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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Abstract Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data with molecular dynamics simulations, a simulation method that is frequently used to simulate semicrystalline/amorphous materials. We illustrate the technique by analyzing spectra of a well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) and conclude that our technique provides improved volume and structural variety, but that the classical force field requires improvement before the morphology can be accurately interpreted.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Concurrent processing adaptation of aeroplastic analysis of propfans

Discussed here is a study involving the adaptation of an advanced aeroelastic analysis program to run concurrently on a shared memory multiple processor computer. The program uses a three-dimensional compressible unsteady aerodynamic model and blade normal modes to calculate aeroelastic stability and response of propfan blades. The identification of the computational parallelism within the sequential code and the scheduling of the concurrent subtasks to minimize processor idle time are discussed. Processor idle time in the calculation of the unsteady aerodynamic coefficients was reduced by the simple strategy of appropriately ordering the computations. Speedup and efficiency results are presented for the calculation of the matched flutter point of an experimental propfan model. The results show that efficiencies above 70 percent can be obtained using the present implementation with 7 processors. The parallel computational strategy described here is also applicable to other aeroelastic analysis procedures based on panel methods.

Janetzke, David C.↗
NASA NTRS1990

Concurrent processing adaptation of aeroelastic analysis of propfans

This paper reports on a study involving the adaptation of an advanced aeroelastic analysis program to run concurrently on a shared memory multiple processor computer. The program uses a three-dimensional compressible unsteady aerodynamic model and blade normal modes to calculate aeroelastic stability and response of propfan blades. The identification of the computational parallelism within the sequential code and the scheduling of the concurrent subtasks to minimize processor idle time are discussed. Processor idle time in the calculation of the unsteady aerodynamic coefficients was reduced by the simple strategy of appropriately ordering the computations. Speedup and efficiency results are presented for the calculation of the matched flutter point of an experimental propfan model. The results show that efficiencies above 70 percent can be obtained using the present implementation with 7 processors. The parallel computational strategy described here is also applicable to other aeroelastic analysis procedures based on parallel methods.

Murthy, Durbha V.↗
NASA NTRS1992

Concurrent processing adaptation of aeroelastic analysis of propfans

Discussed here is a study involving the adaptation of an advanced aeroelastic analysis program to run concurrently on a shared memory multiple processor computer. The program uses a three-dimensional compressible unsteady aerodynamic model and blade normal modes to calculate aeroelastic stability and response of propfan blades. The identification of the computational parallelism within the sequential code and the scheduling of the concurrent subtasks to minimize processor idle time are discussed. Processor idle time in the calculation of the unsteady aerodynamic coefficients was reduced by the simple strategy of appropriately ordering the computations. Speedup and efficiency results are presented for the calculation of the matched flutter point of an experimental propfan model. The results show that efficiencies above 70 percent can be obtained using the present implementation with 7 processors. The parallel computational strategy described here is also applicable to other aeroelastic analysis procedures based on panel methods.

Murthy, D. V.↗
DOE OSTI2013

Free molecular collision cross section calculation methods for nanoparticles and complex ions with energy accommodation

The structures of nanoparticles, macromolecules, and molecular clusters in gas phase environments are often studied via measurement of collision cross sections. To directly compare structure models to measurements, it is hence necessary to have computational techniques available to calculate the collision cross sections of structural models under conditions matching measurements. However, presently available collision cross section methods contain the underlying assumption that collision between gas molecules and structures are completely elastic (gas molecule translational energy conserving) and specular, while experimental evidence suggests that in the most commonly used background gases for measurements, air and molecular nitrogen, gas molecule reemission is largely inelastic (with exchange of energy between vibrational, rotational, and translational modes) and should be treated as diffuse in computations with fixed structural models. In this work, we describe computational techniques to predict the free molecular collision cross sections for fixed structural models of gas phase entities where inelastic and non-specular gas molecule reemission rules can be invoked, and the long range ion-induced dipole (polarization) potential between gas molecules and a charged entity can be considered. Specifically, two calculation procedures are described detail: a diffuse hard sphere scattering (DHSS) method, in which structures are modeled as hard spheres and collision cross sections are calculated for rectilinear trajectories of gas molecules, and a diffuse trajectory method (DTM), in which the assumption of rectilinear trajectories is relaxed and the ion-induced dipole potential is considered. Collision cross section calculations using the DHSS and DTM methods are performed on spheres, models of quasifractal aggregates of varying fractal dimension, and fullerene like structures. Techniques to accelerate DTM calculations by assessing the contribution of grazing gas molecule collisions (gas molecules with altered trajectories by the potential interaction) without tracking grazing trajectories are further discussed. The presented calculation techniques should enable more accurate collision cross section predictions under experimentally relevant conditions than pre-existing approaches, and should enhance the ability of collision cross section measurement schemes to discern the structures of gas phase entities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1976

