Numerical modeling and investigation of material mixing and utilization during organic vapor phase deposition
Not provided.
Materials Science↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Direct Numerical Simulation of Multi-Injection Mixing and Ignition in Diesel Engine Environments.
Abstract not provided.
Rieth, Martin↗
Geometry and dynamics of passive scalar structures in compressible turbulent mixing
We present a structure-based numerical analysis of passive scalar mixing in decaying homogeneous isotropic turbulence (DHIT) and shock-turbulence interaction canonical configurations. The analysis focuses on the temporal evolution of ensembles of passive scalar structures, initialized as spheres of different sizes relative to the Taylor microscale. An algorithm is introduced to track the evolution of each individual structure and the interactions with other structures in the ensemble, relating changes in the surface geometry and the underlying physical processes (turbulent transport, scalar dissipation, and shock compression). The tracking algorithm is applied to datasets from shock-capturing direct numerical simulations of DHIT, with Taylor microscale Reynolds number Re λ =40 and turbulence Mach number M t =0.2 , and STI cases in which the turbulence is processed by a shock wave at Mach numbers M = 1.5 and 3.0. Temporal surface convolution increases for initially larger structures, resulting in a higher probability of locally hyperbolic geometries where breakup into smaller structures occurs. Shock-induced deformation of the structures amplifies breakup processes, enhancing mixing, particularly for larger structures. Mixing enhancement by the shock is manifested as an amplification of the surface-averaged scalar gradient, which increases for initially larger structures. The alignment between the scalar gradient and the most extensional strain-rate eigendirection on the scalar isosurfaces also increases across the shock. Larger magnitudes of the scalar gradient and its alignment with the most compressive strain-rate eigendirection correlate with flatter surface regions. Shock-induced structure compression increases the area coverage of flat regions, where the amplification of scalar gradient is localized.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NUMERICAL INVESTIGATION OF FUEL PROPERTY EFFECTS ON MIXED-MODE COMBUSTION IN A SPARK-IGNITION ENGINE
In the present study, mixed-mode combustion of an E30 fuel in a direct-injection spark-ignition engine is numerically investigated at a fuel-lean operating condition using multidimensional computational fluid dynamics (CFD). A fuel surrogate matching Research Octane Number (RON) and Motor Octane Number (MON) of E30 is first developed using neural network based non-linear regression model. To enable efficient 3D engine simulations, a 164-species skeletal reaction mechanism incorporating NO, chemistry is reducedfrom a detailed chemical kinetic model. A hybrid approach that incorporates the G-equation model for tracking turbulentflame front, and the multi-zone well-stirred reactor model for predicting auto-ignition in the end gas, is employed to account for turbulent combustion interactions in the engine cylinder. Predicted in-cylinder pressure and heat release rate traces agree well with experimental measurements. The proposed modelling approach also captures moderated cyclic variability. Two different types of combustion cycles, corresponding to purely deflagrative and mixed-mode combustion, are observed. In contrast to the purely deflagrative cycles, mixed-mode combustion cycles feature early flame propagation followed by end-gas auto-ignition, leading to two distinctive peaks in heat release rate traces. The positive correlation between mixed-mode combustion cycles and early flame propagation is well captured by simulations. With the validated numerical setup, effects of NOx chemistry on mixed-mode combustion predictions are investigated. NOx chemistry is found to promote auto-ignition through residual gas recirculation, while the deflagrative flame propagation phase remains largely unaffected. Local sensitivity analysis is then performed to understand effects of physical and chemical properties of the fuel, i.e., heat of evaporation (HoV) and laminar flame speed (S-L). An increased HoV tends to suppress end-gas auto-ignition due to increased vaporization cooling, while the impact of HoV on flame propagation is insignificant. In contrast, an increased SL is found to significantly promote both flame propagation and auto-ignition. The promoting effect of SL on auto-ignition is not a direct chemical effect; it is rather caused by an advancement of the combustion phasing, which increases compression heating of the end gas.
