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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Advancements in frequency-domain methods for rotorcraft system identification

A new method for frequency-domain identification of rotorcraft dynamics is presented. Nonparametric frequency-response identification and parametric transfer-function modeling methods are extended to allow the extraction of state-space (stability and control derivative) representations. An interactive computer program DERIVID is described for the iterative solution of the multi-input/multi-output frequency-response matching approach used in the identification. Theoretical accuracy methods are used to determine the appropriate model structure and degree-of-confidence in the identified parameters. The method is applied to XV-15 tilt-rotor aircraft data in hover. Bare-airframe stability and control derivatives for the lateral/directional dynamics are shown to compare favorably with models previously obtained using time-domain identification methods and the XV-15 simulation program.

Tischler, Mark B.↗
DOE OSTI2024

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid–base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids. The use of Parallel Java and OpenMM combines to offer shared memory, message passing, and graphics processing unit parallelization for high performance simulations. Overall, the FFX platform serves as a computational microscope to study systems ranging from organic crystals to solvated biomolecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Empirical performance bounds for quantum approximate optimization

The quantum approximate optimization algorithm (QAOA) has been put forth as a method for near-term quantum computers to solve optimization problems. However, assessments of QAOA performance have mostly focused on small structured problem instances while performance on more general instances is less clear. Here, we numerically simulate QAOA pure state dynamics for every instance of MaxCut on non-isomorphic unweighted graphs with nine or fewer vertices with depth parameters p ≤ 3. We find the approximation ratios and optimized circuit parameters concentrate across graphs of a given size and empirically show increases in concentration as graph size increases. The parameter concentration leads to two median-angle heuristics that overcome difficulties in QAOA parameter optimization and obtain mean approximation ratios within 3% and 0.2% of the optimal. We also analyze the probability to measure an optimal solution and find increasing variations between graphs as depth increases, in stark contrast to the approximation ratios which concentrate as depth increases. Furthermore, the resulting benchmark data set gives empirical bounds for on-going experimental realizations and lays groundwork for theoretical extensions to greater problem sizes and depths where QAOA may prove important for practically relevant problems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Force field for calcium sulfate minerals to predict structural, hydration, and interfacial properties

Calcium sulfates such as anhydrite, hemihydrate, and gypsum find widespread use in building materials, implants, and tissue healing. We introduce a simple and compatible atomistic force field for all calcium sulfate phases that reproduces a wide range of experimental data including lattice parameters, surface, hydration, mechanical, and thermal properties in 1% to 5% accuracy relative to experiments. The performance is several times better than prior force fields and DFT methods, which lead to errors in structures and energies up to 100%. We explain (hkl) cleavage energies, the dynamics of (hkl) water interfaces, and new insights into molecular origins of crystal-facet specific hydration and solubility. Impressive agreement of computed and experimentally measured hydration energies is shown. The models add to the Interface force field (IFF) and are compatible with multiple force fields (CHARMM, AMBER, GROMOS, CVFF, PCFF, OPLS-AA) for property predictions of sulfate-containing materials from atoms to the large nanometer scale.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational modeling of grain boundary segregation: A review

Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly away from, the grain boundaries, in turn influencing boundary behavior, their stability, and associated materials properties. In some cases, grain-boundary segregation can also trigger “phase-like” structural transitions that dramatically alter the essential nature of the boundary. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain difficult to characterize. As a result, computational modeling techniques such as density functional theory, molecular dynamics, mesoscale phase-field, continuum defect theory, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. In conclusion, these computational methods offer the ability to explore the underlying formation mechanisms of grain-boundary segregation, elucidate complex segregation behavior, and provide insights into solutions to effectively controlling microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural evolution of two-dimensional silicates using a “bond-switching” algorithm

