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LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

Radhakrishnan, Krishnan↗

Towards the design of nature-inspired materials: Impact of complex pore morphologies via higher-order homogenization

Even though the development of novel materials that mimic nature is widely used in a variety of engineering and scientific fields, the relationship between effective material properties and underlying, often complex pore morphology is still not fully understood. To address this knowledge gap and accelerate the development of novel nature-inspired materials, this paper adopts a higher-order asymptotic homogenization method to numerically investigate the effect of complex micropore morphology on the effective mechanical properties of a porous system. Specifically, we create unique pore morphologies with varying levels of complexity that serve as a more realistic representation of natural materials. Here, we then use the second-order homogenization method to capture the role of pore size, shape, orientation, and distribution on effective properties. By creating different pore morphologies, we systematically studied the relationship between morphology and effective mechanical properties. The results highlight the necessity of higher-order parameters to fully capture the role of realistic pore morphologies on effective mechanical properties and provide a path forward in the design of nature-inspired materials.

36 MATERIALS SCIENCE↗

Modeling the pressure-dilatation correlation

It is generally accepted that pressure dilatation, which is an additional compressibility term in turbulence transport equations, may be important for high speed flows. Recent direct simulations of homogeneous shear turbulence have given concrete evidence that the pressure dilatation is important insofar that it contributes to the reduced growth of turbulent kinetic energy due to compressibility effects. The problem of modeling pressure dilatation is addressed. A component of the pressure dilatation is isolated which exhibits temporal oscillations and, using direct numerical simulations of homogeneous shear turbulence and isotropic turbulence, show that it has a negligible contribution to the evolution of turbulent kinetic energy. Then, an analysis for the case of homogeneous turbulence is performed to obtain a model for the nonoscillatory pressure dilatation. This model algebraically relates the pressure dilatation to quantities traditionally obtained in incompressible turbulence closures. The model is validated by direct comparison with the pressure dilatation data obtained from the simulations.

Sarkar, S.↗

Turbulence modeling and experiments

The best way of verifying turbulence is to do a direct comparison between the various terms and their models. The success of this approach depends upon the availability of the data for the exact correlations (both experimental and DNS). The other approach involves numerically solving the differential equations and then comparing the results with the data. The results of such a computation will depend upon the accuracy of all the modeled terms and constants. Because of this it is sometimes difficult to find the cause of a poor performance by a model. However, such a calculation is still meaningful in other ways as it shows how a complete Reynolds stress model performs. Thirteen homogeneous flows are numerically computed using the second order closure models. We concentrate only on those models which use a linear (or quasi-linear) model for the rapid term. This, therefore, includes the Launder, Reece and Rodi (LRR) model; the isotropization of production (IP) model; and the Speziale, Sarkar, and Gatski (SSG) model. Which of the three models performs better is examined along with what are their weaknesses, if any. The other work reported deal with the experimental balances of the second moment equations for a buoyant plume. Despite the tremendous amount of activity toward the second order closure modeling of turbulence, very little experimental information is available about the budgets of the second moment equations. Part of the problem stems from our inability to measure the pressure correlations. However, if everything else appearing in these equations is known from the experiment, pressure correlations can be obtained as the closing terms. This is the closest we can come to in obtaining these terms from experiment, and despite the measurement errors which might be present in such balances, the resulting information will be extremely useful for the turbulence modelers. The purpose of this part of the work was to provide such balances of the Reynolds stress and heat flux equations for the buoyant plume.

Shabbir, Aamir↗

Homogeneous turbulence subjected to mean flow with elliptic streamlines

Direct numerical simulations are performed for homogeneous turbulence with a mean flow having elliptic streamlines. This flow combines the effects of rotation and strain on the turbulence. Qualitative comparisons are made with linear theory for cases with high Rossby number. The nonlinear transfer process is monitored using a generalized skewness. In general, rotation turns off the nonlinear cascade; however, for moderate ellipticities and rotation rates the nonlinear cascade is turned off and then reestablished. Turbulence statistics of interest in turbulence modeling are calculated, including full Reynolds stress budgets.