detailed chemical kinetics↗
Transported PDF Modeling of Compressible Turbulent Reactive Flows by using the Eulerian Monte Carlo Fields Method
Although the transported probability density function (PDF) method has been developed for decades, its application has been mainly focused on the low-Mach number flow problems. This work extends the transported PDF method to compressible flow problems. The Eulerian Monte Carlo fields (EMCF) solution method is employed to solve the transported PDF equation for compressible flow problems. A pseudo stagnation enthalpy is introduced and its stochastic partial differential equation is derived to ensure total energy conservation numerically. A new mixing model called interaction by partial exchange with mean (IPEM) is introduced to expand the available choices of mixing models for the EMCF method. The consistency of the EMCF method is examined for solving the transported PDF equation. Numerical implementation details are discussed, such as the density coupling between the compressible flow solver and the EMCF solver, discretization schemes for the mixing terms and the stochastic terms. The implemented compressible flow solver coupled with the EMCF solver is verified and validated in a series of test cases with increasing level of complexity, ranging from a statistically one-dimensional turbulent mixing layer to a self-excited resonance model rocket combustor. It is observed that in general with the increase of compressibility, there is an increase in the sensitivity of the modeling results to the different models and algorithms. This makes it necessary to develop a thorough understanding of the model sensitivity in order to develop a robust and accurate simulation solver for highly compressible turbulent reactive flows. The thermo-acoustic instability inside the model rocket combustor case is captured reasonably, which demonstrates the overall capability of the developed compressible turbulent combustion solver based on the transported PDF method.
42 ENGINEERING↗
Co-Optimization of Velocity and Charge-Depletion for Plug-In Hybrid Electric Vehicles: Accounting for Acceleration and Jerk Constraints
Abstract Recent advances in vehicle connectivity and automation technologies promote advanced control algorithms that co-optimize the longitudinal dynamics and powertrain operation of hybrid electric vehicles. Typically, a sequential optimization with the vehicle dynamics optimized followed by powertrain optimization is adopted to manage a number of complexities such as the inherent mixed-integer nature of the hybrid powertrain, the numerous state and control variables, the differing time scales of vehicle and powertrain subsystems, time-varying state constraints, and large horizon lengths. Instead, we solve the offline optimization problem in a centralize manner assuming exact knowledge of the lead vehicle's position over the entire trip by applying a discrete-time single shooting-based numerical approach, Discrete Mixed-Integer Shooting (DMIS), including a linearly increasing computational complexity to the problem horizon. In particular, the hierarchical problem structure is exploited to decompose the computationally intensive Hamiltonian minimization step into a set of low-dimensional optimizations. DMIS allows us to compute the direct fuel minimization problem including the vehicle and powertrain dynamics in a centralized manner to its full horizon while systematically tuning weighting factors that penalize passenger discomfort. For the first time, this study reveals that practically implemented sequential optimization exhibits similar fuel optimality as co-optimization when a certain level of passenger comfort is required.
Automation & Control Systems↗
Shock-driven three-fluid mixing with various chevron interface configurations
When a shock wave crosses a density interface, the Richtmyer–Meshkov instability causes perturbations to grow. Richtmyer–Meshkov instabilities arise from the deposition of vorticity from the misaligned density and pressure gradients at the shock front. In many engineering applications, microscopic surface roughness will grow into multi-mode perturbations, inducing mixing between the fluid on either side of an initial interface. Applications often have multiple interfaces, some of which are close enough to interact in the later stages of instability growth. In this study, we numerically investigate the mixing of a three-layer system with periodic zigzag (or chevron) interfaces, calculating the dependence of the width and mass of mixed material on properties such as the shock timing, chevron amplitude, multi-mode perturbation spectrum, density ratio, and shock mach number. The multi-mode case is also compared with a single-mode perturbation. The Flash hydrodynamic code is used to solve the Euler equations in three dimensions with adaptive grid refinement. Key results include a significant increase in mixed mass when changing from a single-mode to a multi-mode perturbation on one of the interfaces. The mixed width is mainly sensitive to the density ratio and chevron amplitude, whereas the mixed mass also depends on the multi-mode spectrum. In conclusion, steeper initial perturbation spectra have lower mixed mass at early times but a greater mixed mass after the reflected shock transits back across the layer.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Numerical coupling of aerosol emissions, dry removal, and turbulent mixing in the E3SM Atmosphere Model version 1 (EAMv1) – Part 1: Dust budget analyses and the impacts of a revised coupling scheme
