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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 901 records · Page 50

Numerical analysis of the hot-gas-side and coolant-side heat transfer in liquid rocket engine combustors

The objectives of this paper are to develop computational methods to predict the hot-gas-side and coolant-side heat transfer, and to use these methods in parametric studies to recommend optimized design of the coolant channels for regeneratively cooled liquid rocket engine combustors. An integrated numerical model which incorporates computational fluid dynamics (CFD) for the hot-gas thermal environment, and thermal analysis for the coolant channels, was developed. The mode was validated by comparing predicted heat fluxes with those of hot-firing test and industrial design methods. Parametric studies were performed to find a strategy for optimized combustion chamber coolant channel design.

Wang, T. S.↗

Transonic Flow Field Analysis for Wing-Fuselage Configurations

A computational method for simulating the aerodynamics of wing-fuselage configurations at transonic speeds is developed. The finite difference scheme is characterized by a multiple embedded mesh system coupled with a modified or extended small disturbance flow equation. This approach permits a high degree of computational resolution in addition to coordinate system flexibility for treating complex realistic aircraft shapes. To augment the analysis method and permit applications to a wide range of practical engineering design problems, an arbitrary fuselage geometry modeling system is incorporated as well as methodology for computing wing viscous effects. Configuration drag is broken down into its friction, wave, and lift induced components. Typical computed results for isolated bodies, isolated wings, and wing-body combinations are presented. The results are correlated with experimental data. A computer code which employs this methodology is described.

Boppe, C. W.↗

Performance Risk Model Validation with Operationally Relevant Tasks

Human Research Program aims to develop methods to support astronauts’ health and productivity during spaceflight. The Crew Health and Performance Probabilistic Risk Assessment (CHP-PRA) team uses powerful computational methods to predict mission risk in both domains: medical and performance. Here, we show how CHP-PRA uses the Performance Risk Model (PRisM) to quantify the performance risk and show an application of the model on operationally relevant tasks. There are various metrics adopted across performance researchers that PRisM can accommodate. For data analysis, interpretation, and integration, we use a method of unifying data from multiple sources by converting each to a single metric. We consult subject matter experts prior to integrating the converted data into PRisM. The method we use is inspired by the Cooper-Harper rating scale [1]. Using this unified metric, we can easily combine data from various tests and lab groups. We explain our conversion method in detail and show how it pertains to the process of testing and validation of PRisM on operational tasks. We conducted an initial validation in collaboration with the Behavioral Health and Performance (BHP) lab. We test PRisM using data on their operationally relevant task ROBoT-r, a track-and-capture task for grappling incoming resupply vehicles [2]. Several other labs at NASA Johnson Space Center worked together to design 7 Functional Task Tests (FTTs) in pursuit of simulating the tasks required after landing on a planetary surface and after return to Earth [3]. Here we use the results from both ROBoT-r and the 7 FTTs and compare their experiment data to PRisM’s computational output to demonstrate how PRisM can support operations by predicting crew performance on future missions.

performance modeling↗

Leveraging Artificial Intelligence to Expedite Antibody Design and Enhance Antibody–Antigen Interactions

This perspective sheds light on the transformative impact of recent computational advancements in the field of protein therapeutics, with a particular focus on the design and development of antibodies. Cutting-edge computational methods have revolutionized our understanding of protein–protein interactions (PPIs), enhancing the efficacy of protein therapeutics in preclinical and clinical settings. Central to these advancements is the application of machine learning and deep learning, which offers unprecedented insights into the intricate mechanisms of PPIs and facilitates precise control over protein functions. Despite these advancements, the complex structural nuances of antibodies pose ongoing challenges in their design and optimization. Our review provides a comprehensive exploration of the latest deep learning approaches, including language models and diffusion techniques, and their role in surmounting these challenges. We also present a critical analysis of these methods, offering insights to drive further progress in this rapidly evolving field. The paper includes practical recommendations for the application of these computational techniques, supplemented with independent benchmark studies. These studies focus on key performance metrics such as accuracy and the ease of program execution, providing a valuable resource for researchers engaged in antibody design and development. Through this detailed perspective, we aim to contribute to the advancement of antibody design, equipping researchers with the tools and knowledge to navigate the complexities of this field.

