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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Elastic Properties of Plasma-Exposed Tungsten Predicted by Molecular-Dynamics Simulations

We report results of systematic molecular-dynamics computations of the elastic properties of single-crystalline tungsten containing structural defects, voids and overpressurized He nanobubbles, related to plasma exposure of tungsten serving as a plasma- facing component (PFC) in nuclear fusion devices. Our computations reveal that the empty voids are centers of dilatation resulting in development of tensile stress in the tungsten matrix, whereas He-filled voids (nanobubbles) introduce compressive stress in the plasma-exposed tungsten. We find that the dependence of the elastic moduli of plasma-exposed tungsten, namely, the bulk, Young, and shear modulus, on its void fraction follows a universal exponential scaling relation. We also find that the elastic moduli of plasma-exposed tungsten soften substantially as a function of He content in the tungsten matrix, following an exponential scaling relation; this He-induced exponential softening is in addition to the softening caused in the matrix with increasing temperature. A systematic characterization of the dependence of the elastic moduli on the He bubble size reveals that He bubble growth affects significantly both the bulk modulus and the Poisson ratio of plasma-exposed tungsten, while its effect on the Young and shear moduli of the plasma-exposed material is weak. Our findings contribute directly to the development of a structure-properties database that is required for the predictive modeling of the dynamical response of PFCs in nuclear fusion devices.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Cloud-particle galactic gas dynamics and star formation

Galactic gas dynamics, spiral structure, and star formation are discussed in relation to N-body computational studies based on a cloud-particle model of the interstellar medium. On the small scale, the interstellar medium is seen as cloud-dominated and supernova-perturbed. It is noted that the cloud-particle model simulates cloud-cloud collisions, the formation of stellar associations, and supernova explosions as dominant local processes. On the large scale, in response to a spiral galactic gravitational field, global density waves and galactic shocks develop having large-scale characteristics similar to those found in continuum gas dynamical studies. Both the system of gas clouds and the system of young stellar associations forming from the clouds figure in the global spiral structure. However, with the attributes of neither assuming a continuum of gas (as in continuum gas dynamical studies) or requiring a prescribed equation of state (such as the isothermal condition), the cloud-particle picture retains much of the detail lost in earlier work. By detail is meant the small-scale features and structures so important in understanding the local, turbulent state of the interstellar medium as well as the degree of raggedness often seen to be superposed on the global spiral structure.

Roberts, W. W., Jr.↗
NASA NTRS1994

On-line, adaptive state estimator for active noise control

Dynamic characteristics of airframe structures are expected to vary as aircraft flight conditions change. Accurate knowledge of the changing dynamic characteristics is crucial to enhancing the performance of the active noise control system using feedback control. This research investigates the development of an adaptive, on-line state estimator using a neural network concept to conduct active noise control. In this research, an algorithm has been developed that can be used to estimate displacement and velocity responses at any locations on the structure from a limited number of acceleration measurements and input force information. The algorithm employs band-pass filters to extract from the measurement signal the frequency contents corresponding to a desired mode. The filtered signal is then used to train a neural network which consists of a linear neuron with three weights. The structure of the neural network is designed as simple as possible to increase the sampling frequency as much as possible. The weights obtained through neural network training are then used to construct the transfer function of a mode in z-domain and to identify modal properties of each mode. By using the identified transfer function and interpolating the mode shape obtained at sensor locations, the displacement and velocity responses are estimated with reasonable accuracy at any locations on the structure. The accuracy of the response estimates depends on the number of modes incorporated in the estimates and the number of sensors employed to conduct mode shape interpolation. Computer simulation demonstrates that the algorithm is capable of adapting to the varying dynamic characteristics of structural properties. Experimental implementation of the algorithm on a DSP (digital signal processing) board for a plate structure is underway. The algorithm is expected to reach the sampling frequency range of about 10 kHz to 20 kHz which needs to be maintained for a typical active noise control application.

Lim, Tae W.↗
NASA NTRS1974

Coupled rotor/airframe vibration prediction methods

The problems of airframe structural dynamic representation and effects of coupled rotor/airframe vibration are discussed. Several finite element computer programs (including NASTRAN) and methods for idealization and computation of airframe natural modes and frequencies and forced response are reviewed. Methods for obtaining a simultaneous rotor and fuselage vibratory response, determining effectiveness of vibration control devices, and energy methods for structural optimization are also discussed. Application of these methods is shown for the vibration prediction of the model 347 helicopter.

