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NASA NTRS2002

Splashing Droplets

Current data on droplet breakup is scarce for the sizes and velocities typical of practical applications such as in spray combustion processes and coating processes. While much more representative of practical applications, the small spatial scales and rapid time-scales prevent detailed measurement of the internal fluid dynamics and liquid property gradients produced by impinging upon surfaces. Realized through the extended spatial and temporal scales afforded by a microgravity environment, an improved understanding of drop breakup dynamics is sought to understand and ultimately control the impingement dynamics of droplets upon surfaces in practical situations. The primary objective of this research will be to mark the onset of different 'splashing modes' and to determine their temperature, pressure and angle dependence for impinging droplets representative of practical fluids. In addition, we are modeling the evolution of droplets that do not initially splash but rather undergo a 'fingering' evolution observed on the spreading fluid front and the transformation of these fingers into splashed products. An example of our experimental data is presented below. These images are of Isopar V impacting a mirror-polished surface. They were acquired using a high-speed camera at 1000 frames per second. They show the spreading of a single droplet after impact and ensuing finger instabilities. Normal gravity experimental data such as this will guide low gravity measurements in the 2.2 second drop tower and KC-135 aircraft as available. Presently we are in the process of comparing the experimental data of droplet shape evolution to numerical models, which can also capture the internal fluid dynamics and liquid property gradients such as produced by impingement upon a heated surface. To-date isothermal numerical data has been modeled using direct numerical simulations of representative splashing droplets. The data obtained so far indicates that the present model describes well the droplet wall interactions to a point in time just before splash. Additional information is included in the original extended abstract.

VanderWal, Randall L.↗

DOE OSTI2023

Reducing impacts of artificial ponding in modeling salt marshes using a conductivity-formulated subgrid model

The landforms of salt marsh systems are rather complex, with meandering channel networks cutting through low-lying, extensive marsh platforms. Some small-scale topographic details are critical to flooding and draining processes but cannot be reflected in the Digital Elevation Model (DEM) due to limited measurement resolution and vegetation bias. Numerical models need a grid with high enough resolution to capture the small-scale connectivity to correctly model the small-scale flow processes, making the model computationally unaffordable. Here, in this study, we derived a subgrid model, which couples two flow components, one is the regular subgrid model for simulating the subgrid-resolved flows, and the other is a conductivity-formulated porous flow model for modeling small-scale gut flows unresolved at the subgrid level. The model validation was performed using an idealized case with a narrow slot that was unresolved in the coupled flow model. Model results were compared with a slot-resolved regular subgrid model where only surface flows are solved and suggested that, with a proper model parameterization, the coupled flow model is capable of reproducing flooding and draining processes similar to the slot-resolved subgrid model of surface flow. The model was applied to simulating flooding and draining processes in a meso-tidal salt marsh. The model results demonstrate that the coupled subgrid model can be used to reduce the impacts of artificial ponding that usually occur in numerical simulations of salt marshes with numerous narrow gullies and creeks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Removing numerical pathologies in a turbulence parameterization through convergence testing

Discretized numerical models of the atmosphere are usually intended to faithfully represent an underlying set of continuous equations, but this necessary condition is violated sometimes by subtle pathologies that have crept into the discretized equations. Such pathologies can introduce undesirable artifacts, such as sawtooth noise, into the model solutions. The presence of these pathologies can be detected by numerical convergence testing. This study employs convergence testing to verify the discretization of the Cloud Layers Unified By Binormals (CLUBB) model of clouds and turbulence. That convergence testing identifies two aspects of CLUBB's equation set that contribute to undesirable noise in the solutions. First, numerical limiters (i.e. clipping) used by CLUBB introduce discontinuities or slope discontinuities in model fields. Second, this noise can be amplified by an advective term in CLUBB's background diffusion. Smoothing the limiters and removing the advective component of the background diffusion reduces the noise and restores the expected first-order convergence in CLUBB's solutions. These model reformulations improve the results at coarser, near-operational grid spacing and time step in cumulus cloud and dry turbulence tests. In addition, convergence testing is proved to be a valuable tool for detecting pathologies, including unintended discontinuities and grid dependence, in the model equation set.