59 BASIC BIOLOGICAL SCIENCES↗

Evaluation of the application of ERTS-1 data to the regional land use planning process

The author has identified the following significant results. Employing simple and economical extraction methods, ERTS can provide valuable data to the planners at the state or regional level with a frequency never before possible. Interactive computer methods of working directly with ERTS digital information show much promise for providing land use information at a more specific level, since the data format production rate of ERTS justifies improved methods of analysis.

Clapp, J. L.↗

Computational aerodynamics requirements: The future role of the computer and the needs of the aerospace industry

The commercial airplane builder's viewpoint on the important issues involved in the development of improved computational aerodynamics tools such as powerful computers optimized for fluid flow problems is presented. The primary user of computational aerodynamics in a commercial aircraft company is the design engineer who is concerned with solving practical engineering problems. From his viewpoint, the development of program interfaces and pre-and post-processing capability for new computational methods is just as important as the algorithms and machine architecture. As more and more details of the entire flow field are computed, the visibility of the output data becomes a major problem which is then doubled when a design capability is added. The user must be able to see, understand, and interpret the results calculated. Enormous costs are expanded because of the need to work with programs having only primitive user interfaces.

Rubbert, P. E.↗

Experimental and computational flow-field results for an all-body hypersonic aircraft

A comprehensive test program is defined which is being implemented in the NASA/Ames 3.5 foot Hypersonic Wind Tunnel for obtaining data on a generic all-body hypersonic vehicle for computational fluid dynamics (CFD) code validation. Computational methods (approximate inviscid methods and an upwind parabolized Navier-Stokes code) currently being applied to the all-body model are outlined. Experimental and computational results on surface pressure distributions and Pitot-pressure surveys for the basic sharp-nose model (without control surfaces) at a free-stream Mach number of 7 are presented.

Cleary, Joseph W.↗

Analytical study of the effects of clouds on the light produced by lightning

Researchers consider the scattering of visible and infrared light due to lightning by cubic, cylindrical and spherical clouds. The researchers extend to cloud physics the work by Twersky for single and multiple scattering of electromagnetic waves. They solve the interior problem separately to obtain the bulk parameters for the scatterer equivalent to the ensemble of spherical droplets. With the interior solution or the equivalent medium approach, the multiple scattering problem is reduced to that of a single scatterer in isolation. Hence, the computing methods of Wiscombe or Bohren specialized to Mie scattering with the possibility for absorption were used to generate numerical results in short computer time.

Phanord, Dieudonne D.↗

An Innovative Structural Mode Selection Methodology: Application for the X-33 Launch Vehicle Finite Element Model

An innovative methodology for determining structural target mode selection and mode selection based on a specific criterion is presented. An effective approach to single out modes which interact with specific locations on a structure has been developed for the X-33 Launch Vehicle Finite Element Model (FEM). We presented Root-Sum-Square (RSS) displacement method computes resultant modal displacement for each mode at selected degrees of freedom (DOF) and sorts to locate modes with highest values. This method was used to determine modes, which most influenced specific locations/points on the X-33 flight vehicle such as avionics control components, aero-surface control actuators, propellant valve and engine points for use in flight control stability analysis and for flight POGO stability analysis. Additionally, the modal RSS method allows for primary or global target vehicle modes to also be identified in an accurate and efficient manner.