Silicates are the most abundant materials in the earth's crust. In recent years, two-dimensional (2D) versions of them grown on metal supports (known as bilayer silicates) have allowed their study in detail down to the atomic scale. These structures are self-containing. Furthermore, they are not covalently bound to the metal support but interact with it through van der Waals forces. Like their three-dimensional counterparts, the 2D-silicates can form both crystalline and vitreous structures. Furthermore, the interconversion between vitreous to crystalline structures has been experimentally observed at the nanoscale. While theoretical work has been carried out to try to understand these transformations, a limitation for ab initio methods, and even molecular dynamics methods, is the computational cost of studying large systems and long timescales. In this work, we present a simple and computationally inexpensive approach, that can be used to represent the evolution of bilayer silicates using a bond-switching algorithm. This approach allows reaching equilibrium ring size distributions as a function of a parameter that can be related to the ratio between temperature and the energy required for the bond-switching event. The ring size distributions are compared to experimental data available in the literature.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1980

A comprehensive analytical model of rotorcraft aerodynamics and dynamics. Part 1: Analysis development

Structural, inertia, and aerodynamic models were combined to form a comprehensive model of rotor aerodynamics and dynamics that is applicable to a wide range of problems and a wide class of vehicles. A digital computer program is used to calculate rotor performance, loads, and noise; helicopter vibration and gust response; flight dynamics and handling qualities; and system aeroelastic stability. The analysis is intended for use in the design, testing, and evaluation of rotors and rotorcraft, and to be a basis for further development of rotary wing theories.

Johnson, W.↗
NASA NTRS1989

Computing the transmission zeros of large space structures

The transmission zeros of a large space structure are frequently computed by means of the general-purpose algorithm of Emami-Naeini and Van Dooren (1982). It is shown that careful exploitation of the special form of the equations of motion of structural dynamics leads to an algorithm that is at least 60 times as fast as this when applied to an undamped structure, and 15 times as fast for a lightly damped one.

Williams, Trevor↗
NASA NTRS1988

Large-scale Advanced Prop-fan (LAP) high speed wind tunnel test report

High Speed Wind Tunnel testing of the SR-7L Large Scale Advanced Prop-Fan (LAP) is reported. The LAP is a 2.74 meter (9.0 ft) diameter, 8-bladed tractor type rated for 4475 KW (6000 SHP) at 1698 rpm. It was designated and built by Hamilton Standard under contract to the NASA Lewis Research Center. The LAP employs thin swept blades to provide efficient propulsion at flight speeds up to Mach .85. Testing was conducted in the ONERA S1-MA Atmospheric Wind Tunnel in Modane, France. The test objectives were to confirm that the LAP is free from high speed classical flutter, determine the structural and aerodynamic response to angular inflow, measure blade surface pressures (static and dynamic) and evaluate the aerodynamic performance at various blade angles, rotational speeds and Mach numbers. The measured structural and aerodynamic performance of the LAP correlated well with analytical predictions thereby providing confidence in the computer prediction codes used for the design. There were no signs of classical flutter throughout all phases of the test up to and including the 0.84 maximum Mach number achieved. Steady and unsteady blade surface pressures were successfully measured for a wide range of Mach numbers, inflow angles, rotational speeds and blade angles. No barriers were discovered that would prevent proceeding with the PTA (Prop-Fan Test Assessment) Flight Test Program scheduled for early 1987.

Campbell, William A.↗
NASA NTRS1990

Factors shaping the evolution of electronic documentation systems

The main goal is to prepare the space station technical and managerial structure for likely changes in the creation, capture, transfer, and utilization of knowledge. By anticipating advances, the design of Space Station Project (SSP) information systems can be tailored to facilitate a progression of increasingly sophisticated strategies as the space station evolves. Future generations of advanced information systems will use increases in power to deliver environmentally meaningful, contextually targeted, interconnected data (knowledge). The concept of a Knowledge Base Management System is emerging when the problem is focused on how information systems can perform such a conversion of raw data. Such a system would include traditional management functions for large space databases. Added artificial intelligence features might encompass co-existing knowledge representation schemes; effective control structures for deductive, plausible, and inductive reasoning; means for knowledge acquisition, refinement, and validation; explanation facilities; and dynamic human intervention. The major areas covered include: alternative knowledge representation approaches; advanced user interface capabilities; computer-supported cooperative work; the evolution of information system hardware; standardization, compatibility, and connectivity; and organizational impacts of information intensive environments.

Dede, Christopher J.↗
NASA NTRS1990

Recent literature on structural modeling, identification, and analysis

The literature on the mathematical modeling of large space structures is first reviewed, with attention given to continuum models, model order reduction, substructuring, and computational techniques. System identification and mode verification are then discussed with reference to the verification of mathematical models of large space structures. In connection with analysis, the paper surveys recent research on eigensolvers and dynamic response solvers for large-order finite-element-based models.

