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DOE OSTI2022

Flash-X: A multiphysics simulation software instrument

Flash-X is a highly composable multiphysics software system that can be used to simulate physical phenomena in several scientific domains. It derives some of its solvers from FLASH, which was first released in 2000. Flash-X has a new framework that relies on abstractions and asynchronous communications for performance portability across a range of increasingly heterogeneous hardware platforms. Flash-X is meant primarily for solving Eulerian formulations of applications with compressible and/or incompressible reactive flows. It also has a built-in, versatile Lagrangian framework that can be used in many different ways, including implementing tracers, particle-in-cell simulations, and immersed boundary methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

A data-driven approach to modeling cancer cell mechanics during microcirculatory transport

In order to understand the effect of cellular level features on the transport of circulating cancer cells in the microcirculation, there has been an increasing reliance on high-resolution in silico models. Accurate simulation of cancer cells flowing with blood cells requires resolving cellular-scale interactions in 3D, which is a significant computational undertaking warranting a cancer cell model that is both computationally efficient yet sufficiently complex to capture relevant behavior. Given that the characteristics of metastatic spread are known to depend on cancer type, it is crucial to account for mechanistic behavior representative of a specific cancer’s cells. To address this gap, in the present work we develop and validate a means by which an efficient and popular membrane model-based approach can be used to simulate deformable cancer cells and reproduce experimental data from specific cell lines. Here, cells are modeled using the immersed boundary method (IBM) within a lattice Boltzmann method (LBM) fluid solver, and the finite element method (FEM) is used to model cell membrane resistance to deformation. Through detailed comparisons with experiments, we (i) validate this model to represent cancer cells undergoing large deformation, (ii) outline a systematic approach to parameterize different cell lines to optimally fit experimental data over a range of deformations, and (iii) provide new insight into nucleated vs. non-nucleated cell models and their ability to match experiments. While many works have used the membrane-model based method employed here to model generic cancer cells, no quantitative comparisons with experiments exist in the literature for specific cell lines undergoing large deformation. Here, we describe a phenomenological, data-driven approach that can not only yield good agreement for large deformations, but explicitly detail how it can be used to represent different cancer cell lines. This model is readily incorporated into cell-resolved hemodynamic transport simulations, and thus offers significant potential to complement experiments towards providing new insights into various aspects of cancer progression.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Fluid structure interaction of a subaqueous pendulum: Analyzing the effect of wake correction via large eddy simulations

The dynamic behavior of a subaqueous cylindrical pendulum and corresponding flow dynamics are investigated. The objectives were twofold: (i) to examine whether the two-dimensional model equations sufficiently capture the three-dimensional dynamics and (ii) to investigate the emerging three-dimensional vortical flow structures. Large eddy simulations with two-way coupling fluid structure interaction were carried out using the immersed boundary method to simulate the motion of the pendulum and its interactions with the initially stagnant water. The resulting pendulum motion is compared against measured data obtained in a series of experimental tests to validate the simulation results and the model equations with and without wake corrections. An analysis of the flow vorticity revealed the development of a vortex ring during the first swing and the formation of tip vortices. The evolution of the vortex rings emerging from the motion of the subaqueous cylindrical pendulum was visualized using Q-criteria showing a reasonable agreement with vortical structures observed in the experiment using particle imaging velocimetry. The hydrodynamic moments acting on the simulated pendulum and the moments calculated from the model equations are analyzed. Using the insights from these numerical simulations, a modification of the wake correction is proposed to enhance the accuracy of the rate of decay and period. The transient effect of coherent flow on pendulum dynamics, especially the added mass effect, is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Multi-fidelity modeling to predict the rheological properties of a suspension of fibers using neural networks and Gaussian processes

Unveiling the rheological properties of fiber suspensions is of paramount interest to many industrial applications. There are multiple factors, such as fiber aspect ratio and volume fraction, that play a significant role in altering the rheological behavior of suspensions. Three-dimensional (3D) numerical simulations of coupled differential equations of the suspension of fibers are computationally expensive and time-consuming. Machine learning algorithms can be trained on the available data and make predictions for the cases where no numerical data are available. However, some widely used machine learning surrogates, such as neural networks, require a relatively large training dataset to produce accurate predictions. Multi-fidelity models, which combine high-fidelity data from numerical simulations and less expensive lower fidelity data from resources such as simplified constitutive equations, can pave the way for more accurate predictions. Here, we focus on neural networks and the Gaussian processes with two levels of fidelity, i.e., high and low fidelity networks, to predict the steady-state rheological properties, and compare them to the single-fidelity network. High-fidelity data are obtained from direct numerical simulations based on an immersed boundary method to couple the fluid and solid motion. The low-fidelity data are produced by using constitutive equations. Multiple neural networks and the Gaussian process structures are used for the hyperparameter tuning purpose. Results indicate that with the best choice of hyperparameters, both the multi-fidelity Gaussian processes and neural networks are capable of making predictions with a high level of accuracy with neural networks demonstrating marginally better performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

