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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Ocean Energy Sandia TEAMER WEC Simulation Results

Computational fluid simulations for wave energy converters and supporting materials from Ocean Energy's WEC Buoy TEAMER project in collaboration with Sandia National Laboratories. Each file includes images and video of simulation along with the simulation files for the case. The videos and images include air and water simulations of the buoy in 2D and 3D views. Data spreadsheets of the simulation outputs are also included in the files. The data are represented as different cases in which the wave height(Hs) and peak period(Tp) were different.

16 TIDAL AND WAVE POWER↗
DOE OSTI2015

A numerically efficient damping model for acoustic resonances in microfluidic cavities

Bulk acoustic wave devices are typically operated in a resonant state to achieve enhanced acoustic amplitudes and high acoustofluidic forces for the manipulation of microparticles. Among other loss mechanisms related to the structural parts of acoustofluidic devices, damping in the fluidic cavity is a crucial factor that limits the attainable acoustic amplitudes. In the analytical part of this study, we quantify all relevant loss mechanisms related to the fluid inside acoustofluidic micro-devices. Subsequently, a numerical analysis of the time-harmonic visco-acoustic and thermo-visco-acoustic equations is carried out to verify the analytical results for 2D and 3D examples. The damping results are fitted into the framework of classical linear acoustics to set up a numerically efficient device model. For this purpose, all damping effects are combined into an acoustofluidic loss factor. Since some components of the acoustofluidic loss factor depend on the acoustic mode shape in the fluid cavity, we propose a two-step simulation procedure. In the first step, the loss factors are deduced from the simulated mode shape. Subsequently, a second simulation is invoked, taking all losses into account. Owing to its computational efficiency, the presented numerical device model is of great relevance for the simulation of acoustofluidic particle manipulation by means of acoustic radiation forces or acoustic streaming. For the first time, accurate 3D simulations of realistic micro-devices for the quantitative prediction of pressure amplitudes and the related acoustofluidic forces become feasible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Effect of Confinement of SIA Cluster Diffusion by Impurities on Radiation Defect Accumulation due to 14MeV neutrons in Tungsten

Impurities acting as traps, reduce the self-interstitial atom (SIA) cluster mobility, thereby increasing recombination and in turn enhancing radiation-resistance of polycrystalline materials. However, at elevated temperatures, depending on SIA-trap (impurity) binding energy, SIA clusters may trap and detrap (detach) numerous times. In tungsten, SIA clusters of all sizes glide one-dimensionally (1D) along their Burgers vector direction. Hence, detrapped SIAs would retrace their path, confining their 1D-glide between traps. However, small SIA clusters can change the direction of their 1D-glide by overcoming a rotation barrier. In addition, impurities or solutes are known to reduce this barrier. A lower rotation barrier can result in detrapped SIA clusters that diffuse in a random 1D direction, effectively leading to 3D (net-3D) diffusion. Here we investigate the effect of two cases of SIA diffusion, namely confined-1D diffusion and net-3D diffusion, on the damage accumulation in polycrystalline tungsten under 14 MeV neutron irradiation using the object kinetic Monte Carlo method. Simulations were performed using cascade debris obtained from molecular dynamics simulations with primary knock-on atom (PKA) energies corresponding to 14 MeV neutrons. In the simulations with net-3D diffusion, SIA clusters of all sizes diffuse in a random 1D direction after the clusters detrap. While for the confined 1D diffusion case, SIA clusters larger than size 5 retain their original direction of 1D-glide. In both types of simulations, trapped vacancies are assumed to be permanently immobilized. Unexpectedly, the damage accumulation was lower with confined 1D diffusion than that with net-3D. We present a systematic comparison of the influence of the two cases of SIA diffusion on the radiation damage accumulation as a function of dose rate, detrapping barrier, and impurity concentration at 1025 K.