Staley, J. A.↗
NASA NTRS1989

Group implicit concurrent algorithms in nonlinear structural dynamics

During the 70's and 80's, considerable effort was devoted to developing efficient and reliable time stepping procedures for transient structural analysis. Mathematically, the equations governing this type of problems are generally stiff, i.e., they exhibit a wide spectrum in the linear range. The algorithms best suited to this type of applications are those which accurately integrate the low frequency content of the response without necessitating the resolution of the high frequency modes. This means that the algorithms must be unconditionally stable, which in turn rules out explicit integration. The most exciting possibility in the algorithms development area in recent years has been the advent of parallel computers with multiprocessing capabilities. So, this work is mainly concerned with the development of parallel algorithms in the area of structural dynamics. A primary objective is to devise unconditionally stable and accurate time stepping procedures which lend themselves to an efficient implementation in concurrent machines. Some features of the new computer architecture are summarized. A brief survey of current efforts in the area is presented. A new class of concurrent procedures, or Group Implicit algorithms is introduced and analyzed. The numerical simulation shows that GI algorithms hold considerable promise for application in coarse grain as well as medium grain parallel computers.

Ortiz, M.↗
NASA NTRS2007

Astronaut Risk Levels During Crew Module (CM) Land Landing

The NASA Engineering Safety Center (NESC) is investigating the merits of water and land landings for the crew exploration vehicle (CEV). The merits of these two options are being studied in terms of cost and risk to the astronauts, vehicle, support personnel, and general public. The objective of the present work is to determine the astronaut dynamic response index (DRI), which measures injury risks. Risks are determined for a range of vertical and horizontal landing velocities. A structural model of the crew module (CM) is developed and computational simulations are performed using a transient dynamic simulation analysis code (LS-DYNA) to determine acceleration profiles. Landing acceleration profiles are input in a human factors model that determines astronaut risk levels. Details of the modeling approach, the resulting accelerations, and astronaut risk levels are provided.

Lawrence, Charles↗
DOE OSTI2025

AMR-Wind: A Performance-Portable, High-Fidelity Flow Solver for Wind Farm Simulations

We present AMR-Wind, a verified and validated high-fidelity computational-fluid-dynamics code for wind farm flows. AMR-Wind is a block-structured, adaptive-mesh, incompressible-flow solver that enables predictive simulations of the atmospheric boundary layer and wind plants. It is a highly scalable code designed for parallel high-performance computing with a specific focus on performance portability for current and future computing architectures, including graphical processing units (GPUs). In this paper, we detail the governing equations, the numerical methods, and the turbine models. Establishing a foundation for the correctness of the code, we present the results of formal verification and validation. The verification studies, which include a novel actuator line test case, indicate that AMR-Wind is spatially and temporally second-order accurate. The validation studies demonstrate that the key physics capabilities implemented in the code, including actuator disk models, actuator line models, turbulence models, and large eddy simulation (LES) models for atmospheric boundary layers, perform well in comparison to reference data from established computational tools and theory. We conclude with a demonstration simulation of a 12-turbine wind farm operating in a turbulent atmospheric boundary layer, detailing computational performance and realistic wake interactions.

17 WIND ENERGY↗
NASA NTRS2017

Fully Coupled Aero-Thermochemical-Elastic Simulations of an Eroding Graphite Nozzle

A multiphysics simulation capability has been developed that incorporates mutual interactions between aerodynamics, structural response from aero/thermal loading, ablation/pyrolysis, heating, and surface-to-surface radiation to perform high-fidelity, fully coupled aerothermoelastic ablation simulations, which to date had been unattainable. The multiphysics framework couples CHAR (a 3-D implicit charring ablator solver), Loci/CHEM (a computational fluid dynamics solver for high-speed chemically reacting flows), and Abaqus (a nonlinear structural dynamics solver) to create a fully coupled aerothermoelastic charring ablative solver. The solvers are tightly coupled in a fully integrated fashion to resolve the effects of the ablation pyrolysis and charring process and chemistry products upon the flow field, the changes in surface geometry due to recession upon the flow field, and thermal-structural analysis of the body from the induced aerodynamic heating from the flow field. The multiphysics framework was successfully demonstrated on a solid rocket motor graphite nozzle erosion application. Comparisons were made with available experimental data that measured the throat erosion during the motor firing. The erosion data is well characterized, as the test rig was equipped with a windowed nozzle section for real-time X-ray radiography diagnostics of the instantaneous throat variations for deducing the instantaneous erosion rates. The nozzle initially undergoes a nozzle contraction due to thermal expansion before ablation effects are able to widen the throat. A series of parameters studies were conducted using the coupled simulation capability to determine the sensitivity of the nozzle erosion to different parameters. The parameter studies included the shape of the nozzle throat (flat versus rounded), the material properties, the effect of the choice of turbulence model, and the inclusion or exclusion of the mechanical thermal expansion. Overall, the predicted results match the experiment very well, and the predictions were able to bound the data within acceptable limits.