The role of breakup and coalescence in fine-scale bubble-induced turbulence. II. Kinematics

This second part of our research explores the kinematic aspect of fine-scale bubble-induced turbulence (BIT) to (i) present the effect of bubble breakup and coalescence and (ii) compare it against the universal kinematic fine-scale turbulence characteristics reported in the literature. To this end, we simulate a dilute bubbly system of 0.5% void fraction using two distinct numerical simulations. In the volume-of-fluid (VoF) simulation, bubbles undergo breakup and coalescence. In the immersed boundary method (IBM) simulation, however, they act as rigid spheres. We also perform a simulation of classical homogeneous isotropic turbulence (HIT). The first important outcome of this study is that BIT is radically different from HIT in terms of its kinematic fine-scale characteristics. In the vorticity-dominating regions, BIT exhibits a weak vortex stretching. This weak vortex stretching is due to (a) the intermediate strain-rate eigenvalues skewed weakly to positive and (b) the extensive strain-rate eigenvector aligning perpendicular to the vorticity vector. The BIT has, on average, not only a weak enstrophy production but also a weak strain production in strain-dominating regions. The weak strain production is due to (a) the presence of vortex stretching in highly strained fluid elements and (b) the absolute magnitude of compressive strain-rate eigenvalue being as close to the extensive strain-rate eigenvalue. Thus, none of the kinematic fine-scale HIT characteristics is noted for BIT. The second important conclusion is that bubble breakup and coalescence play little to no influence on the kinematics of fine-scale BIT as VoF and IBM simulations produce similar results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Numerical simulation of frost formation and heat transfer on fin-and-tube heat exchangers in turbulent cross-flow

Frost formation in fin-and-tube heat exchangers in turbulent cross-flow presents significant challenges in industrial refrigeration applications, affecting heat transfer efficiency and operational reliability. The purpose of this work is to investigate frost deposition and growth on a staggered bank of a fin-and-tube freezer coil under turbulent forced convection conditions. The focus here is on investigating conditions that closely replicate real-world scenarios in large walk-in industrial freezers. Using a direct numerical simulation approach, we examine the flow dynamics and thermal behaviour in the presence of frost, considering turbulent regimes characterized by a Reynolds number in the range 1050 ≤ R e D , avg ≤ 4800 , with the characteristic length being the outer diameter of the tube and the velocity being the bulk fluid velocity between the plates (fins). Computational fluid dynamics simulations are employed to resolve the interactions between turbulent airflow and the frost layer. Our approach incorporates a modified immersed boundary method and a slow-time acceleration technique to address the complex dynamic interface between the continuously evolving frost layer and the flowing air stream. Our findings indicate that frost forms more on the sides of the finned surfaces (plates) and less on the tubes themselves. This article is part of the theme issue ‘Heat and mass transfer in frost and ice’.

Science & Technology - Other Topics↗

DOE OSTI2023

Rheology of dense fiber suspensions: Origin of yield stress, shear thinning, and normal stress differences

We explain the origins of yield stress, shear thinning, and normal stress differences in rigid fiber suspensions. We investigate the interplay between the hydrodynamic, noncontact attractive and repulsive, and interfiber contact interactions. The shear-thinning viscosity and finite yield stress obtained from the Immerse Boundary Method simulations are in quantitative agreement with experiential results from the literature. In this study, we show that attractive interactions result in yield stress and shear thinning rheology in the suspensions of rigid fibers. This is an important finding, given the ongoing discussion regarding the origin of the yield stress for suspensions of fibers. Finally, the ability of the proposed model to quantitatively predict the rheology is not limited to only shear thinning and yield stress but also extends to normal stresses.

