SEARCH · Engineering Papers

Results for “SIMULATION METHODS”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 829 records · Page 46

All sources NASA NTRS DOE OSTI

NASA NTRS2005

Nonlinear Reduced Order Random Response Analysis of Structures With Shallow Curvature

The goal of this investigation is to further develop nonlinear modal numerical simulation methods for application to geometrically nonlinear response of structures with shallow curvature under random loadings. For reduced order analysis, the modal basis selection must be capable of reflecting the coupling in both the linear and nonlinear stiffness. For the symmetric shallow arch under consideration, four categories of modal basis functions are defined. Those having symmetric transverse displacements (ST modes) can be designated as transverse dominated (ST-T) modes and in-plane dominated (ST-I) modes. Those having anti-symmetric transverse displacements (AT modes) can similarly be designated as transverse dominated (AT-T) modes and in-plane dominated (AT-I) modes. The response of an aluminum arch under a uniformly distributed transverse random loading is investigated. Results from nonlinear modal simulations made using various modal bases are compared with those obtained from a numerical simulation in physical degrees-of-freedom. While inclusion of ST-T modes is important for all response regimes, it is found that the ST-I modes become increasingly important in the nonlinear response regime, and that AT-T and AT-I modes are critical in the autoparametric regime.

Przekop, Adam↗

NASA NTRS2006

Nonlinear Reduced Order Random Response Analysis of Structures with Shallow Curvature

Przekop, Adam↗

DOE OSTI2015

Simulation and quasilinear theory of proton firehose instability

The electromagnetic proton firehose instability is driven by excessive parallel temperature anisotropy, T{sub ∥} > T{sub ⊥} (or more precisely, parallel pressure anisotropy, P{sub ∥} > P{sub ⊥}) in high-beta plasmas. Together with kinetic instabilities driven by excessive perpendicular temperature anisotropy, namely, electromagnetic proton cyclotron and mirror instabilities, its role in providing the upper limit for the temperature anisotropy in the solar wind is well-known. A recent Letter [Seough et al., Phys. Rev. Lett. 110, 071103 (2013)] employed quasilinear kinetic theory for these instabilities to explain the observed temperature anisotropy upper bound in the solar wind. However, the validity of quasilinear approach has not been rigorously tested until recently. In a recent paper [Seough et al., Phys. Plasmas 21, 062118 (2014)], a comparative study is carried out for the first time in which quasilinear theory of proton cyclotron instability is tested against results obtained from the particle-in-cell simulation method, and it was demonstrated that the agreement was rather excellent. The present paper addresses the same issue involving the proton firehose instability. Unlike the proton cyclotron instability, however, it is found that the quasilinear approximation enjoys only a limited range of validity, especially for the wave dynamics and for the relatively high-beta regime. Possible causes and mechanisms responsible for the discrepancies are speculated and discussed.

43 PARTICLE ACCELERATORS↗

DOE OSTI2017

A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis

Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value in terms of giving guidelines for atomic level design of catalytic systems, it is very desirable to readily evaluate a sensitivity analysis for a given model. The result of such a sensitivity analysis quantitatively expresses the dependency of the turnover frequency, being the main output variable, on the rate constants entering the model. In the past the application of sensitivity analysis, such as Degree of Rate Control, has been hampered by its exuberant computational effort required to accurately sample numerical derivatives of a property that is obtained from a stochastic simulation method. Here in this study we present an efficient and robust three stage approach that is capable of reliably evaluating the sensitivity measures for stiff microkinetic models as we demonstrate using CO oxidation on RuO 2 (110) as a prototypical reaction. In a first step, we utilize the Fisher Information Matrix for filtering out elementary processes which only yield negligible sensitivity. Then we employ an estimator based on linear response theory for calculating the sensitivity measure for non-critical conditions which covers the majority of cases. Finally we adopt a method for sampling coupled finite differences for evaluating the sensitivity measure of lattice based models. This allows efficient evaluation even in critical regions near a second order phase transition that are hitherto difficult to control. The combined approach leads to significant computational savings over straightforward numerical derivatives and should aid in accelerating the nano scale design of heterogeneous catalysts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions

The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical materials. In this work, we use a Frenkel exciton model with long-range interacting qubits coupled to a damped collective bosonic mode to investigate vibrationally assisted transfer processes in donor-acceptor systems featuring internal substructures analogous to light-harvesting complexes. We find that certain delocalized excitonic states maximize the transfer rate and that the entanglement is preserved during the dissipative transfer over a wide range of parameters. We investigate the reduction in transfer caused by static disorder, white noise, and finite temperature and study how transfer efficiency scales as a function of the number of dimerized monomers and the component number of each monomer, finding which excitonic states lead to optimal transfer. Finally, we provide a realistic experimental setting to realize this model in analog trapped-ion quantum simulators. Analog quantum simulation of systems comprising many and increasingly complex monomers could offer valuable insights into the design of light-harvesting materials, particularly in the nonperturbative intermediate parameter regime examined in this study, where classical simulation methods are resource intensive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Annealed Importance Sampling Reversible Jump MCMC algorithms

It will soon be 20 years since reversible jump Markov chain Monte Carlo (RJ-MCMC) algorithms have been proposed. They have significantly extended the scope of Markov chain Monte Carlo simulation methods, offering the promise to be able to routinely tackle transdimensional sampling problems, as encountered in Bayesian model selection problems for example, in a principled and flexible fashion. Their practical efficient implementation, however, still remains a challenge. A particular difficulty encountered in practice is in the choice of the dimension matching variables (both their nature and their distribution) and the reversible transformations which allow one to define the one-to-one mappings underpinning the design of these algorithms. Indeed, even seemingly sensible choices can lead to algorithms with very poor performance. The focus of this paper is the development and performance evaluation of a method, annealed importance sampling RJ-MCMC (aisRJ), which addresses this problem by mitigating the sensitivity of RJ-MCMC algorithms to the aforementioned poor design. As we shall see the algorithm can be understood as being an “exact approximation” of an idealized MCMC algorithm that would sample from the model probabilities directly in a model selection set-up. Such an idealized algorithm may have good theoretical convergence properties, but typically cannot be implemented, and our algorithms can approximate the performance of such idealized algorithms to an arbitrary degree while not introducing any bias for any degree of approximation. Our approach combines the dimension matching ideas of RJ-MCMC with annealed importance sampling and its Markov chain Monte Carlo implementation. We illustrate the performance of the algorithm with numerical simulations which indicate that, although the approach may at first appear computationally involved, it is in fact competitive.

annealed importance sampling↗

NASA NTRS2002

The Fractional Step Method Applied to Simulations of Natural Convective Flows

This paper describes research done to apply the Fractional Step Method to finite-element simulations of natural convective flows in pure liquids, permeable media, and in a directionally solidified metal alloy casting. The Fractional Step Method has been applied commonly to high Reynold's number flow simulations, but is less common for low Reynold's number flows, such as natural convection in liquids and in permeable media. The Fractional Step Method offers increased speed and reduced memory requirements by allowing non-coupled solution of the pressure and the velocity components. The Fractional Step Method has particular benefits for predicting flows in a directionally solidified alloy, since other methods presently employed are not very efficient. Previously, the most suitable method for predicting flows in a directionally solidified binary alloy was the penalty method. The penalty method requires direct matrix solvers, due to the penalty term. The Fractional Step Method allows iterative solution of the finite element stiffness matrices, thereby allowing more efficient solution of the matrices. The Fractional Step Method also lends itself to parallel processing, since the velocity component stiffness matrices can be built and solved independently of each other. The finite-element simulations of a directionally solidified casting are used to predict macrosegregation in directionally solidified castings. In particular, the finite-element simulations predict the existence of 'channels' within the processing mushy zone and subsequently 'freckles' within the fully processed solid, which are known to result from macrosegregation, or what is often referred to as thermo-solutal convection. These freckles cause material property non-uniformities in directionally solidified castings; therefore many of these castings are scrapped. The phenomenon of natural convection in an alloy under-going directional solidification, or thermo-solutal convection, will be explained. The development of the momentum and continuity equations for natural convection in a fluid, a permeable medium, and in a binary alloy undergoing directional solidification will be presented. Finally, results for natural convection in a pure liquid, natural convection in a medium with a constant permeability, and for directional solidification will be presented.