Abstract. An earlier study evaluating dust life cycle in the Energy Exascale Earth System Model (E3SM) Atmosphere Model version 1 (EAMv1) has revealed that the simulated global mean dust lifetime is substantially shorter when higher vertical resolution is used, primarily due to significant strengthening of dust dry removal in source regions. This paper demonstrates that the sequential splitting of aerosol emissions, dry removal, and turbulent mixing in the model's time integration loop, especially the calculation of dry removal after surface emissions and before turbulent mixing, is the primary reason for the vertical resolution sensitivity reported in that earlier study. Based on this reasoning, we propose a revised numerical process coupling scheme that requires the least amount of code changes, in which the surface emissions are applied before turbulent mixing instead of before dry removal. The revised scheme allows newly emitted particles to be transported aloft by turbulence before being removed from the atmosphere, and hence better resembles the dust life cycle in the real world. Sensitivity experiments show that the revised process coupling substantially weakens dry removal and strengthens vertical mixing in dust source regions. It also strengthens the large-scale transport from source to non-source regions, strengthens dry removal outside the source regions, and strengthens wet removal and activation globally. In transient simulations of the years 2000–2009 conducted using 1∘ horizontal grid spacing, 72 vertical layers, and unchanged tuning parameters of emission strength, the revised process coupling leads to a 40 % increase in the global total dust burden and an increase of dust lifetime from 1.8 to 2.5 d in terms of 10-year averages. Weakened dry removal and increased mixing ratios are also seen for other aerosol species that have substantial surface emissions, although the changes in mixing ratio are considerably smaller for the submicron species than for dust and sea salt. Numerical experiments confirm that the revised coupling scheme significantly reduces the strong and non-physical sensitivities of model results to vertical resolution in the original EAMv1. This provides a motivation for adopting the revised scheme in EAM as well as for further improvements on the simple revision presented in this paper.
54 ENVIRONMENTAL SCIENCES↗
Relativistic levels of mesic atoms
We revisit the derivation of the covariant two-body scalar-fermion equation with a Coulomb interaction, presented in a previous paper. We show that it can be given the formal aspect of a Dirac equation, but for the fact that the eigenvalue is also contained in one of the coefficients and thus it is not linearly included. The discussion of the boundary value problem is therefore different, although some properties of the Dirac equation can be recovered in an approximation bringing back to the concept of reduced mass. We discuss a mixed analytic-numerical method of solution which allows to obtain very accurate results and we calculate the lowest levels, states and QED corrections for pionic and kaonic atoms.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Four-dimensional dynamics of multirotational transition stimulated rotational Raman scattering in air
Stimulated rotational Raman scattering in air is a powerful parasitic process that degrades high intensity laser beams and pulses propagated over significant distances. Conversely, it is used beneficially in the context of Raman lasers. Through this inelastic scattering process, laser photons are converted to higher (anti-Stokes) or lower (Stokes) energies, according to rotational mode transitions in nitrogen and oxygen diatomic molecules. The full wave-mixing problem involves numerous frequencies, and it is consistently assumed that only one rotational mode contributes to the conversion process. We instead present a dynamic 4D multirotational model that is implemented in a parallelized manner within the Virtual Beamline++ optical modeling package allowing high-resolution 4D studies. We highlight the effect that spontaneous emission plays in large and small beam-width setups, even in the highly saturating regime. The weaker transition modes play a large role in the persistent dynamics and can lead to complex spatiotemporal coupling through nonlinear competition of the modes. We highlight how and why these weaker modes persist, how the size and shape of speckle patterns depends highly on the initial beam profile, and how weaker modes can transiently become stronger as a result of such competition.