42 ENGINEERING↗

DOE OSTI2023

Direct Numerical Simulation of Transitional and Turbulent Flows Over Multi-Scale Surface Roughness—Part II: The Effect of Roughness on the Performance of a High-Pressure Turbine Blade

Abstract Turbine blades generally present surface roughness introduced in the manufacturing process or caused by in-service degradation, which can have a significant impact on aero-thermal performance. A better understanding of the fundamental physical mechanisms arising from the interaction between the roughness and the turbine flow at engine-relevant conditions can provide insights for the design of blades with improved efficiency and longer operational life. To this end, a high-fidelity numerical framework combining a well-validated solver for direct numerical simulation and a second-order accurate immersed boundary method is employed to predict roughness-induced aero-thermal effects on an LS89 high-pressure turbine (HPT) blade at engine-relevant conditions. Different amplitudes and distributions of surface roughness are investigated and a reference smooth-blade simulation under the same flow conditions is conducted for comparison. Roughness of increasing amplitude progressively shifts the blade suction side boundary layer transition upstream, producing larger values of the turbulent kinetic energy and higher total wake losses. The on-surface data-capturing capabilities of the numerical framework provide direct measurements of the heat flux and the skin friction coefficient, hence offering quantitative information between the surface topology and engineering-relevant performance parameters. This work may provide a benchmark for future numerical studies of turbomachinery flows with roughness.

Engineering↗

DOE OSTI2020

The Heavy Rainfall Mechanism Revealed by a Terrain-Resolving 4DVar Data Assimilation System—A Case Study

In this study, a newly developed terrain-resolving four-dimensional variational (4DVar)-based data assimilation system, Immersed Boundary Method_Variational Doppler Radar Analysis System (IBM_VDRAS), is applied to investigate the mechanisms leading to a heavy precipitation event that occurred in Taiwan during the Southwesterly Monsoon Experiment (SoWMEX) conducted in 2008. The multivariate analyses using IBM_VDRAS and surface observations reveal that the warm and moist southwesterly flow from the ocean decelerates after making landfall, forming a surface convergence zone along the coast, which is further strengthened during the passage of a prefrontal rainband. The flow ascends as it advances inland until reaching the mountains, producing persistent precipitation and the enhancement of evaporative cooling as well as a widespread high pressure zone. A very shallow (<0.4 km) layer of offshore flow can be identified over the southwestern plain, which helps to generate a quasi-stationary convergence zone near the coast. Furthermore, sensitivity studies are carried out to quantify the relative importance of the contributions made by topographic blockage, evaporative cooling, and their nonlinear interaction, to the evolution of this type of convective system. The influence of the topography is identified as the dominant factor in modulating the flow structure of the rainfall system. However, it is the nonlinear interaction between terrain and evaporation that determines the distribution of the temperature and pressure fields.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Evaluation of Turbulence and Dispersion in Multiscale Atmospheric Simulations over Complex Urban Terrain during the Joint Urban 2003 Field Campaign

Abstract This paper evaluates the representation of turbulence and its effect on transport and dispersion within multiscale and microscale-only simulations in an urban environment. These simulations, run using the Weather Research and Forecasting Model with the addition of an immersed boundary method, predict transport and mixing during a controlled tracer release from the Joint Urban 2003 field campaign in Oklahoma City, Oklahoma. This work extends the results of a recent study through analysis of turbulence kinetic energy and turbulence spectra and their role in accurately simulating wind speed, direction, and tracer concentration. The significance and role of surface heat fluxes and use of the cell perturbation method in the numerical simulation setup are also examined. Our previous study detailed the model development necessary for our multiscale simulations, examined model skill at predicting wind speeds and tracer concentrations, and demonstrated that dynamic downscaling from mesoscale to microscale through a sequence of nested simulations can improve predictions of transport and dispersion relative to a microscale-only simulation forced by idealized meteorology. Here, predictions are compared with observations to assess qualitative agreement and statistical model skill at predicting wind speed, wind direction, tracer concentration, and turbulent kinetic energy at locations throughout the city. We also investigate the scale distribution of turbulence and the associated impact on model skill, particularly for predictions of transport and dispersion. Our results show that downscaled large-scale turbulence, which is unique to the multiscale simulations, significantly improves predictions of tracer concentrations in this complex urban environment. Significance Statement Simulations of atmospheric transport and mixing in urban environments have many applications, including pollution modeling for urban planning or informing emergency response following a hazardous release. These applications include phenomena with spatial scales spanning from millimeters to kilometers. Most simulations resolve flow only within the urban area of interest, omitting larger scales of turbulence and regional influences. This study examines a method that resolves both the small and large-scale flow features. We evaluate simulation accuracy by comparing predictions with observations from an experiment involving the release of a tracer gas in Oklahoma City, Oklahoma, with emphasis on correctly modeling turbulent fluctuations. Our results demonstrate the importance of resolving large-scale flow features when predicting transport and dispersion in urban environments.

