Search NASA⌕ Search

SEARCH · Search NASA

Results for “phase field simulation”

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.

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

At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Investigation of turbulent inflow specification in Euler–Lagrange simulations of mid-field spray

The process of atomization of a liquid jet by a parallel high-speed gas stream results in a spray, whose downstream development is of considerable interest to several applications. The round jet spray can be spatially divided into (i) a near-field (near-nozzle) region of liquid atomization and (ii) a downstream mid-field region of fully-dispersed droplets. In order to accurately model mid-field droplet dispersion, this work aims at developing a rigorous and robust injection model for Euler–Lagrange spray simulations. Results from experiments are used to obtain the relevant droplet number density, size distribution, and mean and standard deviation velocity distributions of the injection model, systematically in a step-by-step process. Two-phase large eddy simulations are performed by stochastically generating the Lagrangian droplets at the inlet of the mid-field region. Number flux, diameter distribution, mean velocity, and other time-averaged statistics at several downstream locations are shown to agree well with the corresponding experimental data.

42 ENGINEERING↗
DOE OSTI2021

On Stochastic Heating and Its Phase-space Signatures in Low-beta Kinetic Turbulence

We revisit the theory of stochastic heating of ions and investigate its phase-space signatures in kinetic turbulence of relevance to low- β portions of the solar wind. In particular, we retain a full scale-dependent approach in our treatment, and we explicitly consider the case in which electric-field fluctuations can be described by a generalized Ohm's law that includes Hall and thermoelectric effects. These two electric-field terms provide the dominant contributions to stochastic ion heating when the ion-Larmor scale is much smaller than the ion skin depth, ρ i << d i , which is the case at β << 1. Employing well-known spectral scaling laws for Alfvén-wave and kinetic-Alfvén-wave turbulent fluctuations, we obtain scaling relations characterizing the field-perpendicular particle-energization rate and energy diffusion coefficient associated with stochastic heating in these two regimes. Phase-space signatures of ion heating are then investigated using three-dimensional hybrid-kinetic simulations of continuously driven Alfvénic turbulence at low β (namely, β i = β e = 0.3 and β i = β e = 1/9). In these simulations, energization of ions parallel to the magnetic field is subdominant compared to its perpendicular counterpart ( Q ∥,i << Q ⊥,i ), and the fraction of turbulent energy that goes into ion heating is ≈75% at β i = 0.3 and ≈40% at β i ≃ 0.1. The phase-space signatures of ion energization are consistent with Landau-resonant collisionless damping and a ( β -dependent) combination of ion-cyclotron and stochastic heating. We demonstrate good agreement between our scale-dependent theory and various signatures associated with the stochastic portion of the heating. We discuss briefly the effect of intermittency on stochastic heating and the implications of our work for the interpretation of stochastic heating in solar-wind spacecraft data.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1996

Ring Current Development During Storm Main Phase

The development of the ring current ions in the inner magnetosphere during the main phase of a magnetic storm is studied. The temporal and spatial evolution of the ion phase space densities in a dipole field are calculated using a three dimensional ring current model, considering charge exchange and Coulomb losses along drift paths. The simulation starts with a quiet time distribution. The model is tested by comparing calculated ion fluxes with Active Magnetospheric Particle Tracer Explorers/CCE measurement during the storm main phase on May 2, 1986. Most of the calculated omnidirectional fluxes are in good agreement with the data except on the dayside inner edge (L less than 2.5) of the ring current, where the ion fluxes are underestimated. The model also reproduces the measured pitch angle distributions of ions with energies below 10 keV. At higher energy, an additional diffusion in pitch angle is necessary in order to fit the data. The role of the induced electric field on the ring current dynamics is also examined by simulating a series of substorm activities represented by stretching and collapsing the magnetic field lines. In response to the impulsively changing fields, the calculated ion energy content fluctuates about a mean value that grows steadily with the enhanced quiescent field.