Free vibration analysis of spinning flexible space structures

Efficient computation of natural frequencies and associated free vibration modes of spinning flexible structures is required to accurately determine the nature of interaction between the flexible structure and the attitude control system, which is vital in relating control torques to attitude angles. While structural discretization is effected by the finite element method, the resulting eigenvalue problem is solved by a combined Sturm sequence and inverse iteration procedure that yields a few specified roots and associated vectors. An eigenvalue procedure, based on a simultaneous iteration technique, provides efficient computation of the first few roots and vectors; a modal synthesis procedure proves to be useful for eigenproblem solutions of unusual structures such as spacecraft.

Gupta, K. K.↗
NASA NTRS1976

Free vibration analysis of spinning flexible space structures

Efficient computation of natural frequencies and associated free vibration modes of spinning flexible structures is required to accurately determine the nature of interaction between the flexible structure and the attitude control system, which is vital in relating control torques to attitude angles. While structural discretization is effected by the finite element method, the resulting eigenvalue problem is solved by a combined Sturm sequence and inverse iteration procedure that yields a few specified roots and associated vectors. An eigenvalue procedure, based on a simultaneous iteration technique, provides efficient computation of the first few roots and vectors; a modal synthesis procedure proves to be useful for eigenproblem solutions of unusual structures such as spacecraft.

Gupta, K. K.↗
DOE OSTI2017

PIP-II Cryogenic System and the evolution of Superfluid Helium Cryogenic Plant Specifications

The PIP-II cryogenic system consists of a Superfluid Helium Cryogenic Plant (SHCP) and a Cryogenic Distribution System (CDS) connecting the SHCP to the Superconducting (SC) Linac consisting of 25 cryomodules. The dynamic heat load of the SC cavities for continuous wave (CW) as well as pulsed mode of operation has been listed out. The static heat loads of the cavities along with the CDS have also been discussed. Simulation study has been carried out to compute the supercritical helium (SHe) flow requirements for each cryomodule. Comparison between the flow requirements of the cryomodules for the CW and pulsed modes of operation have also been made. From the total computed heat load and pressure drop values in the CDS, the basic specifications for the SHCP, required for cooling the SC Linac, have evolved.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Entangling-gate error from coherently displaced motional modes of trapped ions

Entangling gates in trapped-ion quantum computers are most often applied to stationary ions with initial motional distributions that are thermal and close to the ground state, while those demonstrations that involve transport generally use sympathetic cooling to reinitialize the motional state prior to applying a gate. Future systems with more ions, however, will face greater nonthermal excitation due to increased amounts of ion transport and exacerbated by longer operational times and variations over the trap array. In addition, pregate sympathetic cooling may be limited due to time costs and laser access constraints. In this paper, we analyze the impact of such coherent motional excitation on entangling-gate error by performing simulations of Mølmer-Sørenson (MS) gates on a pair of trapped-ion qubits with both thermal and coherent excitation present in a shared motional mode at the start of the gate. Here, we quantify how a small amount of coherent displacement erodes gate performance in the presence of experimental noise, and we demonstrate that adjusting the relative phase between the initial coherent displacement and the displacement induced by the gate or using Walsh modulation can suppress this error. We then use experimental data from transported ions to analyze the impact of coherent displacement on MS-gate error under realistic conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1983

Impedance properties of circular microstrip antenna

A moment method solution to the input impedance of a circular microstrip antenna excited by either a microstrip feed or a coaxial probe is presented. Using the exact dyadic Green's function and the Fourier transform the problem is formulated in terms of Richmond's reaction integral equation from which the unknown patch current can be solved for. The patch current is expanded in terms of regular surface patch modes and an attachment mode (for probe excited case) which insures continuity of the current at probe/patch junction, proper polarization and p-dependance of patch current in the vicinity of the probe. The input impedance of a circular microstrip antenna is computed and compared with earlier results. Effect of attachment mode on the input impedance is also discussed.

