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DOE OSTI2020

Thermodynamics–Structure–Dynamics Correlations and Nonuniversal Effects in the Elastically Collective Activated Hopping Theory of Glass-Forming Liquids

We employ the microscopic Elastically Collective Nonlinear Langevin Equation (ECNLE) theory of activated dynamics in combination with crystal-avoiding simulations to study four inter-related questions for metastable monodisperse hard sphere fluids. The first is how significantly improved integral equation theory structural input (Modified-Verlet (MV) closure) changes the dynamical predictions of ECNLE theory. The main consequence is a modest enhancement of the importance of the collective elastic barrier relative to its local cage contribution, which increases the alpha relaxation time and fragility relative to prior results based on the Percus–Yevick closure. Second, ECNLE-MV theory predictions for the alpha time and self-diffusion constant in the metastable regime are quantitatively compared to our new simulations. The small adjustment of a numerical prefactor that enters the collective elastic barrier leads to quantitative agreement over three decades. Third, using the more accurate MV structural input, ECNLE theory is shown to predict thermodynamics–structure–dynamics “correlations” based on various long and short wavelength scalar properties all related to static two-point collective density fluctuations. The logarithm of the alpha relaxation time scales as a power law with these scalar metrics with an exponent that is significantly lower in the less dense noncooperative activated regime compared to the very dense highly cooperative regime. However, the discovered correlation of activated relaxation with a thermodynamic property (dimensionless compressibility) is not causal in ECNLE theory, but rather reflects a strong connection between the local structural quantities that quantify kinetic constraints in the theory with the amplitude of long wavelength density fluctuations. Fourth, the consequences of chemically specific nonuniversalities associated with the onset condition and relative importance of collective elasticity are studied. In conclusion, the predicted thermodynamics–structure–dynamics correlations are found to be robust, albeit with nontrivial shifts of the onset condition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A higher-order finite element reactive transport model for unstructured and fractured grids

Abstract This work presents a new reactive transport framework that combines a powerful geochemistry engine with advanced numerical methods for flow and transport in subsurface fractured porous media. Specifically, the PhreeqcRM interface (developed by the USGS) is used to take advantage of a large library of equilibrium and kinetic aqueous and fluid-rock reactions, which has been validated by numerous experiments and benchmark studies. Fluid flow is modeled by the Mixed Hybrid Finite Element (FE) method, which provides smooth velocity fields even in highly heterogenous formations with discrete fractures. A multilinear Discontinuous Galerkin FE method is used to solve the multicomponent transport problem. This method is locally mass conserving and its second order convergence significantly reduces numerical dispersion. In terms of thermodynamics, the aqueous phase is considered as a compressible fluid and its properties are derived from a Cubic Plus Association (CPA) equation of state. The new simulator is validated against several benchmark problems (involving, e.g., Fickian and Nernst-Planck diffusion, isotope fractionation, advection-dispersion transport, and rock-fluid reactions) before demonstrating the expanded capabilities offered by the underlying FE foundation, such as high computational efficiency, parallelizability, low numerical dispersion, unstructured 3D gridding, and discrete fraction modeling.

58 GEOSCIENCES↗

DOE OSTI2020

Calculating RF current condensation with consistent ray-tracing and island heating

Finally, by exploiting the nonlinear amplification of the power deposition of RF waves, current condensation promises new pathways to the stabilization of magnetic islands. We present a numerical analysis of current condensation, coupling a geometrical optics treatment of wave propagation and damping to a thermal diffusion equation solver in the island. Taking into account the island geometry and relativistic damping, previous analytical theory can be made more precise and specific scenarios can be realistically predicted. With this more precise description, bifurcations and associated hysteresis effects could be obtained in an ITER-like scenario at realistic parameter values. Moreover, it is shown that dynamically varying the RF wave launching angles can lead to hysteresis and help to avoid the nonlinear shadowing effect.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Energy-momentum-conserving stochastic differential equations and algorithms for the nonlinear Landau-Fokker-Planck equation

Coulomb collision is a fundamental diffusion process in plasmas that can be described by the Landau-Fokker-Planck (LFP) equation or the stochastic differential equation (SDE). While energy and momentum are conserved exactly in the LFP equation, they are conserved only on average by the conventional corresponding SDEs, suggesting that the underlying stochastic process may not be well defined by such SDEs. Here, in this study, we derive new SDEs with exact energy-momentum conservation for the Coulomb collision by factorizing the collective effect of field particles into individual particles and enforcing Newton's third law. These SDEs, when interpreted in the Stratonovich sense, have a particularly simple form that represents pure diffusion between particles without drag. To demonstrate that the new SDEs correspond to the LFP equation, we develop numerical algorithms that converge to the SDEs and preserve discrete conservation laws. Simulation results are presented in a benchmark of various relaxation processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Peridynamic Theory as a New Paradigm for Multiscale Modeling of Sintering