Craig, Roy R., Jr.↗
NASA NTRS1994

Software for continuum modeling of controls-structures interactions

It is clear that computer software is needed to assist in the generation of the equations of motion for complex, flexible spacecraft. Daniel Poelaert of ESTEC has developed the software DISTEL with which he has modeled the structural dynamics for different satellites. He is interested in expanding the capabilities of DISTEL to include structural damping and control systems. Unfortunately, the software has not been released. The author has developed similar software, PDEMOD, which has been used to model the Spacecraft control Laboratory Experiment (SCOLE), the Solar Array Flight Experiment (SAFE), the Mini-MAST truss, and the LACE satellite. PDEMOD has been used also for optimal parameter estimation and integrated control-structures design. PDEMOD is also being extended to include structural damping and control systems which are imbedded into the same equations for the structural dynamics. This paper will address the formulation of the equations for the structural dynamics of spacecraft structures which are constructed of a 3-dimensional arrangement of rigid bodies and flexible beam elements. Control system dynamics are imbedded into the same equations so that model order reduction approximations are not necessary. The input data consists of the physical data of the elements and the topological information describing how the elements are connected. PDEMOD accomplishes the following: (1) automatically assembles the equations of motion for the entire structural model; (2) calculates the modal frequencies; (3) calculates the mode shapes; (4) generates perspective views of the mode shapes; and (5) forms selected transfer functions. The software PDEMOD continues to be developed to provide additional features to assist in analyzing and synthesizing control and structural systems for flexible spacecraft.

Taylor, Lawrence W., Jr.↗
NASA NTRS1995

Large eddy simulations of compressible turbulent flows

An evaluation of existing models for Large Eddy Simulations (LES) of incompressible turbulent flows has been completed. LES is a computation in which the large, energy-carrying structures to momentum and energy transfer is computed exactly, and only the effect of the smallest scales of turbulence is modeled. That is, the large eddies are computed and the smaller eddies are modeled. The dynamics of the largest eddies are believed to account for most of sound generation and transport properties in a turbulent flow. LES analysis is based on an observation that pressure, velocity, temperature, and other variables are the sum of their large-scale and small-scale parts. For instance, u(i) (velocity) can be written as the sum of bar-u(i) and u(i)-prime, where bar-u(i) is the large-scale and u(i)-prime is the subgrid-scale (SGS). The governing equations for large eddies in compressible flows are obtained after filtering the continuity, momentum, and energy equations, and recasting in terms of Favre averages. The filtering operation maintains only large scales. The effects of the small-scales are present in the governing equations through the SGS stress tensor tau(ij) and SGS heat flux q(i). The mathematical formulation of the Favre-averaged equations of motion for LES is complete.

Porter-Locklear, Freda↗
NASA NTRS2015

Design of a Parachute Canopy Instrumentation Platform

This paper discusses the current technology available to design and develop a reliable and compact instrumentation platform for parachute system data collection and command actuation. Wireless communication with a parachute canopy will be an advancement to the state of the art of parachute design, development, and testing. Embedded instrumentation of the parachute canopy will provide reefing line tension, skirt position data, parachute health monitoring, and other telemetry, further validating computer models and giving engineering insight into parachute dynamics for both Earth and Mars entry that is currently unavailable. This will allow for more robust designs which are more optimally designed in terms of structural loading, less susceptible to adverse dynamics, and may eventually pave the way to currently unattainable advanced concepts of operations. The development of this technology has dual use potential for a variety of other applications including inflatable habitats, aerodynamic decelerators, heat shields, and other high stress environments.

Alshahin, Wahab M.↗
NASA NTRS2017

Best Practices for Unstructured Grid Shock Fitting

Unstructured grid solvers have well-known issues predicting surface heat fluxes when strong shocks are present. Various efforts have been made to address the underlying numerical issues that cause the erroneous predictions. The present work addresses some of the shortcomings of unstructured grid solvers, not by addressing the numerics, but by applying structured grid best practices to unstructured grids. A methodology for robust shock detection and shock fitting is outlined and applied to production relevant cases. Results achieved by using the Loci-CHEM Computational Fluid Dynamics solver are provided.

