Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “kinetic 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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Extended kinetic lattice grand canonical Monte Carlo simulation method for transport of multicomponent ion mixtures through a model nanopore system

Abstract An extended version of the original kinetic lattice grand canonical Monte Carlo simulation method combined with mean field theory (KLGCMC/MF) ( J. Chem. Phys. 2007 , 127, 024706) is presented for the study of transport of multicomponent ion mixtures through a model nanopore. Comparison of the extended KLGCMC/MF (eKLGCMC/MF) simulation results with Poisson–Nernst–Planck (PNP) calculations is also made to confirm the validity of the extended simulation approach. Unlike the original version of KLGCMC/MF simulation method that treats only a binary ionic solution with one cation and one anion species, this extended version can deal with a system that includes ternary ion mixtures. A diffusion probability algorithm is also added to the extended version of the simulation method to describe the inhomogeneous diffusivity of ions that is often observed in the ion permeation through nanopores. Both Legendre and Chebyshev polynomials of the second kind were tested as a basis set for the basis set expansion (BSE) method with which to calculate the reaction field energy in the eKLGCMC/MF simulation. It turned out that the Legendre polynomials perform better than the Chebyshev polynomials, and as a result, the Legendre polynomials were implemented in the current version of eKLGCMC/MF simulation algorithm. The presented eKLGCMC/MF simulation method with new features finds its potential applications in nanopore systems where the correlation between ion species with the same sign of charges plays a key role such as oscillating ion currents or anomalous mole fraction effects.

Choi, Inhyeok↗
DOE OSTI2018

Structure and Dynamics of Three-Dimensional Magnetotail Reconnection

In this study, we have used a global magnetohydrodynamic simulation and embedded particle-in-cell (PIC) simulation to analyze magnetotail reconnection in and near the electron diffusion region (EDR). Results from the magnetohydrodynamic simulation were used to set the initial and boundary conditions for the large-scale implicit PIC simulation. We examined proxies for the EDR (the nongyrotropy of the electron distribution function, slippage, and the nonideal terms in Ohm's law and the work done [J·E'] in the electron frame). The reconnection was well organized by the B x = 0 surface. All of the proxies gave false positive values but together, along with the magnetic field B z component and calculations of magnetic field lines, we were able to locate the EDR. Three of the proxies (the slippage, the nonideal terms in Ohm's law, and agyrotropy) give consistent results in the EDR. The EDR is structured and time dependent. Multiple EDRs aligned roughly parallel to the X axis extended from X ~ -31R E to X ~ -38R E with structure in the Y direction. There are regions with both J·E' < 0 and J·' > 0. Wave-like behavior with a scale of ~0.5R E or 2–3d i develops in the reconnected plasma sheet. The structure is closely related to strong electron flows in the YZ plane and to the density gradient at the outer edge of the plasma sheet. Finally, these results are consistent with expectations for the lower hybrid drift instability coupled with a shear-type instability such as the Kelvin-Helmholtz instability. Similar results were found in a Harris sheet PIC simulation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Communication: Methane dissociation on Ni(111) surface: Importance of azimuth and surface impact site

Understanding the role of reactant ro-vibrational degrees of freedom (DOFs) in reaction dynamics of polyatomic molecular dissociation on metal surfaces is of great importance to explore the complex chemical reaction mechanism. Here, we present an expensive quantum dynamics study of the dissociative chemisorption of CH{sub 4} on a rigid Ni(111) surface by developing an accurate nine-dimensional quantum dynamical model including the DOF of azimuth. Based on a highly accurate fifteen-dimensional potential energy surface built from first principles, our simulations elucidate that the dissociation probability of CH{sub 4} has the strong dependence on azimuth and surface impact site. Some improvements are suggested to obtain the accurate dissociation probability from quantum dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A conservative discontinuous Galerkin algorithm for particle kinetics on smooth manifolds