42 ENGINEERING↗

DOE OSTI2021

Shear thinning rheology in a concentrated suspension of fibers: the role of attractive interactions

Fiber-reinforced composites are ubiquitously encountered in the engineering, automobile, and aerospace industries. Fabrication of these composites requires the mixing of fibers dispersed in a liquid, and the final structure is affected by fiber properties, interactions, and flow fields. A good understanding of the rheology of fiber suspensions can aid in the design and optimization of the fabrication processes. To this end, we simulate the simple shear flow of fiber suspensions by accounting for short range lubrication, van der Waals attractive, electrostatic repulsion interactions, as well as friction between fibers. Direct numerical simulations are performed using the Immersed Boundary Method where the fibers are modeled as flexible slender bodies governed by the Euler-Bernoulli beam theory and the fluid flow is resolved using the Navier-Stokes equations. The simulation results for the suspension viscosity and yield stress are consistent with the experimental data from the literature for polyamide fiber suspensions. The shear-thinning behavior becomes stronger as we increase the magnitude of attractive interactions. Furthermore, we perform a parametric study varying fiber flexibility, volume fraction, aspect ratio, inertia and examine suspension viscosity and yield stress.

Khan, Monsurul↗

DOE OSTI2023

Rheology of dense fiber suspensions: Origin of yield stress, shear thinning, and normal stress differences

We use high-fidelity computational model of fiber suspension to investigate suspension rheology. We investigate the interplay between the hydrodynamic, noncontact attractive and repulsive, and interfiber contact interactions. The shear-thinning viscosity and finite yield stress obtained from the Immerse Boundary Method simulations align quantitatively with experimental findings from the literature. The study demonstrates that attractive interactions lead to both yield stress and shear thinning behavior in rigid fiber suspensions. This discovery holds significance as it contributes to the ongoing debate on the source of yield stress in fiber suspensions. The proposed model is used to quantify normal stresses in addition to shear thinning and yield stress.

Ardekani, Arezoo↗

NASA NTRS1998

Annual Research Briefs, 1998

The topics contained in this progress report are direct numerical simulation of turbulent non-premixed combustion with realistic chemistry; LES of non-premixed turbulent reacting flows with conditional source term estimation; measurements of the three-dimensional scalar dissipation rate in gas-phase planar turbulent jets; direct simulation of a jet diffusion flame; on the use of interpolating wavelets in the direct numerical simulation of combustion; on the use of a dynamically adaptive wavelet collocation algorithm in DNS (direct numerical simulation) of non-premixed turbulent combustion; 2D simulations of Hall thrusters; computation of trailing-edge noise at low mach number using LES and acoustic analogy; weakly nonlinear modeling of the early stages of bypass transition; interactions between freestream turbulence and boundary layers; interfaces at the outer boundaries of turbulent motions; largest scales of turbulent wall flows; the instability of streaks in near-wall turbulence; an implementation of the v(sup 2) - f model with application to transonic flows; heat transfer predictions in cavities; a structure-based model with stropholysis effects; modeling a confined swirling coaxial jet; subgrid-scale models based on incremental unknowns for large eddy simulations; subgrid scale modeling taking the numerical error into consideration; towards a near-wall model for LES of a separated diffuser flow; on the feasibility of merging LES with RANS (Reynolds Averaging Numerical simulation) for the near-wall region of attached turbulent flows; large-eddy simulation of a separated boundary layer; numerical study of a channel flow with variable properties; on the construction of high order finite difference schemes on non-uniform meshes with good conservation properties; development of immersed boundary methods for complex geometries; and particle methods for micro and macroscale flow simulations.