Hidalgo, Homero, Jr.↗

Machine Learning Approaches for Rare-Earth Silicate Environmental Barrier Coating Thermochemical and Thermomechanical Property Predictions

Environmental barrier coatings (EBCs) are a necessary enabling technology for the transition from superalloys to silicon carbide (SiC) ceramic matrix composites (CMCs) in gas turbine engines for increased efficiency and decreased fuel costs. SiC-based CMCs are prone to oxidation-based degradation in the engine hot section, and rare-earth (RE) silicates are promising candidates for EBCs due to their close thermal expansion match to the composite substrate and oxidation resistance. However, the design of EBCs is hindered by the large chemical space of candidate materials and the difficulty in obtaining material properties for engineering optimization. This is especially difficult as research continues into mixed-cation or “high-entropy” RE silicates. First-principles computational methods such as density functional theory (DFT) are highly effective at calculating material properties to guide coating design but are limited by their computational cost. Atomistic simulations have the potential to both accelerate property calculations and expand the properties able to be calculated due to their lower computational compared to DFT. However, they require interatomic potentials (IAPs) specific to the material system of interest, and, to our knowledge, there are no suitable IAPs for RE silicates. Machine learning (ML) is a promising technique to accelerate material property predictions indirectly by generating IAPs for atomistic simulations or via direct prediction. In this work, we present two ML approaches to accelerate the calculation of RE silicate properties relevant to EBC design: 1) a ML-derived interatomic potential (IAP) for atomistic simulations of yttrium disilicate (Y2Si2O7) from DFT training data, and 2) a neural network (NN) model to directly predict thermochemical properties of RE silicates and oxides directly from easily obtainable unit cell parameters. Classical MD simulations using the IAP yield lattice properties and bond lengths in good agreement with both DFT and experimental results from x-ray diffraction. Thermodynamic properties calculated using the finite-displacement phonon method and quasi-harmonic approximation were orders of magnitude faster than DFT with good agreement to the DFT results. The IAP was also used to calculate properties such as coefficient of thermal expansion (CTE) that require large simulation supercells and are therefore difficult with DFT. The IAP correctly predicted the anisotropic nature of the CTE in three different phases of Y2Si2O7. The NN model predicts constant pressure heat capacity, Cp, orders of magnitude faster than DFT calculations, which can enable its use as a surrogate model for multiscale simulations. The two methods presented in this work demonstrate the utility of ML for accelerating the prediction of RE silicate properties, which can in turn accelerate EBC design and optimization.

machine learning↗

Sweep-tracing algorithm: in silico slip crystallography and tension-compression asymmetry in BCC metals

Abstract Direct Molecular Dynamics (MD) simulations are being increasingly employed to model dislocation-mediated crystal plasticity with atomic resolution. Thanks to the dislocation extraction algorithm (DXA), dislocation lines can be now accurately detected and positioned in space and their Burgers vector unambiguously identified in silico, while the simulation is being performed. However, DXA extracts static snapshots of dislocation configurations that by themselves present no information on dislocation motion. Referred to as a sweep-tracing algorithm (STA), here we introduce a practical computational method to observe dislocation motion and to accurately quantify its important characteristics such as preferential slip planes (slip crystallography). STA reconnects pairs of successive snapshots extracted by DXA and computes elementary slip facets thus precisely tracing the motion of dislocation segments from one snapshot to the next. As a testbed for our new method, we apply STA to the analysis of dislocation motion in large-scale MD simulations of single crystal plasticity in BCC metals. We observe that, when the crystal is subjected to uniaxial deformation along its [001] axis, dislocation slip predominantly occurs on the {112} maximum resolved shear stress plane under tension, while in compression slip is non-crystallographic (pencil) resulting in asymmetric mechanical response. The marked contrast in the observed slip crystallography is attributed to the twinning/anti-twinning asymmetry of shears in the {112} planes relatively favoring dislocation motion in the twinning sense while hindering dislocations from moving in the anti-twinning directions.

36 MATERIALS SCIENCE↗

Mathematical methods for optimal polynomial recovery of high-dimensional systems from noisy data

The goal of our Early Career Research Project (ECRP) is to establish a modern mathematical foundation that will enable next-generation computational methods for polynomial approximation of high-dimensional systems, having a certain set of constraints, from a limited amount of noisy data. Such a foundation is critical to realizing the future potential of the DOE user facilities, and will ultimately empower scientists to address a fundamental question, namely, “how many realizations of a nonlinear manifold are required to recover the entire high-dimensional solution map, with optimal approximation guarantees and minimal computational cost?” The central theme of this effort aims to conquer this challenge by pioneering the development of extraordinarily innovative theoretical analysis and transformational non-intrusive computational methodologies. Such approaches will enable the reconstruction of the entire high-dimensional solution map, with accuracy comparable to the best approximation, while utilizing an optimal number of samples. During this reporting period we have made significant progress on four thrusts.