A novel, conservative discontinuous Galerkin algorithm is presented for particle kinetics on manifolds. The motion of particles on the manifold is represented using both canonical and non-canonical Hamiltonian formulations. Our schemes apply to both formulations, but the canonical formulation results in a particularly efficient scheme that also conserves particle density and energy exactly. The collisionless update is coupled to a Bhatnagar-Gross-Krook (BGK) collision operator that provides a simplified model for relaxation to local thermodynamic equilibrium. An iterative scheme is constructed to ensure collisional invariants (density, momentum and energy) are preserved numerically. Rotation of the manifold is incorporated by modifying the Hamiltonian while ensuring a canonical formulation. Several test problems, including a kinetic version of the classical Sod shock problem, Kelvin-Helmholtz instability on the surfaces of a sphere and a hyperboloid, with and without rotations, are presented. A prospectus for further development of this approach to simulation of kinetic theory in general relativity is presented.

Discontinuous Galerkin↗
DOE OSTI2022

Hybrid simulation of energetic particles interacting with magnetohydrodynamics using a slow manifold algorithm and GPU acceleration

The hybrid method combining particle-in-cell and magnetohydrodynamics can be used to study the interaction between energetic particles and global plasma modes. In this paper we introduce the M3D-C1-K code, which is developed based on the M3D-C1 finite element code solving the magnetohydrodynamics equations, with a newly developed kinetic module simulating energetic particles. The particle pushing is done using a new algorithm by applying the Boris pusher to the classical Pauli particles to simulate the slow-manifold of particle orbits, with long-term accuracy and fidelity. The particle pushing can be accelerated using GPUs with a significant speedup. The moments of the particles are calculated using the δƒ method, and are coupled into the magnetohydrodynamics simulation through pressure or current coupling schemes. Several linear simulations of magnetohydrodynamics modes driven by energetic particles have been conducted using M3D-C1-K with the δƒ method, including fishbone, toroidal Alfvén eigenmodes and reversed shear Alfvén eigenmodes. Good agreement with previous results from other eigenvalue, kinetic and hybrid codes have been achieved.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Electron kinetics in a positive column of AC discharges in a dynamic regime

Abstract We have performed hybrid kinetic-fluid simulations of a positive column in alternating current (AC) argon discharges over a range of driving frequencies f and gas pressure p for the conditions when the spatial nonlocality of the electron energy distribution function (EEDF) is substantial. Our simulations confirmed that the most efficient conditions of plasma maintenance are observed in the dynamic regime when time modulations of mean electron energy (temperature) are substantial. The minimal values of the root mean square electric field and the electron temperature have been observed at f/p values of about 3 kHz Torr −1 in a tube of radius R = 1 cm. The ionization rate and plasma density reached maximal values under these conditions. The numerical solution of a kinetic equation allowed accounting for the kinetic effects associated with spatial and temporal nonlocality of the EEDF. Using the kinetic energy of electrons as an independent variable, we solved an anisotropic tensor diffusion equation in phase space. We clarified the role of different flux components during electron diffusion in phase space over surfaces of constant total energy. We have shown that the kinetic theory uncovers a more exciting and rich physics than the classical ambipolar diffusion (Schottky) model. Non-monotonic radial distributions of excitation rates, metastable densities, and plasma density have been observed in our simulations at pR > 6 Torr cm. The predicted off-axis plasma density peak in the dynamic regime has never been observed in experiments so far. We hope our results stimulate further experimental studies of the AC positive column. The kinetic analysis could help uncover new physics even for such a well-known plasma object as a positive column in noble gases.

Physics↗
DOE OSTI2017

On the kinetics of transgranular particle embrittlement during simulated carburizing in steel containing grain-refining additions of aluminum and niobium plus aluminum

Here, the kinetics of toughness degradation resulting from transgranular particle embrittlement are evaluated as a function of composition and processing history for simulated carburizing operations in air-melt steel containing grain-refining additions of aluminum and aluminum plus niobium. The kinetics of particle embrittlement are inherently linked to the ripening of AlN precipitates after extended austenitization in steel containing carbon contents representative of both the case and core of a carburized component. Embrittlement in steel containing AlN occurs with an activation energy similar to the value for aluminum diffusion in austenite, although an AlN volume fraction effect on the embrittlement kinetics is manifested as decreases in activation energy with decreases in the [Al]/[N] ratio of steel. In contrast, the presence of niobium substantially retards the kinetics of particle embrittlement in steel containing 120–200 ppm N. Observations of AlN precipitates coated with Nb(C,N) indicate that the decreases in embrittlement kinetics are related to a reduction in the potential for AlN ripening during austenitization.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Phase transformations at interfaces: Observations from atomistic modeling