Spinks, Debra↗

NASA NTRS2004

Interaction of a Boundary Layer with a Turbulent Wake

The objective of this grant was to study the transition mechanisms on a flat-plate boundary layer interacting with the wake of a bluff body. This is a simplified configuration presented and designed to exemplify the phenomena that occur in multi-element airfoils, in which the wake of an upstream element impinges on a downstream one. Some experimental data is available for this configuration at various Reynolds numbers. The first task carried out was the implementation and validation of the immersed-boundary method. This was achieved by performing calculations of the flow over a cylinder at low and moderate Reynolds numbers. The low-Reynolds number results are discussed, which is enclosed as Appendix A. The high-Reynolds number results are presented in a paper in preparation for the Journal of Fluid Mechanics. We performed calculations of the wake-boundary-layer interaction at two Reynolds numbers, Re approximately equal to 385 and 1155. The first case is discussed and a comparison of the two calculations is reported. The simulations indicate that at the lower Reynolds number the boundary layer is buffeted by the unsteady Karman vortex street shed by the cylinder. This is shown: long streaky structures appear in the boundary layer in correspondence of the three-dimensionalities in the rollers. The fluctuations, however, cannot be self-sustained due to the low Reynolds-number, and the flow does not reach a turbulent state within the computational domain. In contrast, in the higher Reynolds-number case, boundary-layer fluctuations persist after the wake has decayed (due, in part, to the higher values of the local Reynolds number Re achieved in this case); some evidence could be observed that a self-sustaining turbulence generation cycle was beginning to be established. A third simulation was subsequently carried out at a higher Reynolds number, Re=3900. This calculation gave results similar to those of the Re=l155 case. Turbulence was established at fairly low Reynolds number, as a consequence of the high level of the free-stream perturbation. An instantaneous flow visualization for that case is shown. A detailed examination of flow statistics in the transitional and turbulent regions, including the evolution of the turbulent kinetic energy (TKE) budget and frequency spectra showed the formation and evolution of turbulent spots characteristic of the bypass transition mechanism. It was also observed that the turbulent eddies achieved an equilibrium, fully developed turbulent states first, as evidenced by the early agreement achieved by the terms in the TKE budget with those observed in turbulent flows. Once a turbulent Reynolds stress profile had been established, the velocity profile began to resemble a turbulent one, first in the inner region and later in the outer region of the wall layer. An extensive comparison of the three cases, including budgets, mean velocity and Reynolds stress profiles and flow visualization, is included. The results obtained are also presented.

Piomelli, Ugo↗

NASA NTRS1997

Numerical Simulations Using the Immersed Boundary Technique

The immersed-boundary method can be used to simulate flows around complex geometries within a Cartesian grid. This method has been used quite extensively in low Reynolds-number flows, and is now being applied to turbulent flows more frequently. The technique will be discussed, and three applications of the method will be presented, with increasing complexity. to illustrate the potential and limitations of the method, and some of the directions for future work.

Piomelli, Ugo↗

NASA NTRS2010

Instability of a Supersonic Boundary-Layer with Localized Roughness

A localized 3-D roughness causes boundary-layer separation and (weak) shocks. Most importantly, streamwise vortices occur which induce streamwise (low U, high T) streaks. Immersed boundary method (volume force) suitable to represent roughness element in DNS. Favorable comparison between bi-global stability theory and DNS for a "y-mode" Outlook: Understand the flow physics (investigate "z-modes" in DNS through sinuous spanwise forcing, study origin of the beat in DNS).

Marxen, Olaf↗

NASA NTRS2014

Parallel Adaptive High-Order CFD Simulations Characterizing Cavity Acoustics for the Complete SOFIA Aircraft

This paper presents one-of-a-kind MPI-parallel computational fluid dynamics simulations for the Stratospheric Observatory for Infrared Astronomy (SOFIA). SOFIA is an airborne, 2.5-meter infrared telescope mounted in an open cavity in the aft of a Boeing 747SP. These simulations focus on how the unsteady flow field inside and over the cavity interferes with the optical path and mounting of the telescope. A temporally fourth-order Runge-Kutta, and spatially fifth-order WENO-5Z scheme was used to perform implicit large eddy simulations. An immersed boundary method provides automated gridding for complex geometries and natural coupling to a block-structured Cartesian adaptive mesh refinement framework. Strong scaling studies using NASA's Pleiades supercomputer with up to 32,000 cores and 4 billion cells shows excellent scaling. Dynamic load balancing based on execution time on individual AMR blocks addresses irregularities caused by the highly complex geometry. Limits to scaling beyond 32K cores are identified, and targeted code optimizations are discussed.

Acoustics↗

NASA NTRS2016

Parallel Adjective High-Order CFD Simulations Characterizing SOFIA Cavity Acoustics

This paper presents large-scale MPI-parallel computational uid dynamics simulations for the Stratospheric Observatory for Infrared Astronomy (SOFIA). SOFIA is an airborne, 2.5-meter infrared telescope mounted in an open cavity in the aft fuselage of a Boeing 747SP. These simulations focus on how the unsteady ow eld inside and over the cavity interferes with the optical path and mounting structure of the telescope. A temporally fourth-order accurate Runge-Kutta, and spatially fth-order accurate WENO- 5Z scheme was used to perform implicit large eddy simulations. An immersed boundary method provides automated gridding for complex geometries and natural coupling to a block-structured Cartesian adaptive mesh re nement framework. Strong scaling studies using NASA's Pleiades supercomputer with up to 32k CPU cores and 4 billion compu- tational cells shows excellent scaling. Dynamic load balancing based on execution time on individual AMR blocks addresses irregular numerical cost associated with blocks con- taining boundaries. Limits to scaling beyond 32k cores are identi ed, and targeted code optimizations are discussed.

CFD↗