Fok, Mei-Ching↗
NASA NTRS1995

A comparison of two algorithms for simulating collisionless systems

Two completely different simulation algorithms are compared by applying them to the same stellar dynamical problems: one is a self-consistent field (SCF) method for solving Poisson's equation and the other is a phase-space method for integrating the collisionless Boltzmann equation. We consider simulations of spherical stellar systems which are initially far from equilibrium and relax to their final states by gravitational collapse. The initial conditions consist of either uniform-density spheres or nonequilibrium models having Plummer density profiles, in which velocity dispersions are assigned according to given virial ratios. If a few tens of radial expansion terms with hundreds of thousands of particles are used in the SCF code, excellent agreement is found between the results it generates and those obtained with the phase-space solver, provided that a sufficiently large number of grid cells are employed with the latter. These findings imply that for simulating collisionless systmes over many dynamical times, the SCF approach based on sampling phase space is competitive with the approach treating phase space as a continuous fluid. The results of our tests make it possible to estimate the number of particles and basis functions required in situations like those modeled. Limitations of the SCF method and the choice of an optimal set of basis functions are also discussed.

Hozumi, Shunsuke↗
DOE OSTI2021

CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field

Explicit treatment of electronic polarizability in empirical force fields (FFs) represents an extension over a traditional additive or pairwise FF and provides a more realistic model of the variations in electronic structure in condensed phase, macromolecular simulations. To facilitate utilization of the polarizable FF based on the classical Drude oscillator model, Drude Prepper has been developed in CHARMM-GUI. Drude Prepper ingests additive CHARMM protein structures file (PSF) and pre-equilibrated coordinates in CHARMM, PDB, or NAMD format, from which the molecular components of the system are identified. These include all residues and patches connecting those residues along with water, ions, and other solute molecules. This information is then used to construct the Drude FF-based PSF using molecular generation capabilities in CHARMM, followed by minimization and equilibration. In addition, inputs are generated for molecular dynamics (MD) simulations using CHARMM, GROMACS, NAMD, and OpenMM. Validation of the Drude Prepper protocol and inputs is performed through conversion and MD simulations of various heterogeneous systems that include proteins, nucleic acids, lipids, polysaccharides, and atomic ions using the aforementioned simulation packages. Stable simulations are obtained in all studied systems, including 5 μs simulation of ubiquitin, verifying the integrity of the generated Drude PSFs. Additionally, the ability of the Drude FF to model variations in electronic structure is shown through dipole moment analysis in selected systems. Finally, the capabilities and availability of Drude Prepper in CHARMM-GUI is anticipated to greatly facilitate the application of the Drude FF to a range of condensed phase, macromolecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

STARDUST - A simulation experiment of cosmic dust analogues production in microgravity conditions

The condensation of solid materials from the vapor phase is important in several scientific fields such as chemical vapor deposition, air pollution and the formation of refractory cosmic dust around stars. Conventional studies of refractory grain formation, using high temperature furnace and shock tube techniques, are restricted to short time scales and suffer from buoyancy induced convection that limit their accuracy. In order to simulate more accurately the condensation of refractory grains near stars and to investigate the advantages of performing condensation studies in microgravity conditions, an experimental investigation was undertaken. This work reports the experimental equipment currently used. The results from the first flight series and particle aggregation modelling efforts are presented briefly.

Ferguson, Frank T.↗
DOE OSTI2023

An Implicit Approach to Phase Field Modeling of Solidification for Additively Manufactured Alloys [Slides]

We are leveraging modern algorithms and computational science to provide a route to predictive simulation of microstructure evolution on emerging exascale architectures. We are utilizing the fastest supercomputers in the world for modeling and simulation of microstructure evolution for generation of data under AM conditions. Solidification conditions in AM can be tailored for the reliable design of materials to specific performance requirements. Developing computational tools to further characterize alloys and correlate the processing-structure-properties-performance (PSPP) relationship.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Flux effects in precipitation under irradiation simulation of Fe-Cr alloys

Radiation-enhanced precipitation of Cr-rich α’ in irradiated Fe-Cr alloys, which results in hardening and embrittlement, depends on the irradiating particle and the displacement per atom (dpa) rate. Here, we utilize a Cahn-Hilliard phase-field based approach, that includes simple models for nucleation, irradiating particle and rate dependent radiation-enhanced diffusion and cascade mixing to simulate α’ evolution under neutrons, heavy ions, and electron irradiations. Different irradiating particles manifest very different cascade mixing efficiencies. The model was calibrated using neutron data. For cascade inducing neutron/heavy-ion dpa rates at 300 °C between 10-8 and 10-6 dpa/s the model predicts approximately constant number density, decreasing radius, decreasing α’ Cr composition, and lower α’ volume fraction. The model then predicts a dramatic transition to no α’ formation above approximately 10-5 dpa/s, while electron irradiation, with weak mixing, had little effect at dpa rates up to 10-3 dpa/s. These model predictions are consistent with experiments. We explain the results in terms of the flux dependence of the radiation enhanced diffusion, cascade mixing, and their ratio, which all vary significantly in relevant flux ranges for neutron and cascade inducing ion irradiations. These results show that both cascade mixing and radiation enhanced diffusion must be accounted for when attempting to emulate neutron-irradiation effects using accelerated ion irradiations.