Blaisdell, G. A.↗

Low-frequency waves in a high-beta collisionless plasma Polarization, compressibility and helicity

This paper considers the linear theory of waves near and below the ion cyclotron frequency in an isothermal electron-ion Vlasov plasma which is isotropic, homogeneous and magnetized. Numerical solutions of the full dispersion equation for the magnetosonic/whistler and Alfven/ion cyclotron modes at beta(i) = 1.0 are presented, and the polarizations, compressibilities, helicities, ion Alfven ratios and ion cross-helicities are exhibited and compared. At sufficiently large beta(i) and theta, the angle of propagation with respect to the magnetic field, the real part of the polarization of the Alfven/ion cyclotron wave changes sign, so that, for such parameters, this mode is no longer left-hand polarized. The Alfven/ion cyclotron mode becomes more compressive as the wavenumber increases, whereas the magnetosonic/whistler becomes more compressive with increasing theta.

Gary, S. P.↗

Direct numerical simulation of buoyantly driven turbulence

Numerical simulations of homogeneous turbulence subject to buoyant forcing were performed. The presence of a mean temperature gradient combined with a gravitational field results in a forcing term in the momentum equations. The development of the turbulence was studied and compared to the decay of similar fields in the absence of gravity. In the buoyantly driven field, the vorticity is preferentially aligned with the intermediate eigenvector of the strain-rate tensor and the local temperature gradient is more likely to be aligned with the most compressive eigenvector. These relationships are qualitatively similar to those observed in previous shear flow results studied by Ashurst (1987). A tensor diffusivity model for passive scalar transport developed from shear flow results in Rogers, Moin, and Reynolds (1986) also predicts this buoyant scalar transport, indicating that the relationship between the scalar flux and the Reynolds stress is similar in both flows.

Ashurst, William T.↗

Renormalization group analysis of anisotropic diffusion in turbulent shear flows

The renormalization group is applied to compute anisotropic corrections to the scalar eddy diffusivity representation of turbulent diffusion of a passive scalar. The corrections are linear in the mean velocity gradients. All model constants are computed theoretically. A form of the theory valid at arbitrary Reynolds number is derived. The theory applies only when convection of the velocity-scalar correlation can be neglected. A ratio of diffusivity components, found experimentally to have a nearly constant value in a variety of shear flows, is computed theoretically for flows in a certain state of equilibrium. The theoretical value is well within the fairly narrow range of experimentally observed values. Theoretical predictions of this diffusivity ratio are also compared with data from experiments and direct numerical simulations of homogeneous shear flows with constant velocity and scalar gradients.

Rubinstein, Robert↗

Similarity of organized structures in turbulent shear flows

Recent analysis of databases generated by direct numerical simulations of homogeneous turbulent shear flows have revealed the presence of coherent structures similar to those in turbulent boundary layers. In this paper these findings and tentative conclusions on their significance are discussed.

Moin, Parviz↗

The pressure-dilatation correlation in compressible flows

Simulations of simple compressible flows have been performed to enable the direct estimation of the pressure-dilatation correlation. The generally accepted belief that this correlation may be important in high-speed flows has been verified by the simulations. The pressure-dilatation correlation is theoretically investigated by considering the equation for fluctuating pressure in an arbitrary compressible flow. This leads to the isolation of a component of the pressure-dilatation that exhibits temporal oscillations on a fast time scale. Direct numerical simulations of homogeneous shear turbulence and isotropic turbulence show that this fast component has a negligible contribution to the evolution of turbulent kinetic energy. Then, an analysis for the case of homogeneous turbulence is performed to obtain a formal solution for the nonoscillatory pressure-dilatation. Simplifications lead to a model that algebraically relates the pressure-dilatation to quantities traditionally obtained in incompressible turbulence closures. The model is validated by direct comparison with the simulations.

Sarkar, S.↗

Direct numerical simulations of turbulent non-premixed methane-air flames modeled with reduced kinetics

Turbulent non-premixed stoichiometric methane-air flames modeled with reduced kinetics have been studied using the direct numerical simulation approach. The simulations include realistic chemical kinetics, and the molecular transport is modeled with constant Lewis numbers for individual species. The effect of turbulence on the internal flame structure and extinction characteristics of methane-air flames is evaluated. Consistent with earlier DNS with simple one-step chemistry, the flame is wrinkled and in some regions extinguished by the turbulence, while the turbulence is weakened in the vicinity of the flame due to a combination of dilatation and an increase in kinematic viscosity. Unlike previous results, reignition is observed in the present simulations. Lewis number effects are important in determining the local stoichiometry of the flame. The results presented in this work are preliminary but demonstrate the feasibility of incorporating reduced kinetics for the oxidation of methane with direct numerical simulations of homogeneous turbulence to evaluate the limitations of various levels of reduction in the kinetics and to address the formation of thermal and prompt NO(x).