Westra, Douglas G.↗

DOE OSTI2025

Thermodynamic consistency and fluctuations in mesoscopic stochastic simulations of reactive gas mixtures

It is essential that mesoscopic simulations of reactive systems reproduce the correct statistical distributions at thermodynamic equilibrium. By considering a compressible fluctuating hydrodynamics (FHD) simulation method of ideal gas mixtures undergoing reversible reactions described by the chemical Langevin equations, we show that thermodynamic consistency in reaction rates and the use of instantaneous temperatures for the evaluation of reaction rates is required for fluctuations for the overall system to be correct. We then formulate the required properties of a thermodynamically consistent reaction (TCR) model. As noted in the literature, while reactions are often discussed in terms of forward and reverse rates, these rates should not be modeled independently because they must be compatible with thermodynamic equilibrium for the system. Using a simple TCR model where each chemical species has constant heat capacity, we derive the explicit condition that the forward and reverse reaction rate constants must satisfy in order for the system to be thermodynamically consistent. We perform equilibrium and non-equilibrium simulations of ideal gas mixtures undergoing a reversible dimerization reaction to measure the fluctuational behavior of the system numerically. We confirm that FHD simulations with the TCR model give the correct static structure factor of equilibrium fluctuations. For the statistically steady simulation of a gas mixture between two isothermal walls with different temperatures, we show using the TCR model that the temperature variance agrees with the corresponding thermodynamic-equilibrium temperature variance in the interior of the system, whereas noticeable deviations are present in regions near walls, where chemistry is far from equilibrium.

Polimeno, Matteo [University of California, Merced↗

DOE OSTI2014

SU-E-T-283: Research of the Irradiation Damage to the Skin Cell by the Contaminative Electron in External Radiotherapy

Purpose: To investigate the micro-damage mechanism of the contaminative electron to the skin cell in external radiotherapy, the cell damage yield was simulated. Methods: The physical interaction and the energy deposited events of contaminative electrons in the cell DNA were modeled based on Geant4-DNA low energy physical model. The densitybased cluster mining algorithm was used to analyze the micro-damage yield and obtain its detailed compositive information. By taking the irradiation sensitive parameter and the clinical feature dose threshold of the skin cell into consideration, the damage features of the low energy contaminative electron to the skin cell were studied. The DSB and SSB yield and ratio, the cluster size and the root mean square radius, the cell SF and the lethal coefficient ε of the complex cDSB were researched. Results: For some very low energy electrons such as 20keV and 100keV, the cluster size can be more than 5 SSBs. The irradiation protection will be more crucial for the later response and the high α tissue. The lethal coefficient ε of the complex cDSB will increase with the incident electron number and the accumulative dose increasing for the dose square term in LQ model. However, the ε increment will increase 3%∼15% when the incident electron increases up to 100000. Conclusion: The simulation of the direct physical damage of the cell can be adjusted by a probability parameter to offset the simulation of the indirect biochemical damage. Thus the micro-damage mechanism of the contaminative electron to the skin cell can be detected at a certain extent by Monte Carlo physical simulation. This damage model of the low energy electron to DNA and these simulated results could be used to evaluate the damage effect of the low energy contaminative electron to the skin cells in the external radiotherapy. Strategic Priority Research Program of the Chinese Academy of Sciences (XDA03040000), Fundamental Research Funds for the Central Universities (2012HGXJ0057,2013HGXJ0193), Seed Foundation of Hefei University of Technology (2012HGZY0007) and Hefei University of Technology undergraduate innovative experiment project(2012CXCY431)

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Global linear gyrokinetic simulation of energetic particle-driven instabilities in the LHD stellarator

Energetic particles are inherent to toroidal fusion systems and can drive instabilities in the Alfvén frequency range, leading to decreased heating efficiency, high heat fluxes on plasma-facing components, and decreased ignition margin. The applicability of global gyrokinetic simulation methods to macroscopic instabilities has now been demonstrated and it is natural to extend these methods to 3D configurations such as stellarators, tokamaks with 3D coils and reversed field pinch helical states. This has been achieved by coupling the GTC global gyrokinetic PIC model to the VMEC equilibrium model, including 3D effects in the field solvers and particle push. Here, this paper demonstrates the application of this new capability to the linearized analysis of Alfvénic instabilities in the LHD stellarator. For normal shear iota profiles, toroidal Alfvén instabilities in the n = 1 and 2 toroidal mode families are unstable with frequencies in the 75 to 110 kHz range. Also, an LHD case with non-monotonic shear is considered, indicating reductions in growth rate for the same energetic particle drive. Finally, since 3D magnetic fields will be present to some extent in all fusion devices, the extension of gyrokinetic models to 3D configurations is an important step for the simulation of future fusion systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Fluctuating hydrodynamics of multicomponent membranes with embedded proteins

