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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Computational Aeroelastic Analysis of Ares Crew Launch Vehicle Bi-Modal Loading

A Reynolds averaged Navier-Stokes analysis, with and without dynamic aeroelastic effects, is presented for the Ares I-X launch vehicle at transonic Mach numbers and flight Reynolds numbers for two grid resolutions and two angles of attack. The purpose of the study is to quantify the force and moment increment imparted by the sudden transition from fully separated flow around the crew module - service module junction to that of the bi-modal flow state in which only part of the flow reattaches. The bi-modal flow phenomenon is of interest to the guidance, navigation and control community because it causes a discontinuous jump in forces and moments. Computations with a rigid structure at zero zero angle of attack indicate significant increases in normal force and pitching moment. Dynamic aeroelastic computations indicate the bi-modal flow state is insensitive to vehicle flexibility due to the resulting deflections imparting only very small changes in local angle of attack. At an angle of attack of 2.5deg, the magnitude of the pitching moment increment resulting from the bi-modal state nearly triples, while occurring at a slightly lower Mach number. Significant grid induced variations between the solutions indicate that further grid refinement is warranted.

Massey, Steven J.↗
NASA NTRS1987

Advances in computational structural and solid mechanics; Proceedings of the First World Congress on Computational Mechanics, University of Texas, Austin, Sept. 22-26, 1986

Papers are presented on the nonlinear dynamic analysis of quasi-symmetric anisotropic structures, the analysis of large deformations of membrane shells by the generalized finite difference method, the vibration of shear-deformable laminated plate structures by the finite strip method, and Coon's surface method for the formulation of finite elements for plates and shells. Other topics include an evaluation of higher-order modal methods for calculating the transient structural response, a nonlinear dynamic analysis of frame structures, and a nonlinear analysis of a truss by energy minimization. Also considered are an incremental Galerkin method for plates and stiffened plates, a comparison of the postbuckling behavior of plates and shells, and a general solution of bending in a cylindrical shell.

Noor, Ahmed K.↗
DOE OSTI2020

Computers in neutron science

Abstract Neutron scattering provides a sensitive probe for materials structure and dynamics and has had a profound impact on research ranging from quantum topological materials to archaeology to aerospace alloys. These experiments are incredibly data-rich and often challenging to interpret. Computational studies have been integral in the growing success of neutron science. From data collection and reduction to analysis and interpretation, computers are used at every stage of modern neutron experiments. State-of-the-art software allows for a deeper understanding of these powerful unique experiments. This themed issue, guest-edited by Dr. Jeff Armstrong, Dr. Keith T Butler, and Dr. Matthew R Ryder, brings together a collection of research highlighting the state-of-the-art in the application of computers in neutron science.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1985

Maximum Likelihood Estimation with Emphasis on Aircraft Flight Data

Accurate modeling of flexible space structures is an important field that is currently under investigation. Parameter estimation, using methods such as maximum likelihood, is one of the ways that the model can be improved. The maximum likelihood estimator has been used to extract stability and control derivatives from flight data for many years. Most of the literature on aircraft estimation concentrates on new developments and applications, assuming familiarity with basic estimation concepts. Some of these basic concepts are presented. The maximum likelihood estimator and the aircraft equations of motion that the estimator uses are briefly discussed. The basic concepts of minimization and estimation are examined for a simple computed aircraft example. The cost functions that are to be minimized during estimation are defined and discussed. Graphic representations of the cost functions are given to help illustrate the minimization process. Finally, the basic concepts are generalized, and estimation from flight data is discussed. Specific examples of estimation of structural dynamics are included. Some of the major conclusions for the computed example are also developed for the analysis of flight data.

Iliff, K. W.↗
NASA NTRS1999

Smagglce: Surface Modeling and Grid Generation for Iced Airfoils: Phase 1 Results

SmaggIce (Surface Modeling and Grid Generation for Iced Airfoils) is a software toolkit used in the process of aerodynamic performance prediction of iced airfoils with grid-based Computational Fluid Dynamics (CFD). It includes tools for data probing, boundary smoothing, domain decomposition, and structured grid generation and refinement. SmaggIce provides the underlying computations to perform these functions, a GUI (Graphical User Interface) to control and interact with those functions, and graphical displays of results, it is being developed at NASA Glenn Research Center. This paper discusses the overall design of SmaggIce as well as what has been implemented in Phase 1. Phase 1 results provide two types of software tools: interactive ice shape probing and interactive ice shape control. The ice shape probing tools will provide aircraft icing engineers and scientists with an interactive means to measure the physical characteristics of ice shapes. On the other hand, the ice shape control features of SmaggIce will allow engineers to examine input geometry data, correct or modify any deficiencies in the geometry, and perform controlled systematic smoothing to a level that will make the CFD process manageable.