Blades, E. L.↗
NASA NTRS1974

Dynamics computation methodology applied to railcar vibrations

The analytical models discussed present typical examples of analyses performed to optimize vehicle parameters and solve specific engineering problems. Subjects investigated include: (1) car body structural dynamics, (2) vehicle dynamic motions and loads, and (3) truck equalization.

Vlaminck, R. R.↗
DOE OSTI2020

Computationally Directed Discovery of MoBi 2

Incorporating bismuth, the heaviest element stable to radioactive decay, into new materials enables the creation of emergent properties such as permanent magnetism, superconductivity, and nontrivial topology. Understanding the factors that drive Bi reactivity is critical for the realization of these properties. Using pressure as a tunable synthetic vector, we can access unexplored regions of phase space to foster reactivity between elements that do not react under ambient conditions. Furthermore, combining computational and experimental methods for materials discovery at high-pressures provides broader insight into the thermodynamic landscape than can be achieved through experiment alone, informing our understanding of the dominant chemical factors governing structure formation. Herein, we report our combined computational and experimental exploration of the Mo–Bi system, for which no binary intermetallic structures were previously known. Using the ab initio random structure searching (AIRSS) approach, we identified multiple synthetic targets between 0–50 GPa. Highpressure in situ powder X-ray diffraction experiments performed in diamond anvil cells confirmed that Mo–Bi mixtures exhibit rich chemistry upon the application of pressure, including experimental realization of the computationally predicted CuAl 2 -type MoBi 2 structure at 35.8(5) GPa. Electronic structure and phonon dispersion calculations on MoBi 2 revealed a correlation between valence electron count and bonding in high-pressure transition metal–Bi structures as well as identified two dynamically stable ambient pressure polymorphs. Our study demonstrates the power of the combined computational–experimental approach in capturing highpressure reactivity for efficient materials discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Probabilistic Structural Analysis Methods (PSAM) for Select Space Propulsion System Components

Probabilistic Structural Analysis Methods (PSAM) are described for the probabilistic structural analysis of engine components for current and future space propulsion systems. Components for these systems are subjected to stochastic thermomechanical launch loads. Uncertainties or randomness also occurs in material properties, structural geometry, and boundary conditions. Material property stochasticity, such as in modulus of elasticity or yield strength, exists in every structure and is a consequence of variations in material composition and manufacturing processes. Procedures are outlined for computing the probabilistic structural response or reliability of the structural components. The response variables include static or dynamic deflections, strains, and stresses at one or several locations, natural frequencies, fatigue or creep life, etc. Sample cases illustrates how the PSAM methods and codes simulate input uncertainties and compute probabilistic response or reliability using a finite element model with probabilistic methods.

Source record↗
DOE OSTI2020

PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics

The ab initio multiple spawning (AIMS) method enables nonadiabatic quantum molecular dynamics simulations in an arbitrary number of dimensions, with potential energy surfaces provided by electronic structure calculations performed on-the-fly. However, the intricacy of the AIMS algorithm complicates software development, deployment on modern shared computer resources, and post-simulation data analysis. PySpawn is a nonadiabatic molecular dynamics software package that addresses these issues. Here, the program is designed to be easily interfaced with electronic structure software, and an interface to the TeraChem software package is described here. PySpawn introduces a task-based reorganization of the AIMS algorithm, allowing fine-grained restart capability and setting the stage for efficient parallelization in a future release. PySpawn includes a user-friendly and interactive Python analysis module that will enable novice users to painlessly adopt AIMS. As a demonstration of PySpawn’s simulation capability and analysis module, we report complete active space self-consistent field–based AIMS simulations of the 1,2- dithienyl-1,2-dicyanoethene molecule, a promising molecular photoswitch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