A simulation method for the dynamics of inhomogeneous lipid bilayer membranes is presented. The membrane is treated using stochastic Saffman-Delbrück hydrodynamics, coupled to a phase-field description of lipid composition and discrete membrane proteins. Multiple applications are considered to validate and parameterize the model. The dynamics of membrane composition fluctuations above the critical point and phase separation dynamics below the critical point are studied in some detail, including the effects of adding proteins to the mixture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Multicanonical sampling of the space of states of ℋ(2, n)-vector models

Problems of temperature behavior of specific heat are solved by the entropy simulation method for Ising models on a simple square lattice and a square spin ice (SSI) lattice with nearest neighbor interaction, models of hexagonal lattices with short-range (SR) dipole interaction, as well as with long-range (LR) dipole interaction and free boundary conditions, and models of spin quasilattices with finite interaction radius. It is established that systems of a finite number of Ising spins with LR dipole interaction can have unusual thermodynamic properties characterized by several specific-heat peaks in the absence of an external magnetic field. For a parallel multicanonical sampling method, optimal schemes are found empirically for partitioning the space of states into energy bands for Ising and SSI models, methods of concatenation and renormalization of histograms are discussed, and a flatness criterion of histograms is proposed. It is established that there is no phase transition in a model with nearest neighbor interaction on a hexagonal lattice, while the temperature behavior of specific heat exhibits singularity in the same model, in case of LR interaction. A spin quasilattice is found that exhibits a nonzero value of residual entropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Demonstration of achromatic cold-neutron microscope utilizing axisymmetric focusing mirrors

An achromatic cold-neutron microscope with magnification 4 is demonstrated. The image-forming optics is composed of nested coaxial mirrors of full figures of revolution, so-called Wolter optics. The spatial resolution, field of view, and depth of focus are measured and found consistent with ray-tracing simulations. Methods of increasing the resolution and magnification are discussed, as well as the scientific case for the neutron microscope. In contrast to traditional pinhole-camera neutron imaging, the resolution of the microscope is determined by the mirrors rather than by the collimation of the beam, leading to possible dramatic improvements in the signal rate and resolution.

43 PARTICLE ACCELERATORS↗

DOE OSTI2013

Optical photon transport in powdered-phosphor scintillators. Part II. Calculation of single-scattering transport parameters

Purpose: Monte Carlo methods based on the Boltzmann transport equation (BTE) have previously been used to model light transport in powdered-phosphor scintillator screens. Physically motivated guesses or, alternatively, the complexities of Mie theory have been used by some authors to provide the necessary inputs of transport parameters. The purpose of Part II of this work is to: (i) validate predictions of modulation transform function (MTF) using the BTE and calculated values of transport parameters, against experimental data published for two Gd{sub 2}O{sub 2}S:Tb screens; (ii) investigate the impact of size-distribution and emission spectrum on Mie predictions of transport parameters; (iii) suggest simpler and novel geometrical optics-based models for these parameters and compare to the predictions of Mie theory. A computer code package called phsphr is made available that allows the MTF predictions for the screens modeled to be reproduced and novel screens to be simulated. Methods: The transport parameters of interest are the scattering efficiency (Q{sub sct}), absorption efficiency (Q{sub abs}), and the scatter anisotropy (g). Calculations of these parameters are made using the analytic method of Mie theory, for spherical grains of radii 0.1-5.0 {mu}m. The sensitivity of the transport parameters to emission wavelength is investigated using an emission spectrum representative of that of Gd{sub 2}O{sub 2}S:Tb. The impact of a grain-size distribution in the screen on the parameters is investigated using a Gaussian size-distribution ({sigma}= 1%, 5%, or 10% of mean radius). Two simple and novel alternative models to Mie theory are suggested: a geometrical optics and diffraction model (GODM) and an extension of this (GODM+). Comparisons to measured MTF are made for two commercial screens: Lanex Fast Back and Lanex Fast Front (Eastman Kodak Company, Inc.). Results: The Mie theory predictions of transport parameters were shown to be highly sensitive to both grain size and emission wavelength. For a phosphor screen structure with a distribution in grain sizes and a spectrum of emission, only the average trend of Mie theory is likely to be important. This average behavior is well predicted by the more sophisticated of the geometrical optics models (GODM+) and in approximate agreement for the simplest (GODM). The root-mean-square differences obtained between predicted MTF and experimental measurements, using all three models (GODM, GODM+, Mie), were within 0.03 for both Lanex screens in all cases. This is excellent agreement in view of the uncertainties in screen composition and optical properties. Conclusions: If Mie theory is used for calculating transport parameters for light scattering and absorption in powdered-phosphor screens, care should be taken to average out the fine-structure in the parameter predictions. However, for visible emission wavelengths ({lambda} < 1.0 {mu}m) and grain radii (a > 0.5 {mu}m), geometrical optics models for transport parameters are an alternative to Mie theory. These geometrical optics models are simpler and lead to no substantial loss in accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Neural network for 3D inertial confinement fusion shell reconstruction from single radiographs