Here, we review the recent progress in theoretical understanding and atomistic computer simulations of phase transformations in materials interfaces, focusing on grain boundaries (GBs) in metallic systems. Recently developed simulation approaches enable the search and structural characterization of GB phases in single-component metals and binary alloys, calculation of thermodynamic properties of individual GB phases, and modeling of the effect of the GB phase transformations on GB kinetics. Atomistic simulations demonstrate that the GB transformations can be induced by varying the temperature, loading the GB with point defects, or varying the amount of solute segregation. The atomic-level understanding obtained from such simulations can provide input for further development of thermodynamics theories and continuous models of interface phase transformations while simultaneously serving as a testing ground for validation of theories and models. They can also help interpret and guide experimental work in this field.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Numerical Study of Inertial Kinetic-Alfvén Turbulence

We report that recent observational and analytical studies suggested that a new regime of kinetic turbulence may exist in plasma environments with low electron beta (Chen & Boldyrev 2017). Such a regime, termed inertial kinetic-Alfvén turbulence (iKAW), is relevant for the solar corona, Earth's magnetosheath, and other astrophysical systems where the electron and ion plasma beta parameters satisfy the condition β e β i 1. In this paper we present kinetic numerical simulations that confirm the existence of the iKAW regime. Specifically, the simulations demonstrate a transition at scales below electron inertial length d e when β e β i 1. Spectral slopes and other statistical properties of turbulence at sub- d e scales are consistent with the phenomenological theory of inertial kinetic-Alfvén turbulence proposed by Chen & Boldyrev (2017) and with the recent observations in the Earth's magnetosheath.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Orbit-following simulations of fast-ion transport and losses due to the Alfvén eigenmode burst in the Large Helical Device

Orbit-following simulations of fast-ion transport and losses with time-dependent electromagnetic perturbations are performed to clarify the roles of Alfvén eigenmodes (AEs) and the low-frequency magnetohydrodynamic (MHD) mode observed in the kinetic-MHD hybrid simulation of AE bursts in the Large Helical Device. Fast-ion pressure profile flattening in the kinetic-MHD hybrid simulation can be reproduced by an orbit-following simulation with only the primary single AE of the time-dependent amplitude following the kinetic-MHD hybrid simulation result, while orbit-following simulations with constant AE amplitude of average level during AE burst cannot reproduce the fast-ion pressure profile flattening observed. The effects of other modes are negligible on the fast-ion pressure profile flattening. The fast-ion losses in kinetic-MHD hybrid simulation can be reproduced by an orbit-following simulation with time-dependent amplitude when the low-frequency MHD mode is considered in addition to multiple AEs. This indicates the synergetic effect of multiple AEs and the low-frequency MHD mode on fast-ion losses.

Seki, Ryohsuke↗
DOE OSTI2024

Pre-equilibrium photons from the early stages of heavy-ion collisions

Abstract We use QCD kinetic theory to compute photon production in the chemically equilibrating Quark-Gluon Plasma created in the early stages of high-energy heavy-ion collisions. We do a detailed comparison of pre-equilibrium photon rates to the thermal photon production. We show that the photon spectrum radiated from a hydrodynamic attractor evolution satisfies a simple scaling form in terms of the specific shear viscosityη/sand entropy densitydS/dζ∼ (Tτ 1/3 ) 3/2 ∞ . We confirm the analytical predictions with numerical kinetic theory simulations. We use the extracted scaling function to compute the pre-equilibrium photon contribution in$$ \sqrt{s_{NN}} $$ s NN = 2.76 TeV 0–20% PbPb collisions. We demonstrate that our matching procedure allows for a smooth switching from pre-equilibrium kinetic to thermal hydrodynamic photon production. Finally, our publicly available implementation can be straightforwardly added to existing heavy ion models.