McCloud, Peter L.↗
NASA NTRS2019

The SkyView Data Model: Handling Heterogeneous Data Using Dynamic Software

The SkyView Virtual Telescope allows users to query over 75 distinct datasets of astronomical imagery including more than 190 distinct surveys. These holdings are extraordinarily diverse ranging over more than 15 orders of magnitude in frequency and5 orders of magnitude in resolution. To accommodate supporting these data, SkyView has developed a simple data model for surveys. Nor surprisingly, given the diverse origins of the datasets included, some surveys do not easily fit within this model. The conventional approach to dealing with such outliers is to build a layer on top of the actual data which more faithfully adheres to the data model. With SkyView we have used a somewhat alternative approach. We allow the data model to define new behaviors in the SkyView code itself either by customizing the use of existing capabilities or pointing to new classes that have non-standard behavior. This approach is feasible since in modern computer languages the code that is run can be selected dynamically with new classes completely overriding traditional behavior. This paper describes this approach and considers how it may become more useful as our software structures become increasingly dynamically linked.

Thomas McGlynn↗
NASA NTRSDate not supplied

Performance Optimization Methods for a Memory-Bound, Unstructured-Grid CFD Application on Massively Parallel GPU Platforms

Computational performance of the FUN3D unstructured-grid computational fluid dynamics (CFD) application on massively parallel GPU environments is memory-bound and highly dependent upon efficient reads from and atomic updates to the irregular cell-, edge-, and node-based data structures. In this talk, we present recent efforts into optimizing select performance-critical kernels on NVIDIA Tesla V100 and A100 GPUs and AMD CDNA MI100 GPUs. A novel use of L2 cache residency controls and asynchronous loads into on-chip shared memory are explored on the A100 GPU for the sparse iterative solver, which is dominated by mixed-precision, sparse matrix vector multiplication. Demonstrations show that these methods improve global memory bandwidth utilization by 13.5% on the A100 GPU. Several techniques are also presented that use registers and/or shared memory to facilitate array transposition and aggregation which combine to reduce the frequency and increase the cache efficiency of floating-point atomic updates to the irregular data structures. These methods are demonstrated to improve the kernel throughput by nearly 500% on select kernels on the AMD MI100 over atomic updates directly to global memory. Overall, both V100 and A100 GPUs outperformed the MI100 GPU on kernels dominated by double-precision atomic updates; however, the techniques demonstrated here reduced the performance gap and improved the MI100 performance.

GPU CPU unstructured CFD memory↗
DOE OSTI2023

An Efficient Three-Dimensional CFD-Based Numerical Wave Tank for a Wave Energy Converter in Extreme Irregular Waves

A numerical wave tank approach for computational fluid dynamics (CFD) modelling of an extreme irregular seastate is presented. The technique couples a potential flow solution with a CFD solver for more efficient numerical predictions. This method has recently become attractive both for the research community and the industry working with offshore structures. The model is used to determine the response of a submerged pressure differential wave energy converter (WEC) in a fully nonlinear irregular wave condition using the high-fidelity CFD code, STAR-CCM+. Potential flow based numerical models are commonly used to predict motions and performance of wave energy converters. Wave kinematics can deviate from potential flow predictions for extreme wave conditions; the excitation loads on an absorber can also be increasingly influenced by viscous effects, not predicted by potential flow engineering level models. In these extreme conditions, a Reynolds-averaged Navier-Stokes CFD model can better predict motions and loads for a WEC. Long time series with varying random seed numbers can be used to identify singular extreme wave events from a stochastic irregular sea state. This approach simulates a more realistic wave series for a given sea state than a regular wave or a focused wave. However, it is computationally infeasible to run these long time series for three-dimensional (3D) CFD simulations. In this work, two-dimensional (2D) CFD simulations with a long domain allow the full development of an extreme nonlinear wave condition. The results are used to identify extreme events from a 50-year storm condition for the PacWave site off the coast of Oregon. A relatively short time window including this extreme event is then mapped to a 3D simulation using a user defined wave methodology. Convergence studies for domain length, wave forcing lengths, and time before the extreme event were conducted.

CFD↗