Card, J. M.↗

Universal Two-Phase Convection Heat Transfer Correlations for Cryogenic Pipe Chilldown

This paper presents a set of universal two-phase convection heat transfer correlations for modeling boiling heat transfer during pipe chilldown fit over the widest available range of cryogenic fluids and thermodynamic conditions. The correlations improve upon prior correlations that were developed separately for liquid nitrogen (LN2) and liquid hydrogen (LH2) pipe quenching datasets. The new correlations include equations to calculate the single-phase vapor heat transfer, film boiling heat transfer, transition boiling heat transfer, nucleate boiling heat transfer, single-phase liquid heat transfer, bulk vapor temperature during high quality film boiling, Leidenfrost temperature, critical heat flux, critical heat flux temperature, and the onset of nucleate boiling temperature. The correlations were validated against LH2, LN2, liquid methane, liquid oxygen, and liquid argon pipe quenching datasets. The eight datasets cover the following parameter ranges: pipe lengths of 0.1 to 6.5m; outer pipe diameters of 12.7 to 25.4 mm; pipe wall thicknesses from 0.51 to 1.64 mm; flow directions of upward, downward, and horizontal; gravity levels of 1g and 0g±0.01g. A numerical model assumes homogeneous mixing between the vapor and liquid and implicitly integrates the coupled energy equations for the pipe and fluid, as well as continuity for the fluid. The model was used to estimate the equilibrium quality and fluid mass accumulation along the pipes during chilldown from estimates of the fluid-pipe heat transfer extracted from temperature measurements. The correlations can be implemented in lumped parameter codes such as SINDA/FLUINT and the Generalized Fluid System Simulation Program (GFSSP) to improve the accuracy of chilldown time and chilldown boiloff mass predictions. Such predictions are useful for designing ground or in-space cryogenic liquid transfer systems.

Universal Correlations↗

Numerical study of an explosion in a non-homogeneous medium with and without magnetic fields

A version of the two step Lax-Wendroff difference method with second order accuracy is used to seek solutions of the unsteady magnetohydrodynamic (MHD) equations for the study of an explosion in a non-homogeneous medium with and without magnetic fields. The explosion is initiated by introducing a finite amount of energy in a small volume of gas which leads to an instantaneous increase of gas temperature. Two types of magnetic field configurations (i.e. open and closed) are considered to illustrate the dependence and differences of magnetic and a non-magnetic flow motion. Numerical results show the strong dependence of induced MHD flow field on the magnetic field configuration and strength. The development and decay of the fast and slow MHD shock waves, as well as the ordinary gasdynamic shock waves, are also represented well by the present computer simulations. In conclusion, we have demonstrated that the numerical scheme we have used is a reliable one for studying 2-dimensional MHD problems in non-homogeneous medium.

Han, S. M.↗

Broken Ergodicity in MHD Turbulence in a Spherical Domain

Broken ergodicity (BE) occurs in Fourier method numerical simulations of ideal, homogeneous, incompressible magnetohydrodynamic (MHD) turbulence. Although naive statistical theory predicts that Fourier coefficients of fluid velocity and magnetic field are zero-mean random variables, numerical simulations clearly show that low-wave-number coefficients have non-zero mean values that can be very large compared to the associated standard deviation. In other words, large-scale coherent structure (i.e., broken ergodicity) in homogeneous MHD turbulence can spontaneously grow out of random initial conditions. Eigenanalysis of the modal covariance matrices in the probability density functions of ideal statistical theory leads to a theoretical explanation of observed BE in homogeneous MHD turbulence. Since dissipation is minimal at the largest scales, BE is also relevant for resistive magnetofluids, as evidenced in numerical simulations. Here, we move beyond model magnetofluids confined by periodic boxes to examine BE in rotating magnetofluids in spherical domains using spherical harmonic expansions along with suitable boundary conditions. We present theoretical results for 3-D and 2-D spherical models and also present computational results from dynamical simulations of 2-D MHD turbulence on a rotating spherical surface. MHD turbulence on a 2-D sphere is affected by Coriolus forces, while MHD turbulence on a 2-D plane is not, so that 2-D spherical models are a useful (and simpler) intermediate stage on the path to understanding the much more complex 3-D spherical case.