Sintering is a component fabrication process in which powder is compacted by pressing or some other means and then held at elevated temperature for a period of hours. The powder grains bond with each other, leading to the formation of a solid component with much lower porosity, and therefore higher density and higher strength, than the original powder compact. In this project, we investigated a new way of computationally modeling sintering at the length scale of grains. The model uses a high-fidelity, three-dimensional representation with a few hundred nodes per grain. The numerical model solves the peridynamic equations, in which nonlocal forces allow representation of the attraction, adhesion, and mass diffusion between grains. The deformation of the grains is represented through a viscoelastic material model. The project successfully demonstrated the use of this method to reproduce experimentally observed features of material behavior in sintering, including densification, the evolution of microstructure, and the occurrence of random defects in the sintered solid.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Computational Studies of Solid Stoppers for Generating Intense Exotic Radioactive Ion Beams at FRIB

Low-emittance beams of rare isotopes at low energies (less than 3 MeV/u) are required for many high precision measurements in nuclear science research. Such beams will be produced at the Facility for Rare Isotope Beams (FRIB) by first slowing down and thermalizing or stopping fast fragmentation beams, and subsequently reaccelerating them to the required energies for experiments. The use of a solid stopper has the potential to provide high-intensity reaccelerated beams of many species. We performed simulations of the processes critical for generating beams in solid stoppers, including beam heating, external heating, diffusive release, effusive transport, and surface sticking. Using a variety of software tools, we investigated the viability of numerous solid stopper system designs for FRIB. We present our computational approach, the physical processes we modeled, the codes we used, and our results. We conclude with a proof-of-concept solid stopper system that releases ions sufficiently quickly for experiments with unstable reaccelerated beams at FRIB.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Integration of Electromagnetic Geophysics Forward Simulation in Coupled Flow and Geomechanics for Monitoring a Gas Hydrate Deposit Located in the Ulleung Basin, East Sea, Korea

We investigate the feasibility of electromagnetic (EM) geophysics methods to detect the dissociation of gas hydrate specifically from a gas hydrate deposit located in the Ulleung Basin, East Sea, Korea via an integrated flow-geomechanics-EM geophysics simulation. To this end, coupled flow and geomechanics simulation is first performed with the multiple porosity model employed, where a mixed formulation with the finite volume (FV) and finite element (FE) methods are taken for the flow and geomechanics, respectively. From the saturation and porosity fields obtained from the coupled flow and geomechanics, the electrical conductivity model is established for the EM simulation. Solving the partial differential equation of electrical diffusion which is linearized using the 3D finite element method (FEM), the EM fields are then computed. For numerical experiments, particularly two approaches in the configuration for the EM methods are compared in this contribution: the surface-to-surface and the surface-to-borehole methods. When the surface-to-surface EM method is employed, the EM is found to be less sensitive, implying low detectability. Especially for the short term of production, the low detectability is attributed to the similarity of electrical resistivity between the dissociated gas (CH4) and hydrate as well as the specific dissociation pattern within the intercalated composites of the field. On the other hand, when the surface-to-borehole EM method is employed, its sensitivity to capture the produced gas flow is improved, confirming its detectability in monitoring gas flow. Hence, the EM geophysics simulation integrated with coupled flow and geomechanics can be a potential tool for monitoring gas hydrate deposits.

depressurization↗

DOE OSTI2023

Galactic Bar Resonances with Diffusion: An Analytic Model with Implications for Bar–Dark Matter Halo Dynamical Friction

Abstract The secular evolution of disk galaxies is largely driven by resonances between the orbits of “particles” (stars or dark matter) and the rotation of non-axisymmetric features (spiral arms or a bar). Such resonances may also explain kinematic and photometric features observed in the Milky Way and external galaxies. In simplified cases, these resonant interactions are well understood: for instance, the dynamics of a test particle trapped near a resonance of a steadily rotating bar is easily analyzed using the angle-action tools pioneered by Binney, Monari, and others. However, such treatments do not address the stochasticity and messiness inherent to real galaxies—effects that have, with few exceptions, been previously explored only with complex N -body simulations. In this paper, we propose a simple kinetic equation describing the distribution function of particles near an orbital resonance with a rigidly rotating bar, allowing for diffusion of the particles’ slow actions. We solve this equation for various values of the dimensionless diffusion strength Δ, and then apply our theory to the calculation of bar–halo dynamical friction. For Δ = 0, we recover the classic result of Tremaine and Weinberg that friction ultimately vanishes, owing to the phase mixing of resonant orbits. However, for Δ > 0, we find that diffusion suppresses phase mixing, leading to a finite torque. Our results suggest that stochasticity—be it physical or numerical—tends to increase bar–halo friction, and that bars in cosmological simulations might experience significant artificial slowdown, even if the numerical two-body relaxation time is much longer than a Hubble time.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

Viscous flow over spinning cones at angle of attack.