Accumulation and recovery of lattice damage, tungs↗
DOE OSTI2015

Hydrogen adsorption and desorption with 3D silicon nanotube-network and film-network structures: Monte Carlo simulations

Hydrogen is clean, sustainable, and renewable, thus is viewed as promising energy carrier. However, its industrial utilization is greatly hampered by the lack of effective hydrogen storage and release method. Carbon nanotubes (CNTs) were viewed as one of the potential hydrogen containers, but it has been proved that pure CNTs cannot attain the desired target capacity of hydrogen storage. In this paper, we present a numerical study on the material-driven and structure-driven hydrogen adsorption of 3D silicon networks and propose a deformation-driven hydrogen desorption approach based on molecular simulations. Two types of 3D nanostructures, silicon nanotube-network (Si-NN) and silicon film-network (Si-FN), are first investigated in terms of hydrogen adsorption and desorption capacity with grand canonical Monte Carlo simulations. It is revealed that the hydrogen storage capacity is determined by the lithium doping ratio and geometrical parameters, and the maximum hydrogen uptake can be achieved by a 3D nanostructure with optimal configuration and doping ratio obtained through design optimization technique. For hydrogen desorption, a mechanical-deformation-driven-hydrogen-release approach is proposed. Compared with temperature/pressure change-induced hydrogen desorption method, the proposed approach is so effective that nearly complete hydrogen desorption can be achieved by Si-FN nanostructures under sufficient compression but without structural failure observed. The approach is also reversible since the mechanical deformation in Si-FN nanostructures can be elastically recovered, which suggests a good reusability. This study may shed light on the mechanism of hydrogen adsorption and desorption and thus provide useful guidance toward engineering design of microstructural hydrogen (or other gas) adsorption materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

3D electrostatic gyrokinetic electron and fully kinetic ion simulation of lower-hybrid drift instability of Harris current sheet

The eigenmode stability properties of three-dimensional lower-hybrid-drift-instabilities (LHDI) in a Harris current sheet with a small but finite guide magnetic field have been systematically studied by employing the gyrokinetic electron and fully kinetic ion (GeFi) particle-in-cell (PIC) simulation model with a realistic ion-to-electron mass ratio m i /m e . In contrast to the fully kinetic PIC simulation scheme, the fast electron cyclotron motion and plasma oscillations are systematically removed in the GeFi model, and hence one can employ the realistic m i /m e . The GeFi simulations are benchmarked against and show excellent agreement with both the fully kinetic PIC simulation and the analytical eigenmode theory. Our studies indicate that, for small wavenumbers, ky, along the current direction, the most unstable eigenmodes are peaked at the location where $\vec{k}$• $\vec{B}$ =0, consistent with previous analytical and simulation studies. Here, $\vec{B}$ is the equilibrium magnetic field and $\vec{k}$ is the wavevector perpendicular to the nonuniformity direction. As ky increases, however, the most unstable eigenmodes are found to be peaked at $\vec{k}$ •$\vec{B}$ ≠0. Additionally, the simulation results indicate that varying m i /m e , the current sheet width, and the guide magnetic field can affect the stability of LHDI. Simulations with the varying mass ratio confirm the lower hybrid frequency and wave number scalings.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

The discrete-continuum connection in dislocation dynamics: I. Time coarse graining of cross slip

A recent continuum dislocation dynamics formalism (Xia and El-Azab 2015 Model. Simul. Mater. Sci. Eng. 23 055009) has been enriched by incorporating an improved cross slip model. 3D discrete dislocation dynamics simulations were used to collect cross slip rate data in the form of time series that were analysed to estimate the correlation time for cross slip, which was subsequently used as a time scale for local window averaging of the collected cross slip rate data. This time averaging filters out the cross slip rate fluctuations over time intervals less than the correlation time, thus resulting in relatively smoother time series for the cross slip rates. The coarse grained series were further cast in the form of smooth trends with superposed fluctuations and implemented in continuum dislocation dynamics simulations using a Monte Carlo scheme. Here, this approach resulted in a significant improvement of the predicted stress–strain response and a more realistic dislocation cell structure evolution. The similitude law for the average cell size evolution with inverse of stress, however, remains unaffected by the cross slip rates used in continuum dislocation dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Formation of Magnetically Truncated Accretion Disks in 3D Radiation-transport Two-temperature GRMHD Simulations