97 MATHEMATICS AND COMPUTING↗

Finding the perfect imperfection: Accelerated, computationally driven discovery and design of quantum defects

Optically addressable spin defects have emerged as the leading platforms for quantum sensing and communication in solid-state systems. While traditional efforts have concentrated on a focused set of well-studied defects, recent advances in high-throughput computational methods have shown promise for large-scale exploration of defects across diverse semiconductor hosts. By cataloging key properties of quantum defects in computational databases, high-throughput screening techniques can systematically suggest and design novel candidates. In this article, we highlight recent advances in data-driven quantum defect design aimed at addressing critical materials science challenges such as host materials selection, defect stability, and desirable electronic and optical properties. Here, we emphasize the importance of electronic-structure-guided searches across various materials and illustrate how high-throughput computations contribute to our understanding of design principles for quantum defects. Additionally, we outline ongoing challenges and emerging opportunities in this rapidly developing field.

Xiong, Yihuang [Dartmouth College, Hanover, NH (Un↗

Numerical optimization - An assessment of its role in transport aircraft aerodynamic design through a case study

An efficient transonic wing design procedure based upon numerical optimization together with three-dimensional transonic methods has been developed and used to design an advanced transport wing. The method development included an examination of the use of both full potential and extended small disturbance analysis codes and demonstrated that the former formulation was more reliable. In either case, the design procedure is economical and easy to use. Design verification in a unique semi-span test arrangement demonstrated that the design method produced a wing which satisfied the study design requirements. However, aeroelastic deformation of the wing occurred during the wind tunnel test. The computational methods used in the design procedure were employed to assess the effect of the aeroelastic deformation. The paper concludes with an evaluation of the design procedure and recommendation for its improvement.

Lores, M. E.↗

Optimization of aerospace structures

Research carried out is grouped under two topics: (1) Design Optimization, and (2) Integrated Force Method of Analysis. Design Optimization Research Topics are singularity alleviation enhances structural optimization methods, computer based design capability extended through substructure synthesis, and optimality criteria provides optimum design for a select class of structural problems. Integrated Force Method of Analysis Research Topics are boundary compatibility formulation improves stress analysis of shell structures. Brief descriptions of the four topics are appended.

Keith, Theo G., Jr.↗

Plans for Aeroelastic Prediction Workshop

This paper summarizes the plans for the first Aeroelastic Prediction Workshop. The workshop is designed to assess the state of the art of computational methods for predicting unsteady flow fields and aeroelastic response. The goals are to provide an impartial forum to evaluate the effectiveness of existing computer codes and modeling techniques, and to identify computational and experimental areas needing additional research and development. Three subject configurations have been chosen from existing wind tunnel data sets where there is pertinent experimental data available for comparison. For each case chosen, the wind tunnel testing was conducted using forced oscillation of the model at specified frequencies

Heeg, Jennifer↗

Plans and Example Results for the 2nd AIAA Aeroelastic Prediction Workshop

This paper summarizes the plans for the second AIAA Aeroelastic Prediction Workshop. The workshop is designed to assess the state-of-the-art of computational methods for predicting unsteady flow fields and aeroelastic response. The goals are to provide an impartial forum to evaluate the effectiveness of existing computer codes and modeling techniques, and to identify computational and experimental areas needing additional research and development. This paper provides guidelines and instructions for participants including the computational aerodynamic model, the structural dynamic properties, the experimental comparison data and the expected output data from simulations. The Benchmark Supercritical Wing (BSCW) has been chosen as the configuration for this workshop. The analyses to be performed will include aeroelastic flutter solutions of the wing mounted on a pitch-and-plunge apparatus.

Heeg, Jennifer↗