LDRD 226360 Final Project Report: Simulated X-ray Diffraction and Machine Learning for Optimizing Dynamic Experiment Analysis

This report is the final documentation for the one-year LDRD project 226360: Simulated X-ray Diffraction and Machine Learning for Optimizing Dynamic Experiment Analysis. As Sandia has successfully developed in-house X-ray diffraction tools for study of atomic structure in experiments, it has become increasingly important to develop computational analysis methods to support these experiments. When dynamically compressed lattices and orientations are not known a priori, the identification requires a cumbersome and sometimes intractable search of possible final states. These final states can include phase transition, deformation and mixed/evolving states. Our work consists of three parts: (1) development of an XRD simulation tool and use of traditional data science methods to match XRD patterns to experiments; (2) development of ML-based models capable of decomposing and identifying the lattice and orientation components of multicomponent experimental diffraction patterns; and (3) conducting experiments which showcase these new analysis tools in the study of phase transition mechanisms. Our target material has been cadmium sulfide, which exhibits complex orientation-dependent phase transformation mechanisms. In our current one-year LDRD, we have begun the analysis of high-quality c-axis CdS diffraction data from DCS and Thor experiments, which had until recently eluded orientation identification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2000

Fast Particle Methods for Multiscale Phenomena Simulations

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

Koumoutsakos, P.↗
NASA NTRS2011

Evaluating Cloud Computing in the Proposed NASA DESDynI Ground Data System

The proposed NASA Deformation, Ecosystem Structure and Dynamics of Ice (DESDynI) mission would be a first-of-breed endeavor that would fundamentally change the paradigm by which Earth Science data systems at NASA are built. DESDynI is evaluating a distributed architecture where expert science nodes around the country all engage in some form of mission processing and data archiving. This is compared to the traditional NASA Earth Science missions where the science processing is typically centralized. What's more, DESDynI is poised to profoundly increase the amount of data collection and processing well into the 5 terabyte/day and tens of thousands of job range, both of which comprise a tremendous challenge to DESDynI's proposed distributed data system architecture. In this paper, we report on a set of architectural trade studies and benchmarks meant to inform the DESDynI mission and the broader community of the impacts of these unprecedented requirements. In particular, we evaluate the benefits of cloud computing and its integration with our existing NASA ground data system software called Apache Object Oriented Data Technology (OODT). The preliminary conclusions of our study suggest that the use of the cloud and OODT together synergistically form an effective, efficient and extensible combination that could meet the challenges of NASA science missions requiring DESDynI-like data collection and processing volumes at reduced costs.

Benchmark↗
DOE OSTI2025

Systematic input scheme for many-boson Hamiltonians with applications to the two-dimensional 𝜙 4 theory

We develop a novel, systematic input scheme for many-boson Hamiltonians in order to solve field theory problems within the light-front Hamiltonian formalism via quantum computing. We present our discussion of this input scheme based on the light-front Hamiltonian of the two-dimensional ϕ 4 theory. In our input scheme, we employ a set of quantum registers, where each register encodes the occupation of a distinct boson mode as binaries. We squeeze the boson operators of each mode and present the Hamiltonian in terms of unique combinations of the squeezed-boson operators. We design the circuit modules for these unique combinations. Based on these circuit modules, we block encode the many-boson Hamiltonian utilizing the idea of quantum walk. For demonstration purposes, we present the spectral calculations of the Hamiltonian utilizing the hybrid quantum-classical symmetry-adapted quantum Krylov subspace diagonalization algorithm based on our input scheme, where the quantum computations are performed with the IBM Qiskit quantum simulator. The results of the hybrid calculations agree with exact results. Here, we can incorporate the input scheme in this work with the input scheme for many-fermion Hamiltonians; they jointly offer new pathways to solving the structure and dynamics of more general field theory problems on future fault-tolerant quantum computers.

Ab initio calculations↗
NASA NTRS1985

Interactive computer graphics and its role in control system design of large space structures

This paper attempts to show the relevance of interactive computer graphics in the design of control systems to maintain attitude and shape of large space structures to accomplish the required mission objectives. The typical phases of control system design, starting from the physical model such as modeling the dynamics, modal analysis, and control system design methodology are reviewed and the need of the interactive computer graphics is demonstrated. Typical constituent parts of large space structures such as free-free beams and free-free plates are used to demonstrate the complexity of the control system design and the effectiveness of the interactive computer graphics.

Reddy, A. S. S. R.↗