Deshpande, M. D.↗
DOE OSTI2016

Differentiable McCormick relaxations

McCormick's classical relaxation technique constructs closed-form convex and concave relaxations of compositions of simple intrinsic functions. These relaxations have several properties which make them useful for lower bounding problems in global optimization: they can be evaluated automatically, accurately, and computationally inexpensively, and they converge rapidly to the relaxed function as the underlying domain is reduced in size. They may also be adapted to yield relaxations of certain implicit functions and differential equation solutions. However, McCormick's relaxations may be nonsmooth, and this nonsmoothness can create theoretical and computational obstacles when relaxations are to be deployed. This article presents a continuously differentiable variant of McCormick's original relaxations in the multivariate McCormick framework of Tsoukalas and Mitsos. Gradients of the new differentiable relaxations may be computed efficiently using the standard forward or reverse modes of automatic differentiation. Furthermore, extensions to differentiable relaxations of implicit functions and solutions of parametric ordinary differential equations are discussed. A C++ implementation based on the library MC++ is described and applied to a case study in nonsmooth nonconvex optimization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Adaptive, Active Learning, and Multifidelity Monte Carlo Methods in the MOOSE Stochastic Tools Module

MOOSE is an open-source computational platform for constructing multi-physics models and executing them in a massively parallel fashion. It has a stochastic tools module (STM) for forward/inverse uncertainty quantification (UQ) and surrogate modeling. This presentation details some recent developments to the STM with respect to the implementation of adaptive, active learning, and multifidelity Monte Carlo methods for forward UQ of computational models. Specifically, the adaptive Monte Carlo methods include Markov Chain Monte Carlo (MCMC)-driven algorithms like adaptive importance sampling and parallelized subset simulation for statistical QoI estimation, rare events analysis, and stochastic gradient-free optimization. The active learning methods include Gaussian Process (GP) surrogates and their training via Adam optimization, design of acquisition functions, and integration with samplers like Monte Carlo, adaptive importance, and parallelized subset simulation. These active learning methods are also designed to work in a batch mode, wherein, the required calls to the full computational model are executed in parallel whenever a user-specified batch size is met. The multifidelity methods in STM are broadly divided into two categories: hierarchical, where a defined hierarchy exists among the low-fidelity models, and peer, where all the low-fidelity models are treated equally. A GP surrogate is used to learn the differences between the low- and high-fidelity models in both multifidelity categories, and acquisition functions from the active learning classes are used to decide whether to rely on a low-fidelity model or call the expensive high-fidelity model. Alongside the software description and usage, applications are also presented to nuclear engineering computational models including a TRISO nuclear fuel particle, a reactor pressure vessel, and a heat-pipe microreactor.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Terminal Sliding Modes In Nonlinear Control Systems

Control systems of proposed type called "terminal controllers" offers increased precision and stability of robotic operations in presence of unknown and/or changing parameters. Systems include special computer hardware and software implementing novel control laws involving terminal sliding modes of motion: closed-loop combination of robot and terminal controller converge, in finite time, to point of stable equilibrium in abstract space of velocity and/or position coordinates applicable to particular control problem.

Venkataraman, Subramanian T.↗
NASA NTRS2003

Fast-Running Aeroelastic Code Based on Unsteady Linearized Aerodynamic Solver Developed

The NASA Glenn Research Center has been developing aeroelastic analyses for turbomachines for use by NASA and industry. An aeroelastic analysis consists of a structural dynamic model, an unsteady aerodynamic model, and a procedure to couple the two models. The structural models are well developed. Hence, most of the development for the aeroelastic analysis of turbomachines has involved adapting and using unsteady aerodynamic models. Two methods are used in developing unsteady aerodynamic analysis procedures for the flutter and forced response of turbomachines: (1) the time domain method and (2) the frequency domain method. Codes based on time domain methods require considerable computational time and, hence, cannot be used during the design process. Frequency domain methods eliminate the time dependence by assuming harmonic motion and, hence, require less computational time. Early frequency domain analyses methods neglected the important physics of steady loading on the analyses for simplicity. A fast-running unsteady aerodynamic code, LINFLUX, which includes steady loading and is based on the frequency domain method, has been modified for flutter and response calculations. LINFLUX, solves unsteady linearized Euler equations for calculating the unsteady aerodynamic forces on the blades, starting from a steady nonlinear aerodynamic solution. First, we obtained a steady aerodynamic solution for a given flow condition using the nonlinear unsteady aerodynamic code TURBO. A blade vibration analysis was done to determine the frequencies and mode shapes of the vibrating blades, and an interface code was used to convert the steady aerodynamic solution to a form required by LINFLUX. A preprocessor was used to interpolate the mode shapes from the structural dynamic mesh onto the computational dynamics mesh. Then, we used LINFLUX to calculate the unsteady aerodynamic forces for a given mode, frequency, and phase angle. A postprocessor read these unsteady pressures and calculated the generalized aerodynamic forces, eigenvalues, and response amplitudes. The eigenvalues determine the flutter frequency and damping. As a test case, the flutter of a helical fan was calculated with LINFLUX and compared with calculations from TURBO-AE, a nonlinear time domain code, and from ASTROP2, a code based on linear unsteady aerodynamics.