Mathematics and Computing, Geosciences↗

NASA NTRS2005

Advanced Turbulence Modeling Concepts

The ZCET program developed at NASA Glenn Research Center is to study hydrogen/air injection concepts for aircraft gas turbine engines that meet conventional gas turbine performance levels and provide low levels of harmful NOx emissions. A CFD study for ZCET program has been successfully carried out. It uses the most recently enhanced National combustion code (NCC) to perform CFD simulations for two configurations of hydrogen fuel injectors (GRC- and Sandia-injector). The results can be used to assist experimental studies to provide quick mixing, low emission and high performance fuel injector designs. The work started with the configuration of the single-hole injector. The computational models were taken from the experimental designs. For example, the GRC single-hole injector consists of one air tube (0.78 inches long and 0.265 inches in diameter) and two hydrogen tubes (0.3 inches long and 0.0226 inches in diameter opposed at 180 degree). The hydrogen tubes are located 0.3 inches upstream from the exit of the air element (the inlet location for the combustor). To do the simulation, the single-hole injector is connected to a combustor model (8.16 inches long and 0.5 inches in diameter). The inlet conditions for air and hydrogen elements are defined according to actual experimental designs. Two crossing jets of hydrogen/air are simulated in detail in the injector. The cold flow, reacting flow, flame temperature, combustor pressure and possible flashback phenomena are studied. Two grid resolutions of the numerical model have been adopted. The first computational grid contains 0.52 million elements, the second one contains over 1.3 million elements. The CFD results have shown only about 5% difference between the two grid resolutions. Therefore, the CFD result obtained from the model of 1.3-million grid resolution can be considered as a grid independent numerical solution. Turbulence models built in NCC are consolidated and well tested. They can handle both coarse and fine grids near the wall. They can model the effect of anisotropy of turbulent stresses and the effect of swirling. The chemical reactions of Magnusson model and ILDM method were both used in this study.

Shih, Tsan-Hsing↗

DOE OSTI2021

Lagrangian particle model for 3D simulation of pellets and SPI fragments in tokamaks

A 3D numerical model for the ablation of pellets and shattered pellet injection (SPI) fragments in tokamaks in the plasma disruption mitigation and fueling parameter space has been developed based on the Lagrangian particle code [R. Samulyak, X. Wang, H.-S. Chen, Lagrangian Particle Method for Compressible Fluid Dynamics, J. Comput. Phys., 362 (2018), 1-19]. The pellet code implements the low magnetic Reynolds number MHD equations, kinetic models for the electronic heating, a pellet surface ablation model, an equation of state that supports multiple ionization states, radiation, and a model for grad-B drift of the ablated material across the magnetic field. The Lagrangian particle algorithm is highly adaptive, capable of simulating a large number of fragments in 3D while eliminating numerical difficulties of dealing with the tokamak background plasma. The code has achieved good agreement with theory for spherically symmetric ablation flows. Axisymmetric simulations of neon and deuterium pellets in magnetic fields ranging from 1 to 6 Tesla have been compared with previous simulations using the FronTier code, and very good agreement has also been obtained. Furthermore, the main physics contribution of the paper is a detailed study of the influence of 3D effects, in particular grad-B drift, on pellet ablation rates and properties of ablation clouds. Smaller reductions of ablation rates in magnetic fields compared to axially symmetric simulations have been demonstrated because the ablated material is not confined to narrowing channels in the presence of grad-B drift. Contribution of various factors in the grad-B drift model has also been quantified.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

