computing platform for rapid and cost-effective execution. This capability can also be used to generate full compressor map, requiring both design and off-design simulation. (4) Three levels of coupling characterize the multidisciplinary analysis under NPSS: loosely coupled, process coupled and tightly coupled. The loosely coupled and process coupled approaches require a common geometry definition to link CAD to analysis tools. The tightly coupled approach is currently validating the use of arbitrary Lagrangian/Eulerian formulation for rotating turbomachinery. The validation includes both centrifugal and axial compression systems. The results of the validation will be reported in the paper. (5) The demonstration of significant computing cost/performance reduction for turbine engine applications using PC clusters. The NPSS Project is supported under the NASA High Performance Computing and Communications Program.

Lytle, John K.↗
NASA NTRS2000

Message Passing vs. Shared Address Space on a Cluster of SMPs

The convergence of scalable computer architectures using clusters of PCs (or PC-SMPs) with commodity networking has become an attractive platform for high end scientific computing. Currently, message-passing and shared address space (SAS) are the two leading programming paradigms for these systems. Message-passing has been standardized with MPI, and is the most common and mature programming approach. However message-passing code development can be extremely difficult, especially for irregular structured computations. SAS offers substantial ease of programming, but may suffer from performance limitations due to poor spatial locality, and high protocol overhead. In this paper, we compare the performance of and programming effort, required for six applications under both programming models on a 32 CPU PC-SMP cluster. Our application suite consists of codes that typically do not exhibit high efficiency under shared memory programming. due to their high communication to computation ratios and complex communication patterns. Results indicate that SAS can achieve about half the parallel efficiency of MPI for most of our applications: however, on certain classes of problems SAS performance is competitive with MPI. We also present new algorithms for improving the PC cluster performance of MPI collective operations.

Shan, Hongzhang↗
DOE OSTI2022

High throughput exploration of the oxidation landscape in high entropy alloys

We report high entropy alloys (HEAs) have gained interest for structural applications in extreme environments. With a potentially vast chemical and phase space, there are significant opportunities to discover superior performing alloys. Crucial for most high-temperature applications is understanding and mitigating the oxidation behavior of these chemically complex alloys. Most experimental and computational HEA studies have focused on a limited set of compositions and only a fraction these compositions have been characterized for oxidation. We present a high-throughput framework that utilizes density-functional theory (DFT) in concert with a combined machine-learning model and grand-canonical linear programming for assessing phase stability, phase-fraction, chemical activity and high-temperature survivability of arbitrary HEAs. This framework considers temperature dependent contributions to the Gibbs energy of the competing phases arising from short-range order and vibrational entropy. We demonstrate the effectiveness of the framework by assessing the thermodynamic stability, oxidation behavior, chemical activity, and phase decomposition of body-centered cubic Mo-W-Ta-Ti-Zr refractory HEAs. A total of 51 compositions were analyzed and ranked in order of their survivability based on the Pareto-front analysis. Oxidation was performed at 1373 K on fours samples in air showing the difference in oxidation behavior determined experimentally through scale thickness and their mass changes. The insights on oxidation behavior presented in this work will enable the fast assessment of technologically useful HEAs needed for future structural application in extreme conditions

36 MATERIALS SCIENCE↗