A numerical finite-difference method is developed for evaluating the Magnus coefficients on spinning cones in laminar flow. The merged layer, the strong interaction region, and the downstream boundary layer are all considered. The numerical method is a predictor-corrector scheme developed for three-dimensional flows with or without crossflow diffusion. This method is particularly useful in problems in which a symmetry plane does not exist. Several contributions to the Magnus force and moments are considered. These include asymmetries in displacement thickness, centrifugal force and crossflow shear, and the effects of crossflow separation and vortex formation. Comparisons are made with experimental data and other analyses.

Lin, T. C.↗

NASA NTRS1973

A method for calculating unsteady turbulent boundary layers in two- and three-dimensional flows.

The governing equations for an unsteady turbulent boundary layer on a swept infinite cylinder, composed of a continuity equation, a pair of momentum equations and a pair of rate equations for the shear stress, based on the turbulent kinetic-energy equation, are solved numerically. These rate equations for the shear-stress express a balance between the convection, production, dissipation and diffusion of the turbulent shear stress components. Due to the physical model of turbulence employed, this system of equations is hyperbolic. An explicit, second-order accurate, conditionally stable difference scheme for this system, together with appropriate boundary and initial conditions, is formulated and developed into a computer program. Calculations for oscillating free stream flows with no pressure gradient show significant unsteady effects on the turbulent boundary layer.

Singleton, R. E.↗

NASA NTRS1977

Theoretical aspects of tidal and planetary wave propagation at thermospheric heights

A simple semiquantitative model is presented which allows analytic solutions of tidal and planetary wave propagation at thermospheric heights. This model is based on perturbation approximation and mode separation. The effects of viscosity and heat conduction are parameterized by Rayleigh friction and Newtonian cooling. Because of this simplicity, one gains a clear physical insight into basic features of atmospheric wave propagation. In particular, we discuss the meridional structures of pressure and horizontal wind (the solutions of Laplace's equation) and their modification due to dissipative effects at thermospheric heights. Furthermore, we solve the equations governing the height structure of the wave modes and arrive at a very simple asymptotic solution valid in the upper part of the thermosphere. That 'system transfer function' of the thermosphere allows one to estimate immediately the reaction of the thermospheric wave mode parameters such as pressure, temperature, and winds to an external heat source of arbitrary temporal and spatial distribution. Finally, the diffusion effects of the minor constituents due to the global wind circulation are discussed, and some results of numerical calculations are presented.

Volland, H.↗

NASA NTRS1982

Calculation of pressure statistics in turbulent free shear flows by direct numerical simulation

Accurate numerical simulations of turbulent free shear flows were performed in order to study the behavior of certain critical turbulence quantities which have been difficult to measure in the laboratory. The three-dimensional time-dependent nonlinear Navier-Stokes equations are solved by the direct numerical simulation technique without turbulence modeling or ad hoc closure assumptions. The pressure interaction terms were factored into diffusion and return-to-isotropy components according to two models. Simulations of the evolution of a turbulent wake with and without swirl present were performed at sufficiently high Reynolds numbers to insure that the flows were strongly nonlinear and turbulent, but low enough so that all scales of motion containing significant energy are adequately resolved. It is noted that the presence of swirl tends to enhance the amplitude of the rms pressure levels.

Metcalfe, R. W.↗

NASA NTRS1989

The neutral E region zonal winds during intense postmidnight diffuse aurora - Response to observed particle fluxes

Zonal winds associated with diffuse auroras were simulated using observed fluxes of electron precipitation and a high-resolution time-dependent numerical model described by Waltershcheid et al. (1985). A very strong dynamically unstable E region jet is simulated for an electric field of 50 mV/m, and the results suggest a connection with omega band. These zonal winds are not as strong as those reported by Lyons and Walterscheid (1985), but are much stronger (by a factor of 3 or greater) than the E region winds simulated by Fuller-Rowell (1985). The effects of large-scale cross-arc winds were simulated to evaluate their effect; it is shown that strong cross-arc winds are required to prevent the formation of a strong E zonal jet. The results agree qualitatively with radar observations of zonal winds by Johnson et al. (1987).

Walterscheid, R. L.↗

NASA NTRS1991

Modeling arcjet space thrusters

The UTSI arcjet model is used to compare the performance of a hydrogen and an ammonia arcjet in the same configuration and at the same electrical power. The predicted specific impulse is 50 percent higher for the hydrogen propellant. Numerical studies made of the effect of transport properties on the performance of a hydrogen arcjet indicate that diffusive transport is very significant even in the supersonic part of the flow, and that relatively small changes in transport properties can have a significant effect on performance. These studies also show that nonequilibrium recombination chemistry can have a large effect on the transport coefficients. This leads to the conclusion that finite rate chemical calculations are necessary if accurate arcjet performance is to be calculated.