Vickerman, Mary B.↗
DOE OSTI2020

The Role of Cation Coordination in the Electrical and Optical Properties of Amorphous Transparent Conducting Oxides

Amorphous oxide semiconductor materials have demonstrated numerous advantages without compromise of electrical properties as compared to their crystalline counterparts, yet understanding of the fundamental principles allowing this has remained elusive. To study the origins of enhanced optoelectronic properties, we apply high-throughput, combinatorial sputtering, structural and spectral mapping, and computationally intensive ab initio molecular dynamics simulations with density functional theory to a ternary, post-transition metal oxide system, namely, zinc tin oxide. The deposited thin films exhibit a high figure of merit, achieving carrier densities in the range of 1019 to 1020 cm–3 and carrier mobilities up to 35 cm2/Vs. These results highlight the role of local distortions and cation coordination in determining the microscopic origins of carrier generation and transport. In particular, we identify the strong likelihood of Sn undercoordination in both Zn-poor and Zn-rich phases leading to the high carrier concentrations observed. This not only diverges from the still widespread historical indictment of oxygen vacancies controlling carrier population in crystalline oxides but also provides a comprehensive framework to describe the unique structure–property relationships using specific structural and electronic descriptors in disordered phase materials.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
NASA NTRS1980

Spacecraft loads methodology - Transient vs. shock spectra method

The methodology for the establishment of spacecraft loads is strongly influenced by project constraints which include the cost, schedule and allowable weight. The most rigorous approach is the transient loads analysis which requires a composite mathematical model of the spacecraft and launch vehicle. The structural member loads for the entire composite structure are computed by applying the forcing functions, which represent various dynamic environments during the mission, to the composite model. Although this method ideally leads to a lightweight design, it is costly and time consuming due to complex interfaces involving many organizations. To reduce complexity and cost a shock spectra method has been used to design spacecraft structures. This method utilizes envelopes of shock spectra of launch vehicle accelerations obtained from analysis and/or flight measurements. Since only limited information on the launch vehicle model is involved in this process the design loads iteration cycle can be rapidly performed within the payload organization. In the present paper, these two methods will be evaluated by comparing the loads for several spacecraft. Flight measured loads will also be used in the evaluation.

Chen, J. C.↗
DOE OSTI2026

Generative Thermodynamic Computing

Here, we introduce a generative modeling framework for thermodynamic computing, in which structured data are synthesized from noise by the natural time evolution of a physical system governed by Langevin dynamics. While conventional diffusion models use neural networks to perform denoising, here the information needed to generate structure from noise is encoded by the dynamics of a thermodynamic system. Training proceeds by maximizing the probability with which the computer generates the reverse of a noising trajectory, which ensures that the computer generates data with minimal heat emission. We demonstrate this framework within a digital simulation of a thermodynamic computer. If realized in analog hardware, such a system would function as a generative model that produces structured samples without the need for artificially injected noise or active control of denoising.

Whitelam, Stephen [Lawrence Berkeley National Labo↗
DOE OSTI2023

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

Designing realistic quantum mechanical (QM) models of enzymes is dependent on reliably discerning and modeling residues, solvents, and cofactors important in crafting the active site microenvironment. Interatomic van der Waals contacts have previously demonstrated usefulness toward designing QM-models, but their measured values (and subsequent residue importance rankings) are expected to be influenceable by subtle changes in protein structure. Using chorismate mutase as a case study, this work examines the differences in ligand-residue interatomic contacts between an x-ray crystal structure and structures from a molecular dynamics simulation. Select structures are further analyzed using symmetry adapted perturbation theory to compute ab initio ligand-residue interaction energies. The findings of this study show that ligand-residue interatomic contacts measured for an x-ray crystal structure are not predictive of active site contacts from a sampling of molecular dynamics frames. In addition, the variability in interatomic contacts among structures is not correlated with variability in interaction energies. However, the results spotlight using interaction energies to characterize and rank residue importance in future computational enzymology workflows.