Ke, Jia-Hong↗
DOE OSTI2022

Neural Phase Simulation

The Neural Phase Simulation (NPS) is a package of codes for simulating microstructure evolution and accelerated molecular dynamics with deep neural-networks based surrogate models. NPS is designed to offer quantitatively accurate and computationally efficient simulation capabilities by leveraging modern machine-learning techniques. The primary intended use cases of NPS are training neural network surrogate models, though performing simulations on a single node is also supported. The NPS surrogate models can be trained from ground truth simulation methods, which are supposed to be accurate but expensive, such as molecular dynamics, phase field methods, kinetic Monte Carlo and discrete dislocation dynamics.

Zhou, Fei↗
NASA NTRS1978

Prototype solar-heating system-engineering analysis

Space and domestic-water solar-heating prototype was tested in three phases: simulated energy function, winter normal operation, summer normal operation. Prototype was judged suitable for field installation.

Source record↗
NASA NTRS1985

The polar ionosphere as a source of the storm time ring current

The transport of ions from the polar ionosphere to the inner magnetosphere during storm time conditions has been computed using a Monte Carlo diffusion code. The effect of the electrostatic turbulence assumed to be present during the substorm expansion phase was simulated by a process that accelerated the ions stochastically perpendicular to the magnetic field with a diffusion coefficient proportional to the rate of energization of the ions by the induced electric field. This diffusion process was continued as the ions were convected from the plasma sheet boundary layer to the double-spiral injection boundary. Inward of the injection boundary the ions were convected adiabatically. By using as input an O(+) flux of 2.8 x 10 to the 8th per sq cm per s (w greater than 10 eV) and an H(+) flux of 5.5 x 10 to the 8th per sq cm per s (w greater than .63 eV) the computed distribution functions of the ions in the ring current were found to be in good agreement, over a wide range in L (4-8), with measurements made with the ISEE 1 satellite during a storm. This O(+) flux and a large part of the H(+) flux appear to be consistent with the DE-1 and DE-2 satellite measurements of the polar ionospheric outflow during disturbed times.

Cladis, J. B.↗
NASA NTRS1994

Energy transport and dynamics

We report findings concerning energy transport and dynamics in flares during the impulsive and gradual phases based on new ground-based and space observations (notably from Yohkoh). A preheating sometimes occurs during the impulsive phase. Ca XIX line shifts are confirmed to be good tracers of bulk plasma motions, although strong blue shifts are not as frequent as previously claimed. They often appear correlated with hard X-rays but, for some events, the concept that electron beams provide the whole energy input to the thermal component seems not to apply. Theory now yields: new diagnostics of low-energy proton and electric beams; accurate hydrodynamical modeling of pulse beam heating of the atmosphere; possible diagnostics of microflares (based on X-ray line ratio or on loop variability); and simulated images of chromospheric evaporation fronts. For the gradual phase, the continual reorganization of magnetic field lines over active regions determines where and when magnetic reconnection, the mechanism favored for energy release, will occur. Spatial and temporal fragmentation of the energy release, observed at different wavelengths, is considered to be a factor as well in energy transport and plasma dynamics.

Schmieder, Brigitte↗
NASA NTRS1997

Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

Jaffe, Richard↗
NASA NTRS2016

Compressible 2D Flow Field Interaction of Two Contra-Rotating Blades

The blades of coaxial, contra-rotating rotor systems cross each other in close proximity and at high relative speeds. This crossing event is a potential source of noise and severe blade loads. Effects of compressibility can aggravate the interaction and significantly alter the pressure field signature and phase relationships. A 2-D analysis of this phenomenon is performed by simulating two airfoils passing each other at specified speeds and vertical separation distances. Several test cases spanning a relevant range of Reynolds numbers, angles of attack, and relative Mach number are considered. The Mach number is varied to simulate the radial variation of velocity from the root to tip of a rotor blade to capture the pressure signature, lift, and drag of the airfoils. The velocity and pressure distributions on the airfoils, and in the space between the airfoils are computed before, at, and after airfoil crossing. The variations of lift and drag coefficients through the interaction are captured. The upper airfoil experiences an increase in lift followed by a very sharp drop in lift during the interaction. When relative Mach numbers are transonic, the region of interaction is greatly extended, with shock interactions occurring. The results show the complex nature of the aerodynamic and fluid dynamic impulses generated by blade-blade interactions, with implications to aeroelastic loads and aeroacoustic sources.