In inertial confinement fusion (ICF), x-ray radiography is a critical diagnostic for measuring implosion dynamics, which contain rich three-dimensional (3D) information. Traditional methods for reconstructing 3D volumes from 2D radiographs, such as filtered backprojection, require radiographs from at least two different angles or lines of sight (LOS). In ICF experiments, the space for diagnostics is limited, and cameras that can operate on fast timescales are expensive to implement, limiting the number of projections that can be acquired. To improve the imaging quality as a result of this limitation, convolutional neural networks (CNNs) have recently been shown to be capable of producing 3D models from visible light images or medical x-ray images rendered by volumetric computed tomography. Here, we propose a CNN to reconstruct 3D ICF spherical shells from single radiographs. We also examine the sensitivity of the 3D reconstruction to different illumination models using preprocessing techniques such as pseudo-flatfielding. To resolve the issue of the lack of 3D supervision, we show that training the CNN utilizing synthetic radiographs produced by known simulation methods allows for reconstruction of experimental data as long as the experimental data are similar to the synthetic data. We also show that the CNN allows for 3D reconstruction of shells that possess low mode asymmetries. Further comparisons of the 3D reconstructions with direct multiple LOS measurements are justified.

3D Reconstruction↗

DOE OSTI2018

Diffusion Paths for Interstitial Impurities in Different Polymorphic Modifications of Niobium Silicide Nb{sub 5}Si{sub 3}

Structural models of the α, β, and γ modifications of Nb{sub 5}Si{sub 3} silicides, which are used as a reinforcing phase in composites obtained in situ based on the Nb‒Si system, have been constructed by computer simulation methods. A geometric analysis of unit cells is performed using the H-poisk program to estimate the voids existing in the structures. The results of measuring the number of voids and their sizes are reported. A conclusion about possible diffusion paths of interstitial boron, carbon, nitrogen and oxygen atoms is drawn based on the calculation results, and the solubility of these impurities in the structure of each Nb{sub 5}Si{sub 3} modification is estimated.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Multi-metastable states induced by the optical pump-probe process in terahertz quantum cascade lasers

The optical pump-probe process in terahertz quantum cascade lasers is studied theoretically by using the open system simulation method. The emitter injection is considered and the charge neutrality in the active region is broken. We find that nonequilibrium oscillations may appear in the recovery processes. In particular, the formation of different equilibrium values of the population change after the periodic pulse pumping is observed clearly. Here, the phenomenon of multi-metastable states stems from the electron regulation by the emitter injection. Finally, we discuss the important impacts of the equilibrium stabilization time and obtain an in-depth understanding of the emitter injection.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Effect of recovery time of nonlinear absorber saturated losses on the soliton pulse structure in a fibre laser with different cavity lengths

Using numerical simulation methods, we have calculated the dependences of the pulse profile and spectrum of a ring fibre laser in the region of anomalous group velocity dispersion on the length of the laser cavity and the recovery time of the nonlinear absorber saturated losses. It is found that with increasing cavity length the laser pulse acquires a pedestal, the positions of its edges corresponding to the frequencies of the Kelly sidebands. It is shown that the finiteness of the recovery time of the saturable absorber leads to an asymmetry in the profile and spectrum of the laser pulse. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