Chemistry↗
NASA NTRS2015

Use of Generalized Fluid System Simulation Program (GFSSP) for Teaching and Performing Senior Design Projects at the Educational Institutions

This paper describes the experience of the authors in using the Generalized Fluid System Simulation Program (GFSSP) in teaching Design of Thermal Systems class at University of Alabama in Huntsville. GFSSP is a finite volume based thermo-fluid system network analysis code, developed at NASA/Marshall Space Flight Center, and is extensively used in NASA, Department of Defense, and aerospace industries for propulsion system design, analysis, and performance evaluation. The educational version of GFSSP is freely available to all US higher education institutions. The main purpose of the paper is to illustrate the utilization of this user-friendly code for the thermal systems design and fluid engineering courses and to encourage the instructors to utilize the code for the class assignments as well as senior design projects. The need for a generalized computer program for thermofluid analysis in a flow network has been felt for a long time in aerospace industries. Designers of thermofluid systems often need to know pressures, temperatures, flow rates, concentrations, and heat transfer rates at different parts of a flow circuit for steady state or transient conditions. Such applications occur in propulsion systems for tank pressurization, internal flow analysis of rocket engine turbopumps, chilldown of cryogenic tanks and transfer lines, and many other applications of gas-liquid systems involving fluid transients and conjugate heat and mass transfer. Computer resource requirements to perform time-dependent, three-dimensional Navier-Stokes computational fluid dynamic (CFD) analysis of such systems are prohibitive and therefore are not practical. Available commercial codes are generally suitable for steady state, single-phase incompressible flow. Because of the proprietary nature of such codes, it is not possible to extend their capability to satisfy the above-mentioned needs. Therefore, the Generalized Fluid System Simulation Program (GFSSP1) has been developed at NASA Marshall Space Flight Center (MSFC) as a general fluid flow system solver capable of handling phase changes, compressibility, mixture thermodynamics and transient operations. It also includes the capability to model external body forces such as gravity and centrifugal effects in a complex flow network. The objectives of GFSSP development are: a) to develop a robust and efficient numerical algorithm to solve a system of equations describing a flow network containing phase changes, mixing, and rotation; and b) to implement the algorithm in a structured, easy-to-use computer program. The analysis of thermofluid dynamics in a complex network requires resolution of the system into fluid nodes and branches, and solid nodes and conductors as shown in Figure 1. Figure 1 shows a schematic and GFSSP flow circuit of a counter-flow heat exchanger. Hot nitrogen gas is flowing through a pipe, colder nitrogen is flowing counter to the hot stream in the annulus pipe and heat transfer occurs through metal tubes. The problem considered is to calculate flowrates and temperature distributions in both streams. GFSSP has a unique data structure, as shown in Figure 2, that allows constructing all possible arrangements of a flow network with no limit on the number of elements. The elements of a flow network are boundary nodes where pressure and temperature are specified, internal nodes where pressure and temperature are calculated, and branches where flowrates are calculated. For conjugate heat transfer problems, there are three additional elements: solid node, ambient node, and conductor. The solid and fluid nodes are connected with solid-fluid conductors. GFSSP solves the conservation equations of mass and energy, and equation of state in internal nodes to calculate pressure, temperature and resident mass. The momentum conservation equation is solved in branches to calculate flowrate. It also solves for energy conservation equations to calculate temperatures of solid nodes. The equations are coupled and nonlinear; therefore, they are solved by an iterative numerical scheme. GFSSP employs a unique numerical scheme known as simultaneous adjustment with successive substitution (SASS), which is a combination of Newton-Raphson and successive substitution methods. The mass and momentum conservation equations and the equation of state are solved by the Newton-Raphson method while the conservation of energy and species are solved by the successive substitution method. GFSSP is linked with two thermodynamic property programs, GASP2 and WASP3 and GASPAK4, that provide thermodynamic and thermophysical properties of selected fluids. Both programs cover a range of pressure and temperature that allows fluid properties to be evaluated for liquid, liquid-vapor (saturation), and vapor region. GASP and WASP provide properties of 12 fluids. GASPAK includes a library of 36 fluids. GFSSP has three major parts. The first part is the graphical user interface (GUI), visual thermofluid analyzer of systems and components (VTASC). VTASC allows users to create a flow circuit by a 'point and click' paradigm. It creates the GFSSP input file after the completion of the model building process. GFSSP's GUI provides the users a platform to build and run their models. It also allows post-processing of results. The network flow circuit is first built using three basic elements: boundary node, internal node, and branch.