A computational model for nanosecond pulse laser-plasma interactions

A multi-physics numerical model for laser-induced optical breakdown and laser-plasma interaction in a non-equilibrium gas is presented, accounting for: production of priming electrons via multi-photon ionization, energy absorption, cascade ionization, induced hydrodynamic response, and shock formation and propagation. The gas is governed by the Navier-Stokes equations, with non-equilibrium effects taken into account by means of a two-temperature model. The space-time dependence of the laser beam is modeled with a flux-tube formulation for the Radiative Transfer Equation. The flow governing equations are discretized in space using a second-order finite volume method. The semi-discrete equations are marched in time using an implicit-explicit (IMEX) dual time-stepping strategy, where diffusion and chemistry are solved implicitly, whereas convection is explicit. Application to a 20 ns long 50 mJ pulse laser-induced breakdown in quiescent O 2 shows the advantages of this temporal discretization during and just after the laser pulse, while a less-expensive symmetric Strang splitting (with implicit chemistry) is sufficient for the post-breakdown gas dynamics after ≃ 0.1 μs. The integrated model is shown to reproduce key features of corresponding experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1980

A comparison of radiative transfer models for predicting the microwave emission from soils

Two general types of numerical models for predicting microwave emission from soils are compared-coherent and noncoherent. In the former, radiation in the soil is treated coherently, and the boundary conditions on the electric fields across the layer boundaries are used to calculate the radiation intensity. In the latter, the radiation is assumed to be noncoherent, and the intensities of the radiation are considered directly. The results of the two approaches may be different because of the effects of interference, which can cause the transmitted intensity at the surface (i.e., emissivity) to be sometimes higher and sometimes lower for the coherent case than for the noncoherent case, depending on the relative phases of reflected fields from the lower layers. This coupling between soil layers in the coherent models leads to greater soil moisture sampling depths observed with this type of model, and is the major difference that is found between the two types of models. In noncoherent models, the emissivity is determined by the dielectric constraint at the air/soil interface. The subsequent differences in the results are functions of both the frequency of the radiation being considered and the steepness of the moisture gradient near the surface. The calculations were performed at frequencies of 1.4 and 19.4 GHz and for two sets of soil profiles. Little difference was observed between the models at 19.4 GHz; and only at the lower frequency were differences apparent because of the greater soil moisture sampling depth at this frequency.

Schmugge, T. J.↗

NASA NTRS1984

Time-dependent models of single- and double-layer mantle convection

Time-dependent numerical models of two-dimensional convection which simulate mantle convection are presented. Starting from a fluid initially at rest with a purely conductive temperature profile, it is found that for a Rayleigh number of ten million, the model experiences a transient period of double-layer convection which lasts on the order of hundreds of millions of years when scaled to the earth's mantle. It is suggested that transient periods of double-layer convection in the earth's mantle may have existed in the past, whether or not such a period exists today.

Boss, A. P.↗

NASA NTRS1991

Computer modeling of inversion layer MOS solar cells and arrays

A two dimensional numerical model of the inversion layer metal insulator semiconductor (IL/MIS) solar cell is proposed by using the finite element method. The two-dimensional current flow in the device is taken into account in this model. The electrostatic potential distribution, the electron concentration distribution, and the hole concentration distribution for different terminal voltages are simulated. The results of simple calculation are presented. The existing problems for this model are addressed. Future work is proposed. The MIS structures are studied and some of the results are reported.