Multiwavelength observations suggest that the accretion disk in the hard and intermediate states of X-ray binaries (XRBs) and active galactic nucleus transitions from a cold, thin disk at large distances into a hot, thick flow close to the black hole (BH). However, the formation, structure, and dynamics of such truncated disks are poorly constrained due to the complexity of the thermodynamic, magnetic, and radiative processes involved. We present the first radiation-transport two-temperature general relativistic magnetohydrodynamic (GRMHD) simulations of truncated disks radiating at ~35% of the Eddington luminosity with and without large-scale poloidal magnetic flux. We demonstrate that when a geometrically thin accretion disk is threaded by large-scale net poloidal magnetic flux, it self-consistently transitions at small radii into a two-phase medium of cold gas clumps floating through a hot, magnetically dominated corona. This transition occurs at a well-defined truncation radius determined by the distance out to which the disk is saturated with magnetic flux. The average ion and electron temperatures in the semiopaque corona reach, respectively, $T_i$ ≳ 10 10 K and $T_e$ ≳ 5 × 10 8 K. The system produces radiation, powerful collimated jets, and broader winds at the total energy efficiency exceeding 90%, the highest ever energy extraction efficiency from a spinning BH by a radiatively efficient flow in a GRMHD simulation. This is consistent with jetted ejections observed during XRB outbursts. The two-phase medium may naturally lead to broadened iron line emission observed in the hard state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Modeled sensitivity of multi-MA accelerator performance to electrode contaminant inventory

Significant particle-in-cell code development has enabled simulations of power flow in multi-MA accelerators to include the desorption of surface contaminants, their ionization into surface plasmas, and the impact of these plasmas on efficiency. The simulations base desorption on an Arrhenius equation, whose most significant unknown is the surface contaminant inventory. The sensitivity of power-flow simulations to this inventory is studied here using Sandia National Laboratories' Z accelerator with a 7-nH MagLIF load [Phys. Plasmas 17, 056303 (2010)]. Simulations are conducted in 3D cylindrical coordinates for the current-adder, or “convolute,” region of Z and in 2D for the final feed only. Simulated contaminant inventories are varied from 1 to 32 monolayers (MLs) in 2D, and 2 to 4 ML in 3D. The results reveal sensitivities to the local ratio of E/B⁠. The high B-field, low E-field region near the short-circuit load is insensitive to the contaminant inventory, where assumed values of 4–32 ML change the load current by ≤ 2%, and agree with experiment to within 2% at peak current. A 1-ML value is the outlier, increasing the load current by 5%, but still within measurement uncertainty. In contrast, the relatively higher E-field, lower B-field convolute region has slower contaminant desorption and higher-magnitude E-field penetration of the surface plasmas. The current loss in the convolute region does increase with contaminant inventory. The loss assuming 4 ML is 12% larger than for 2 ML, with 4 ML being the better match to experiment.

Arrhenius equation↗
DOE OSTI2015

A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time

A new 3D implementation of a hybrid model based on the analogy with two-phase hydrodynamics has been developed for the simulation of liquids at microscale. The idea of the method is to smoothly combine the atomistic description in the molecular dynamics zone with the Landau-Lifshitz fluctuating hydrodynamics representation in the rest of the system in the framework of macroscopic conservation laws through the use of a single “zoom-in” user-defined function s that has the meaning of a partial concentration in the two-phase analogy model. In comparison with our previous works, the implementation has been extended to full 3D simulations for a range of atomistic models in GROMACS from argon to water in equilibrium conditions with a constant or a spatially variable function s. Preliminary results of simulating the diffusion of a small peptide in water are also reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

Residual Stresses Induced due to Curing of the Bulk Matrix in a Simplified Three-Dimensional (3D) Woven Repeating Unit Cell

It has been observed that 3D woven materials are highly susceptible to processes induced defects including tow misalignment, intratow and intertow cracking and/or voids. Adequate process modeling of 3D woven Polymer Matrix Composites (PMCs) is necessary to predict and estimate the effects of the manufacturing process on these defects. A preliminary step towards this is achieved with the commercial Finite Element Analysis (FEA) tool Abaqus complemented with written user subroutines to account for the effect of shrinkage and thermoelastic properties evolution as a function of the degree of cure of the bulk matrix phase in a 3D woven composite repeating unit cell (RUC). As a pathfinder, the process modeling framework is demonstrated on a simplified 3D woven RUC of an AS4/RIMR 135 system. Curing simulations are performed on the 3D woven RUC to observe the processing induced residual stresses. The results of the analysis show that high stress concentrations, present within the 3D intertow matrix bordering the binder tow, coincide with X-Ray computed tomography (X-Ray-CT) scan data depicting cracking in the same location