Majumdar, A. K.↗
DOE OSTI2021

ExaWind: Exascale Predictive Wind Plant Flow Physics Modeling

The scientific goal of the ExaWind project is to advance our fundamental understanding of the flow physics governing whole wind plant performance, including wake formation, complex terrain impacts, and turbine-turbine-interaction effects. The primary application codes in the ExaWind environment are Nalu-Wind, an unstructured-grid computational fluid dynamics (CFD) code, AMR-Wind, a structured-grid CFD code, and OpenFAST, a whole-turbine simulation code. In this poster we present our progress towards simulating the ExaWind challenge problem, which is a predictive simulation of a wind farm with tens of megawatt-scale wind turbines dispersed over an area of 50 square kilometers.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2026

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗
NASA NTRS1993

Validation of a Computational Fluid Dynamics (CFD) Code for Supersonic Axisymmetric Base Flow

The ability to accurately and efficiently calculate the flow structure in the base region of bodies of revolution in supersonic flight is a significant step in CFD code validation for applications ranging from base heating for rockets to drag for protectives. The FDNS code is used to compute such a flow and the results are compared to benchmark quality experimental data. Flowfield calculations are presented for a cylindrical afterbody at M = 2.46 and angle of attack a = O. Grid independent solutions are compared to mean velocity profiles in the separated wake area and downstream of the reattachment point. Additionally, quantities such as turbulent kinetic energy and shear layer growth rates are compared to the data. Finally, the computed base pressures are compared to the measured values. An effort is made to elucidate the role of turbulence models in the flowfield predictions. The level of turbulent eddy viscosity, and its origin, are used to contrast the various turbulence models and compare the results to the experimental data.

Tucker, P. Kevin↗
NASA NTRS2001

Lifetime of a Chemically Bound Helium Compound

The rare-gas atoms are chemically inert, to an extent unique among all elements. This is due to the stable electronic structure of the atoms. Stable molecules with chemically bound rare-gas atoms are, however, known. A first such compound, XePtF6, W2S prepared in 1962 and since then a range of molecules containing radon, xenon and krypton have been obtained. Most recently, a first stable chemically bound compound of argon was prepared, leaving neon and helium as the only elements for which stable chemically bound molecules are not yet known. Electronic structure calculations predict that a metastable species HHeF exists, but significance of the result depends on the unknown lifetime. Here we report quantum dynamics calculations of the lifetime of HHeF, using accurate interactions computed from electronic structure theory. HHeF is shown to disintegrate by tunneling through energy barriers into He + HF and H + He + F the first channel greatly dominating. The lifetime of HHeF is more than 120 picoseconds, that of DHeF is 14 nanoseconds. The relatively long lifetimes are encouraging for the preparation prospects of this first chemically bound helium compound.

Chaban, Galina M.↗
NASA NTRS1987

The matrix exponential in transient structural analysis

The primary usefulness of the presented theory is in the ability to represent the effects of high frequency linear response with accuracy, without requiring very small time steps in the analysis of dynamic response. The matrix exponential contains a series approximation to the dynamic model. However, unlike the usual analysis procedure which truncates the high frequency response, the approximation in the exponential matrix solution is in the time domain. By truncating the series solution to the matrix exponential short, the solution is made inaccurate after a certain time. Yet, up to that time the solution is extremely accurate, including all high frequency effects. By taking finite time increments, the exponential matrix solution can compute the response very accurately. Use of the exponential matrix in structural dynamics is demonstrated by simulating the free vibration response of multi degree of freedom models of cantilever beams.

Minnetyan, Levon↗
DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗
NASA NTRS1973

An advanced technique for the prediction of decelerator system dynamics.

An advanced two-body six-degree-of-freedom computer model employing an indeterminate structures approach has been developed for the parachute deployment process. The program determines both vehicular and decelerator responses to aerodynamic and physical property inputs. A better insight into the dynamic processes that occur during parachute deployment has been developed. The model is of value in sensitivity studies to isolate important parameters that affect the vehicular response.

Talay, T. A.↗
NASA NTRS2019

Experimental Methods in Materials for Structural Impact Dynamics

Over the past two decades significant technological advances have completely changed the way in which experimental testing is conducted in Structural Impact Dynamics applications. Probably the two most significant advances have been the advent of high speed digital video cameras and the use of Digital Image Correlation techniques to measure deformations and strains at high rates. These advances have led to significantly more accurate measurements of material and structural response under high rate loading, which has also led to advances in computational modeling techniques for Impact Dynamics. In this address we will review the past, present and what the future may hold for experimental methods in the field of Structural Impact Dynamics.

Structural Impact Dynamics↗