Ho, Fat Duen↗

NASA NTRS1993

A model of concurrent flow flame spread over a thin solid fuel

A numerical model is developed to examine laminar flame spread and extinction over a thin solid fuel in lowspeed concurrent flows. The model provides a more precise fluid-mechanical description of the flame by incorporating an elliptic treatment of the upstream flame stabilization zone near the fuel burnout point. Parabolic equations are used to treat the downstream flame, which has a higher flow Reynolds number. The parabolic and elliptic regions are coupled smoothly by an appropriate matching of boundary conditions. The solid phase consists of an energy equation with surface radiative loss and a surface pyrolysis relation. Steady spread with constant flame and pyrolysis lengths is found possible for thin fuels and this facilitates the adoption of a moving coordinate system attached to the flame with the flame spread rate being an eigen value. Calculations are performed in purely forced flow in a range of velocities which are lower than those induced in a normal gravity buoyant environment. Both quenching and blowoff extinction are observed. The results show that as flow velocity or oxygen percentage is reduced, the flame spread rate, the pyrolysis length, and the flame length all decrease, as expected. The flame standoff distance from the solid and the reaction zone thickness, however, first increase with decreasing flow velocity, but eventually decrease very near the quenching extinction limit. The short, diffuse flames observed at low flow velocities and oxygen levels are consistent with available experimental data. The maximum flame temperature decreases slowly at first as flow velocity is reduced, then falls more steeply close to the quenching extinction limit. Low velocity quenching occurs as a result of heat loss. At low velocities, surface radiative loss becomes a significant fraction of the total combustion heat release. In addition, the shorter flame length causes an increase in the fraction of conduction downstream compared to conduction to the fuel. These heat losses lead to lower flame temperatures, and ultimately, extinction. This extinction mechanism differs from that of blowoff, where the flame is unable to be stabilized due to the high flow velocity.

Ferkul, Paul V.↗

NASA NTRS1993

The Stickney impact of Phobos - A dynamical model

The hypervelocity impact that excavated the Stickney crater on Phobos is numerically modeled in order to understand the effects this collision had on the interior and surface of Phobos. The model assumes homogeneity prior to impact based on Fujiwara's (1991) results. Constitutive relations for water ice and basalt are applied in tandem models. Fracture energetics is used to show that the impact itself is sufficient to cause the cracks observed on Phobos. It is further shown that the Stickney impact itself could not have created large voids; thus, the low density of Phobos must either be compositional in nature or else the result of porosity at a scale sufficiently small to avoid scattering the impact energy substantially.

Asphaug, E.↗

NASA NTRS2000

Performance Modeling of an Airborne Raman Water Vapor Lidar

A sophisticated Raman lidar numerical model had been developed. The model has been used to simulate the performance of two ground-based Raman water vapor lidar systems. After tuning the model using these ground-based measurements, the model is used to simulate the water vapor measurement capability of an airborne Raman lidar under both day-and night-time conditions for a wide range of water vapor conditions. The results indicate that, under many circumstances, the daytime measurements possess comparable resolution to an existing airborne differential absorption water vapor lidar while the nighttime measurement have higher resolution. In addition, a Raman lidar is capable of measurements not possible using a differential absorption system.

Whiteman, D. N.↗

DOE OSTI2025

A comparison of probabilistic generative frameworks for molecular simulations

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. Here, in this work, we introduce and explain several classes of generative models, broadly sorted into two categories: flow-based models and diffusion models. We select three representative models: neural spline flows, conditional flow matching, and denoising diffusion probabilistic models, and examine their accuracy, computational cost, and generation speed across datasets with tunable dimensionality, complexity, and modal asymmetry. Our findings are varied, with no one framework being the best for all purposes. In a nutshell, (i) neural spline flows do best at capturing mode asymmetry present in low-dimensional data, (ii) conditional flow matching outperforms other models for high-dimensional data with low complexity, and (iii) denoising diffusion probabilistic models appear the best for low-dimensional data with high complexity. Our datasets include a Gaussian mixture model and the dihedral torsion angle distribution of the Aib9 peptide, generated via a molecular dynamics simulation. We hope our taxonomy of probabilistic generative frameworks and numerical results may guide model selection for a wide range of molecular tasks.

Artificial intelligence↗

NASA NTRS1976

Wind laws for shockless initialization

A system of diagnostic equations for the velocity field, or wind laws, was derived for each of a number of models of large-scale atmospheric flow. The derivation in each case is mathematically exact and does not involve any physical assumptions not already present in the prognostic equations, such as nondivergence or vanishing of derivatives of the divergence. Therefore, initial states computed by solving these diagnostic equations should be compatible with the type of motion described by the prognostic equations of the model and should not generate initialization shocks when inserted into the model. Numerical solutions of the diagnostic system corresponding to a barotropic model are exhibited. Some problems concerning the possibility of implementing such a system in operational numerical weather prediction are discussed.