3D Woven↗
DOE OSTI2016

General-relativistic three-dimensional multi-group neutrino radiation-hydrodynamics simulations of core-collapse supernovae

We report on a set of long-term general-relativistic three-dimensional (3D) multi-group (energy-dependent) neutrino radiation-hydrodynamics simulations of core-collapse supernovae. We employ a full 3D two-moment scheme with the local M1 closure, three neutrino species, and 12 energy groups per species. With this, we follow the post-core-bounce evolution of the core of a nonrotating 27-M{sub ⊙} progenitor in full unconstrained 3D and in octant symmetry for ≳380 ms. We find the development of an asymmetric runaway explosion in our unconstrained simulation. We test the resolution dependence of our results and, in agreement with previous work, find that low resolution artificially aids explosion and leads to an earlier runaway expansion of the shock. At low resolution, the octant and full 3D dynamics are qualitatively very similar, but at high resolution, only the full 3D simulation exhibits the onset of explosion.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2002

Comparisons of Kinematics and Dynamics Simulation Software Tools

Kinematic and dynamic analyses for moving bodies are essential to system engineers and designers in the process of design and validations. 3D visualization and motion simulation plus finite element analysis (FEA) give engineers a better way to present ideas and results. Marshall Space Flight Center (MSFC) system engineering researchers are currently using IGRIP from DELMIA Inc. as a kinematic simulation tool for discrete bodies motion simulations. Although IGRIP is an excellent tool for kinematic simulation with some dynamic analysis capabilities in robotic control, explorations of other alternatives with more powerful dynamic analysis and FEA capabilities are necessary. Kinematics analysis will only examine the displacement, velocity, and acceleration of the mechanism without considering effects from masses of components. With dynamic analysis and FEA, effects such as the forces or torques at the joint due to mass and inertia of components can be identified. With keen market competition, ALGOR Mechanical Event Simulation (MES), MSC visualNastran 4D, Unigraphics Motion+, and Pro/MECHANICA were chosen for explorations. In this study, comparisons between software tools were presented in terms of following categories: graphical user interface (GUI), import capability, tutorial availability, ease of use, kinematic simulation capability, dynamic simulation capability, FEA capability, graphical output, technical support, and cost. Propulsion Test Article (PTA) with Fastrac engine model exported from IGRIP and an office chair mechanism were used as examples for simulations.

Yeu-Sheng Paul Shiue↗
NASA NTRSDate not supplied

Progressive Failure Analysis of 3D Woven Composites via Multiscale Recursive Micromechanics

Multiscale progressive failure simulations have been performed for a 3D woven composite considering six length scales, spanning from the woven composite repeating unit cell to the matrix material containing voids. The Multiscale Recursive Micromechanics approach, which enables micromechanics models to call other micromechanics models (or themselves recursively) to consider finer and finer length scales, has been employed. The multiscale model uses both the generalized method of cells and Mori-Tanaka micromechanics theories and considers failure and damage at the lowest length scale. A simple subvolume elimination damage model, as well as the crack band model, are employed for the matrix and their predicted composite responses compared with and without a preexisting binder tow disbond. Results are also compared with experimental data for an AS4 carbon fiber/RTM6 epoxy matrix 3D orthogonal woven PMC, with good agreement in terms of global stiffness and global failure stress.

3D woven↗
DOE OSTI2024

Sound propagation in realistic interactive 3D scenes with parameterized sources using deep neural operators

We address the challenge of acoustic simulations in three-dimensional (3D) virtual rooms with parametric source positions, which have applications in virtual/augmented reality, game audio, and spatial computing. The wave equation can fully describe wave phenomena such as diffraction and interference. However, conventional numerical discretization methods are computationally expensive when simulating hundreds of source and receiver positions, making simulations with parametric source positions impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with parametric source positions, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 to 0.10 Pa. Notably, our method signifies a paradigm shift as—to our knowledge—no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