Physics↗
DOE OSTI2011

Thermotransport in y(bcc) U–Zr alloys: A phase-field model study

Atomic transport in the presence of a temperature gradient, commonly known as thermotransport or the thermomigration phenomenon, was simulated for U-Zr alloys using a phase-field model derived from irreversible thermodynamics. The free energy of the U-Zr system, a necessary ingredient for the phase-field-model, was directly incorporated from the available thermodynamic database. Kinetic parameters such as atomic mobility and heat of transport terms were obtained from experimental values reported in the literature. The model was applied to a single-phase (bcc-y phase) alloy and to a diffusion couple consisting of two single-phase (bcc-y phase) alloys of different compositions, both subjected to a constant temperature gradient. Constituent redistribution in the absence and presence of a compositional gradient was examined. An enrichment of Zr with a corresponding depletion of U was observed at the hot end of the initially homogeneous single-phase alloy. A similar atomic transport behavior was observed in the diffusion couple, where the magnitude and direction of the final composition gradient was dictated by the combined influence of atomic mobility and heat of transport terms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evidence of non-Maxwellian ion velocity distributions in spherical shock-driven implosions

The ion velocity distribution functions of thermonuclear plasmas generated by spherical laser direct drive implosions are studied using deuterium-tritium (DT) and deuterium-deuterium (DD) fusion neutron energy spectrum measurements. A hydrodynamic Maxwellian plasma model accurately describes measurements made from lower temperature (< 10 keV), hydrodynamiclike plasmas, but is insufficient to describe measurements made from higher temperature more kineticlike plasmas. The high temperature measurements are more consistent with Vlasov-Fokker-Planck (VFP) simulation results which predict the presence of a bimodal plasma ion velocity distribution near peak neutron production. Furthermore, these measurements provide direct experimental evidence of non-Maxwellian ion velocity distributions in spherical shock driven implosions and provide useful data for benchmarking kinetic VFP simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2012

Particle-In-Cell Simulations of the Solar Wind Interaction with Lunar Crustal Magnetic Anomalies: Magnetic Cusp Regions

As the solar wind is incident upon the lunar surface, it will occasionally encounter lunar crustal remanent magnetic fields. These magnetic fields are small-scale, highly non-dipolar, have strengths up to hundreds of nanotesla, and typically interact with the solar wind in a kinetic fashion. Simulations, theoretical analyses, and spacecraft observations have shown that crustal fields can reflect solar wind protons via a combination of magnetic and electrostatic reflection; however, analyses of surface properties have suggested that protons may still access the lunar surface in the cusp regions of crustal magnetic fields. In this first report from a planned series of studies, we use a 1 1/2-dimensional, electrostatic particle-in-cell code to model the self-consistent interaction between the solar wind, the cusp regions of lunar crustal remanent magnetic fields, and the lunar surface. We describe the self-consistent electrostatic environment within crustal cusp regions and discuss the implications of this work for the role that crustal fields may play regulating space weathering of the lunar surface via proton bombardment.

Solar↗
DOE OSTI2019

Improving the Modeling of Slag and Steel Bath Chemistry in an Electric Arc Furnace Process Model

An improvement to the thermochemical module of the electric arc furnace (EAF) process model developed by Meier based on the work of Logar, Dovžan, and Škrjanc is presented. Different models for the calculation of activities in melt and slag are implemented, and separate reaction zones are defined for the interaction of slag and melt, the injection of oxygen, and the injection of carbon. For each zone, equilibrium compositions and reaction rates are calculated. Furthermore, diffusion of species is considered as a rate-limiting factor in reactions between slag and melt, and diffusion rates are calculated from the bulk melt to the reaction zone where reactions with the slag take place. Oxygen and sulfur dissolved in the melt and CaS in the slag are added as new species not previously considered in the EAF model. The treatment of carbon is revised to reduce model complexity and improve accuracy. The improved model is validated using extensive data from an industrial EAF, and results are compared to measured data as well as results obtained with the unmodified model. The different models for the determination of thermodynamic activities and their impacts on the duration of the simulation as well as its results are evaluated.

36 MATERIALS SCIENCE↗