Ghil, M.↗

NASA NTRS1986

Convective effects in float-zone and Czochralski melts

The hydrodynamics of crystal-growth melts is a relatively new research area. Numerical modeling of these processes is necessary. The work discussed herein is in two parts: numerical simulations of the flow in a Czochralski melt, and also of that in a float zone. In addition, for the float-zone case, energy stability theory will be used to determine stability bounds for the onset of oscillatory thermo-capillary flow. Convective effects in crystal-growth melts arise from a variety of mechanisms. Temperature gradients both in the direction of gravity and normal to it give rise to convection due to buoyancy effects. Rotation of the crucible and/or crystal causes a forced convection which may augment or oppose the buoyancy-driven flow. Finally, thermo-capillary forces (due to the variation of surface tension with temperature) drive surface motions which in turn generate convection in the bulk fluid. All of these mechanisms are present in either Czochralski or float-zone growth. The objective of the Czochralski modeling is to develop an accurate numerical simulation of the flow in a Czochralski silicon melt and to investigate the effects of various parameters on the flow properties. Like some earlier investigations, the intent is to simulate the effects of buoyancy, forced and thermo-capillary convection, including unsteady effects. Unlike earlier work, the aim is to include the effects of a variable free surface and freezing interface and, possibly incorporate nonaxisymmetric effects.

Neitzel, G. P.↗

NASA NTRS1983

Magnetohydrodynamic modeling of coronal structure and expansion

The presence of a magnetic field in the corona adds structure to the solar wind and almost certainly plays an important role in the energetics of the flow. Analytical and numerical modeling of gas-magnetic field interactions as used to compute steady, global flow are discussed. The approach used in, and results from a recent global model (Steinolfson, Suess and Wu, 1982) are discussed. Ideas on the most effective ways to improve the physical content and numerical efficiency of these models are outlined. Solutions of the MHD equations are discussed only in order to find steady-state flows, even though this often entails solving time-dependent equations.

Suess, S. T.↗

NASA NTRS1982

Initial results from a mesoscale atmospheric simulation system and comparisons with the AVE-SESAME I data set

The development of a comprehensive mesoscale atmospheric simulation system (MASS) is described in detail. The modeling system is designed for both research and real-time forecast applications. The 14-level numerical model, which has a 48 km grid mesh, can be run over most of North America and the adjacent oceanic regions. The model employs sixth-order accurate numerics, generalized similarity theory boundary-layer physics, a sophisticated cumulus parameterization scheme, and state of the art analysis and initialization techniques. Examples of model output on the synoptic and subsynoptic scales are presented for the AVE-SESAME I field experiment on 10-11 April 1979. The model output is subjectively compared to the observational analysis and the LFM II output on the synoptic scale. Subsynoptic model output is compared to analyses generated from the AVE-SESAME I data set.

Kaplan, M. L.↗

NASA NTRS2004

Development of a Computationally Efficient, High Fidelity, Finite Element Based Hall Thruster Model

This report documents the development of a two dimensional finite element based numerical model for efficient characterization of the Hall thruster plasma dynamics in the framework of multi-fluid model. Effect of the ionization and the recombination has been included in the present model. Based on the experimental data, a third order polynomial in electron temperature is used to calculate the ionization rate. The neutral dynamics is included only through the neutral continuity equation in the presence of a uniform neutral flow. The electrons are modeled as magnetized and hot, whereas ions are assumed magnetized and cold. The dynamics of Hall thruster is also investigated in the presence of plasma-wall interaction. The plasma-wall interaction is a function of wall potential, which in turn is determined by the secondary electron emission and sputtering yield. The effect of secondary electron emission and sputter yield has been considered simultaneously, Simulation results are interpreted in the light of experimental observations and available numerical solutions in the literature.

Jacobson, David↗