Reddy, T. S. R.↗
NASA NTRS1995

Oscillation-convection coupling: Cause of supergranulation

A semianalytic method is derived for dealing simultaneously with large numbers of linear stellar oscillation modes trapped in a cavity (a shell) of fluid which is rotating and convecting. A simple generalization of mixing-length theory shows how convection is modulated by weak rotational effects and by the horizontal wind fields of linear r-mode oscillations. The modulated convection is then used to compute the energy lost to turbulent viscosity by a family of nondegenerate oscillations. Viscosity terms of fourth degree in the wind shear can be included if they are a perturbation affecting only a small portion of the r-mode. Viscous energy loss strenghthens convection in a narrow layer near the base of the H and He ionization zone. In the Sun, this layer is about 7 Mm thick and centered at 0.932 of a solar radius where convection cells have a typical size of about 20 Mm and a lifetime of 0.3 Ms, both similar to what is observed in supergranules. If the rms velocity of r-modes at the surface exceeds 5 m/s, then energy is deposited inside the Sun at a sufficient rate to power the supergranulation and impose on it a weak latitude dependence.

Wolff, C.↗
NASA NTRS1995

Reduction Of Sizes Of Semi-Markov Reliability Models

Trimming technique reduces computational effort by order of magnitude while introducing negligible error. Error bound depends on only three parameters from semi-Markov model: maximum sum of rates for failure transitions leaving any state, maximum average holding time for recovery-mode state, and operating time for system. Error bound computed before any model generated, enabling modeler to decide immediately whether or not model can be trimmed. Trimming procedure specified by precise and easy description, making it easy to include trimming procedure in program generating mathematical models for use in assessing reliability. Typical application of technique in design of digital control systems required to be extremely reliable. In addition to aerospace applications, fault-tolerant design has growing importance in wide range of industrial applications.

White, Allan L.↗
DOE OSTI2026

Study of wrap mode impact on Pseudomonas aeruginosa motion in the chemotactic field of fungi

An agent-based discrete computational model biologically calibrated to Pseudomonas aeruginosa migration is used to explore the impacts of bacterial reversals and wrap mode on the efficiency of motion in different environments, both with and without chemotaxis. It is first shown that wrap mode increases the exploration of continuous multimodal chemotactic profiles such as those produced by biologically relevant fungal networks. For cells undergoing a run-reverse pattern, it is shown that the bacteria are likely to remain at the first local chemoattractant maximal production site on a hypha they find. However, with wrap mode, the bacteria can more easily escape these local sites to further explore their neighboring environment along the fungi, suggesting that wrap mode may be beneficial for migration along the fungi in liquid. In a different set of simulations of bacterial motion close to an isolated chemotactic source, wrap mode is shown to increase the ability of a bacterium to reorient toward the source while reducing the overall motion required for similar chemotactic efficiency as a run-reverse strategy, suggesting a potential metabolic benefit. In contrast, model simulations show that wrap mode can increase the rate of dispersal of P. aeruginosa in a nonchemotactic environment.

Hansen, Austin [University of California, Riversid↗
NASA NTRS1978

Dynamic analysis of flexible rotor-bearing systems using a modal approach

The generalized dynamic equations of motion were obtained by the direct stiffness method for multimass flexible rotor-bearing systems. The direct solution of the equations of motion is illustrated on a simple 3-mass system. For complex rotor-bearing systems, the direct solution of the equations becomes very difficult. The transformation of the equations of motion into modal coordinates can greatly simplify the computation for the solution. The use of undamped and damped system mode shapes in the transformation are discussed. A set of undamped critical speed modes is used to transform the equations of motion into a set of coupled modal equations of motion. A rapid procedure for computing stability, steady state unbalance response, and transient response of the rotor-bearing system is presented. Examples of the application of this modal approach are presented. The dynamics of the system is further investigated with frequency spectrum analysis of the transient response.

Choy, K. C.↗