Barbely, Natasha L.↗
DOE OSTI2025

3D interface size effects on slip transfer in Ti/Nb nanolaminates

Two-phase nanolaminates are well-renowned for achieving extraordinarily high strengths but at the sacrifice of reduced toughness and strain to failure. Recently ”thick” interfaces, or so called 3D interfaces, in Cu/Nb nanolaminates were experimentally shown to improve both of these mechanical properties. Here, in this work, we study the effect of 3D interfaces in the hexagonal close packed (HCP)/body centered cubic (BCC) Ti/Nb nanolaminate system. Nanoindentation hardness testing suggests increased strength with the introduction of a 3D Ti–Nb interface and a positive size effect with increases in 3D interface thickness from 5 nm to 20 nm. To understand this effect from a single dislocation perspective, we present a phase-field dislocation dynamics (PFDD) model for multi-phase HCP/BCC systems. We employ the model to simulate stress-driven transfer of single dislocations across 3D Ti/Nb interfaces of various thicknesses. Our results show that the critical stress for slip transfer increases with the thickness of the interface. This positive size effect is stronger for transfer from basal or prismatic dislocations in the Ti layer to 110$\langle$111$\rangle$ dislocations in the Nb layer than the reverse. For this Ti/Nb system, a critical thickness of 2 nm is identified at which the asymmetry in slip transfer is minimized. This work showcases 3D interfaces as a beneficial microstructure modification to strengthen as well as reduce anisotropy in nanocrystalline materials containing HCP phases.

Dislocations↗
DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗
NASA NTRS2000

Electro-Mechanical Simulation of a Large Aperture MOEMS Fabry-Perot Tunable Filter

We are developing a micro-machined electrostatically actuated Fabry-Perot tunable filter with a large clear aperture for application in high through-put wide-field imaging spectroscopy and lidar systems. In the first phase of this effort, we are developing key components based on coupled electro-mechanical simulations. In particular, the movable etalon plate design leverages high coating stresses to yield a flat surface in drum-head tension over a large diameter (12.5 mm). In this approach, the cylindrical silicon movable plate is back etched, resulting in an optically coated membrane that is suspended from a thick silicon support ring. Understanding the interaction between the support ring, suspended membrane, and coating is critical to developing surfaces that are flat to within stringent etalon requirements. In this work, we present the simulations used to develop the movable plate, spring suspension system, and electrostatic actuation mechanism. We also present results from tests of fabricated proof of concept components.

Kuhn, Jonathan L.↗
DOE OSTI2024

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

Abstract The interaction of condensed phase systems with external electric fields is of major importance in a myriad of processes in nature and technology, ranging from the field-directed motion of cells (galvanotaxis), to geochemistry and the formation of ice phases on planets, to field-directed chemical catalysis and energy storage and conversion systems including supercapacitors, batteries and solar cells. Molecular simulation in the presence of electric fields would give important atomistic insight into these processes but applications of the most accurate methods such as ab-initio molecular dynamics (AIMD) are limited in scope by their computational expense. Here we introduce Perturbed Neural Network Potential Molecular Dynamics (PNNP MD) to push back the accessible time and length scales of such simulations. We demonstrate that important dielectric properties of liquid water including the field-induced relaxation dynamics, the dielectric constant and the field-dependent IR spectrum can be machine learned up to surprisingly high field strengths of about 0.2 V Å −1 without loss in accuracy when compared to ab-initio molecular dynamics. This is remarkable because, in contrast to most previous approaches, the two neural networks on which PNNP MD is based are exclusively trained on molecular configurations sampled from zero-field MD simulations, demonstrating that the networks not only interpolate but also reliably extrapolate the field response. PNNP MD is based on rigorous theory yet it is simple, general, modular, and systematically improvable allowing us to obtain atomistic insight into the interaction of a wide range of condensed phase systems with external electric fields.

Science & Technology - Other Topics↗