Shebalin, John V.↗

The nonlinear Galerkin method: A multi-scale method applied to the simulation of homogeneous turbulent flows

Using results of Direct Numerical Simulation (DNS) in the case of two-dimensional homogeneous isotropic flows, the behavior of the small and large scales of Kolmogorov like flows at moderate Reynolds numbers are first analyzed in detail. Several estimates on the time variations of the small eddies and the nonlinear interaction terms were derived; those terms play the role of the Reynolds stress tensor in the case of LES. Since the time step of a numerical scheme is determined as a function of the energy-containing eddies of the flow, the variations of the small scales and of the nonlinear interaction terms over one iteration can become negligible by comparison with the accuracy of the computation. Based on this remark, a multilevel scheme which treats differently the small and the large eddies was proposed. Using mathematical developments, estimates of all the parameters involved in the algorithm, which then becomes a completely self-adaptive procedure were derived. Finally, realistic simulations of (Kolmorov like) flows over several eddy-turnover times were performed. The results are analyzed in detail and a parametric study of the nonlinear Galerkin method is performed.

Debussche, A.↗

Automated Symbolic Upscaling: 2. Model Generation for Extended Applicability Regimes

Abstract In this second part of the two paper series, we detail an algorithmic procedure for systematically implementing the generalized closure form strategy presented in Part 1. This strategy extends the applicability of homogenized models with respect to classical homogenization theory, as demonstrated in Part 1 where upscaled models are rigorously derived in moderately reactive physical regimes. After encoding the algorithm into Symbolica, an automated upscaling framework, we upscale two reactive mass transport problems and numerically validate the resulting nonlinear homogenized models by showing the absolute error estimates predicted by homogenization theory are satisfied. In both problems, nontrivial closure forms and closure problems are automatically formulated using the encoded strategy with no human interaction, nor prior knowledge regarding the closure required for the systems. We hope these demonstrations spark further interest in automated analytical frameworks for multiscale modeling, as such capabilities are invaluable for generating rigorous multiscale models of complex phenomena in porous media.

Pietrzyk, Kyle↗

Results of the Micromorphic Upscaling Workflow for the PSAAP III Year 3 Report

Predicting the mechanical response and failure of heterogeneous materials has proven difficult. Multiscale numerical methods based in higher order continuum theories attempt to bridge the gap between microscale and macroscale structural behavior. Micromorphic continuum theories have shown promise. The Tardigrade software package is an implementation of Eringen’s micromorphic continuum theory with capabilities to support multiscale material modeling workflows. These include homogenization through the Micromorphic Filter, calibration of micromorphic material models, and macroscale simulation in Tardigrade-MOOSE. This work discusses micromorphic upscaling efforts of the University of Colorado Boulder PSAAP III multidisciplinary simulation center (MSC). Verification studies are presented that compare the accuracy of the upscaling workflow with analytical solutions for a trivial stress state and homogeneous material using direct numerical simulations (DNS) conducted in the Ratel finite element method (FEM) and GEOS material point method (MPM) codes. These verification studies consider upscaling using the Micromorphic Filter for a “single filter domain”. Finally, DNS of a heterogeneous composite material is upscaled using a “multiple filter domain” method.

36 MATERIALS SCIENCE↗

Albedos of homogeneous semi-infinite canopies - Comparison of two-stream analytic and numerical solutions

The albedo of plant canopies is treated as a problem in radiative transfer. Albedos calcualted from an iterative multistream numerical model are compared with those calculated with an analytic two-stream solution. With the assumption of a randomly homogeneous distribution of leaf positions and orientations and isotropic scattering by individual leaves, the single-scattering albedo of the canopy can be found analytically. This single-scattering solution is incorporated into the two-stream solution and used to benchmark the multistream numerical model in the single-scattering limit. Relative errors so established in the multistream model are O(0.3 percent) or less. The two-stream model is also found to be remarkably accurate, with the error in multiply scattered radiation O(5 percent) or less, corresponding to absolute errors in visible albedo of less than 0.001 and near-infrared albedo of less than or equal to 0.01. Thus the two-stream model should be adequate for many purposes, such as climate modeling, provided the assumptions of homogeneous canopy and isotropic scattering are not too unrealistic.

Dickinson, Robert E.↗