Rhodes, Robert↗

NASA NTRS1991

Deuterium and hydrogen flows in the thermosphere

Processes that affect vertical distributions and flows of deuterium and hydrogen between 100 and 500 km in the daytime thermosphere are investigated using a steady state numerical model that includes HD and H2 molecular flows, relevant chemistry, and transport by both molecular and eddy diffusion. The results of calculations indicate that the outward thermospheric fuxes and, hence, the planetary loss rates for D must be large compared to evaporative escape (as is also the case for H), confirming the suggestion of Breig et al. (1987). Results of measurements of H in the mesosphere and lower thermosphere and of H and D in the thermosphere were used to derive upward fluxes through the daytime thermosphere, showing that the upward fluxes exceeded the corresponding Jeans evaporative escape rates by factors of about 5 for H, and greater than 500 for D.

Breig, E. L.↗

NASA NTRS1992

Steady induction effects in geomagnetism. Part 1A: Steady motional induction of geomagnetic chaos

Geomagnetic effects of magnetic induction by hypothetically steady fluid motion and steady magnetic flux diffusion near the top of Earth's core are investigated using electromagnetic theory, simple magnetic earth models, and numerical experiments with geomagnetic field models. The problem of estimating a steady fluid velocity field near the top of Earth's core which induces the secular variation indicated by broad-scale models of the observed geomagnetic field is examined and solved. In Part 1, the steady surficial core flow estimation problem is solved in the context of the source-free mantle/frozen-flux core model. In the first paper (IA), the theory underlying such estimates is reviewed and some consequences of various kinematic and dynamic flow hypotheses are derived. For a frozen-flux core, fluid downwelling is required to change the mean square normal magnetic flux density averaged over the core-mantle boundary. For surficially geostrophic flow, downwelling implies poleward flow. The solution of the forward steady motional induction problem at the surface of a frozen-flux core is derived and found to be a fine, easily visualized example of deterministic chaos. Geomagnetic effects of statistically steady core surface flow may well dominate secular variation over several decades. Indeed, effects of persistent, if not steady, surficially geostrophic core flow are described which may help explain certain features of the present broad-scale geomagnetic field and perhaps paleomagnetic secular variation.

Voorhies, Coerte V.↗

NASA NTRS1996

Extinguishment of a Diffusion Flame Over a PMMA Cylinder by Depressurization in Reduced-Gravity

Extinction of a diffusion flame burning over horizontal PMMA (Polymethyl methacrylate) cylinders in low-gravity was examined experimentally and via numerical simulations. Low-gravity conditions were obtained using the NASA Lewis Research Center's reduced-gravity aircraft. The effects of velocity and pressure on the visible flame were examined. The flammability of the burning solid was examined as a function of pressure and the solid-phase centerline temperature. As the solid temperature increased, the extinction pressure decreased, and with a centerline temperature of 525 K, the flame was sustained to 0.1 atmospheres before extinguishing. The numerical simulation iteratively coupled a two-dimensional quasi-steady, gas-phase model with a transient solid-phase model which included conductive heat transfer and surface regression. This model employed an energy balance at the gas/solid interface that included the energy conducted by the gas-phase to the gas/solid interface, Arrhenius pyrolysis kinetics, surface radiation, and the energy conducted into the solid. The ratio of the solid and gas-phase conductive fluxes Phi was a boundary condition for the gas-phase model at the solid-surface. Initial simulations modeled conditions similar to the low-gravity experiments and predicted low-pressure extinction limits consistent with the experimental limits. Other simulations examined the effects of velocity, depressurization rate and Phi on extinction.

Goldmeer, Jeffrey Scott↗

NASA NTRS1997

Transport Phenomena During Equiaxed Solidification of Alloys

Recent progress in modeling of transport phenomena during dendritic alloy solidification is reviewed. Starting from the basic theorems of volume averaging, a general multiphase modeling framework is outlined. This framework allows for the incorporation of a variety of microscale phenomena in the macroscopic transport equations. For the case of diffusion dominated solidification, a simplified set of model equations is examined in detail and validated through comparisons with numerous experimental data for both columnar and equiaxed dendritic growth. This provides a critical assessment of the various model assumptions. Models that include melt flow and solid phase transport are also discussed, although their validation is still at an early stage. Several numerical results are presented that illustrate some of the profound effects of convective transport on the final compositional and structural characteristics of a solidified part. Important issues that deserve continuing attention are identified.

Beckermann, C.↗