47 OTHER INSTRUMENTATION↗
Inertia-induced mixing and reaction maximization in laminar porous media flows
Solute transport and biogeochemical reactions in porous and fractured media flows are controlled by mixing, as are subsurface engineering operations such as contaminant remediation, geothermal energy production, and carbon sequestration. Porous media flows are generally regarded as slow, so the effects of fluid inertia on mixing and reaction are typically ignored. Here, we demonstrate through microfluidic experiments and numerical simulations of mixing-induced reaction that inertial recirculating flows readily emerge in laminar porous media flows and dramatically alter mixing and reaction dynamics. An optimal Reynolds number that maximizes the reaction rate is observed for individual pore throats of different sizes. This reaction maximization is attributed to the effects of recirculation flows on reactant availability, mixing, and reaction completion, which depend on the topology of recirculation relative to the boundary of the reactants or mixing interface. Recirculation enhances mixing and reactant availability, but a further increase in flow velocity reduces the residence time in recirculation, leading to a decrease in reaction rate. The reaction maximization is also confirmed in a flow channel with grain inclusions and randomized porous media. Interestingly, the domain-wide reaction rate shows a dramatic increase with increasing Re in the randomized porous media case. This is because fluid inertia induces complex three-dimensional flows in randomized porous media, which significantly increases transverse spreading and mixing. This study shows how inertial flows control reaction dynamics at the pore scale and beyond, thus having major implications for a wide range of environmental systems.
Chen, Michael A. (ORCID:0000000294614710)↗
Numerical eigen-spectrum slicing, accurate orthogonal eigen-basis, and mixed-precision eigenvalue refinement using OpenMP data-dependent tasks and accelerator offload
Performing a variety of numerical computations efficiently and, at the same time, in a portable fashion requires both an overarching design followed by a number of implementation strategies. All of these are exemplified below as we present transitioning the PLASMA numerical library from relying on dependence-driven large tasks to achieving utilization of fine grain tasking and offload to hardware accelerators while keeping its core dependence sets: OpenMP source code pragmas and runtime for most system-level functionality and basic low-level numerical kernels provided directly by hardware vendors or open source projects with vendor contributions. We also present new algorithmic methods and their efficient parallel implementations including fine grained tasking for eigen-spectrum slicing and offload for mixed-precision eigenvalue refinement. We provide performance, scaling, and numerical results showing sizable gains over the available solutions from either the open source and vendor-provided packages.
Luszczek, Piotr↗
Direct Numerical Simulation of Conventional and Alternative Jet Fuel Mixing and Ignition in Compression Ignition Engine Environments.
Abstract not provided.
Rieth, Martin↗
Direct Numerical Simulation of Conventional and Alternative Jet Fuel Mixing and Ignition in Compression Ignition Engine Environments.
Abstract not provided.
Temme, Jacob↗
Numerical coupling of aerosol emissions, dry removal, and turbulent mixing in the E3SM Atmosphere Model version 1 (EAMv1) – Part 2: A semi-discrete error analysis framework for assessing coupling schemes
Abstract. Part 1 (Wan et al., 2024) of this study discusses the motivation and empirical evaluation of a revision to the aerosol-related numerical process coupling in the atmosphere component of the Energy Exascale Earth System Model version 1 (EAMv1) to address the previously reported issue of strong sensitivity of the simulated dust aerosol lifetime and dry removal rate to the model's vertical resolution. This paper complements that empirical justification of the revised scheme with a mathematical justification leveraging a semi-discrete analysis framework for assessing the splitting error of process coupling methods. The framework distinguishes the error due to numerical splitting from the error due to the time integration method(s) used for each individual process. Such a distinction results in a framework that provides an intuitive understanding of the causes of the splitting error. The application of this framework to the dust life cycle in EAMv1 confirms (i) that the original EAMv1 scheme artificially strengthens the effect of dry removal processes and (ii) that the revised splitting reduces that artificial strengthening. While the error analysis framework is presented in the context of the dust life cycle in EAMv1, the framework can be broadly leveraged to evaluate process coupling schemes, both in other physical problems and for any number of processes. This framework will be particularly powerful when the various process implementations support a variety of time integration approaches. Whereas traditional local truncation error approaches require separate consideration of each combination of time integration methods, this framework enables evaluation of coupling schemes independent of particular time integration approaches for each process while still allowing for the incorporation of these specific time integration errors if so desired. The framework also explains how the splitting error terms result from (i) the integration of individual processes in isolation from other processes and (ii) the choices of input state and time step size for the isolated integration of processes. Such a perspective has the potential for the rapid development of alternative coupling approaches that utilize knowledge both about the desired accuracy and about the computational costs of individual processes.
58 GEOSCIENCES↗
Water Mass Transformation Budgets in Finite‐Volume Generalized Vertical Coordinate Ocean Models
Water Mass Transformation (WMT) theory provides conceptual tools that in principle enable innovative analyses of numerical ocean models; in practice, however, these methods can be challenging to implement and interpret, and therefore remain under-utilized. Our aim is to demonstrate the feasibility of diagnosing all terms in the water mass budget and to exemplify their usefulness for scientific inquiry and model development by quantitatively relating water mass changes, overturning circulations, boundary fluxes, and interior mixing. We begin with a pedagogical derivation of key results of classical WMT theory. We then describe best practices for diagnosing each of the water mass budget terms from the output of Finite-Volume Generalized Vertical Coordinate (FV-GVC) ocean models, including the identification of a non-negligible remainder term as the spurious numerical mixing due to advection scheme discretization errors. We illustrate key aspects of the methodology through the analysis of a polygonal region of the Greater Baltic Sea in a regional demonstration simulation using the Modular Ocean Model v6 (MOM6). We verify the convergence of our WMT diagnostics by brute-force, comparing time-averaged (“offline”) diagnostics on various vertical grids to timestep-averaged (“online”) diagnostics on the native model grid. Finally, we briefly describe a stack of xarray-enabled Python packages for evaluating WMT budgets in FV-GVC models (culminating in the new xwmb package), which is intended to be model-agnostic and available for community use and development.
54 ENVIRONMENTAL SCIENCES↗
Experimental modal analysis of SSR1 cryomodule for numerical model tuning and validation
The present activity aims to test the Cryomodule SSR1 to validate the corresponding mixed multibody-finite element numerical model and to determine the range of frequencies in which the first natural modes of the structure lie. The experimental activity consisted of a hammer test of the cryomodule at an early assembly stage at which the internal parts, constituting the cold mass, are accessible and, thus, many accelerometers can be attached to the beam string. The comparison between the experimental results obtained for the sub-assembly and the numerical results obtained for the corresponding sub-model, derived from the previously developed complete model, allowed to assess the validity of the numerical model and to get feedback on the effectiveness of the placement of the sensors in capturing the dynamic response of the system during transportation.
43 PARTICLE ACCELERATORS↗
A buoyancy–shear–drag-based turbulence model for Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz mixing
A phenomenological turbulence model for Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz instability-induced mixing is developed using a general buoyancy–shear–drag model. Analytic solutions to the simplified model equations corresponding to each instability are derived separately, which are then used to calibrate the model coefficients to predict specific values of the mixing layer growth parameters and exponents. The buoyancy-shear–drag equations for the bubble and spike mixing layer widths are then solved numerically, and a turbulent diffusivity (or viscosity) is constructed dimensionally as the product of the mixing layer width, h, and its time-derivative, dh/dt. Surrogate turbulent fields are then constructed by multiplying a presumed, approximate self-similar spatial profile by appropriate functions of h and dh/dt. Using several simplifying approximations, the turbulent diffusion equations satisfied by the mean mass fraction and mean shear velocity are solved analytically in a reference frame moving with the mean advection velocity, and it is shown that the mean fields evolve in space and time as expected. The explicit modeling and solution of turbulent transport equations (e.g., for the turbulent kinetic energy and its dissipation rate or a lengthscale) are not required. By using separate equations for the bubble and spike evolution, the model naturally captures the asymmetry induced by an increasing density contrast between the heavy and light fluids. The model also includes molecular dissipation and diffusion, and therefore, can describe transition to fully-developed turbulence if the initial turbulent diffusivity/viscosity is much smaller than the molecular diffusivity/viscosity. This model is applied to constant-acceleration Rayleigh–Taylor, impulsively reshocked Richtmyer–Meshkov, and variable-density Kelvin–Helmholtz mixing layers to demonstrate its utility. It is shown that the numerical solutions of the model calibrated using specific values of the instability growth parameters and exponents: (1) produces mixing layer widths in agreement with the expected self-similar growth power laws; (2) gives spatiotemporal profiles of turbulent fields that are expected and consistent with previous results; (3) predicts the expected power-law growths and decays of the spatially-integrated turbulent fields, and; (4) gives spatiotemporal profiles of the mean fields that are expected and consistent with previous results. This relatively simple model can be implemented numerically, and is expected to be useful for fundamental as well as astrophysical and inertial confinement fusion applications.
42 ENGINEERING↗