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DOE OSTI2024

Advances in laser-based bremsstrahlung x-ray sources. I. Optimizing laser-accelerated electrons

In this work, we have performed a suite of kinetic simulations of relativistic laser–plasma interaction under settings relevant to recent and planned experiments on a variety of laser systems. The goal of the study is to illuminate the physics of laser–target coupling and to provide guidance for how to optimize these sources for applications. It is shown that the production of relativistic electrons is maximized when conditions of relativistic induced transparency (RIT) in dense plasmas can be achieved over a large interaction volume at the time of arrival of most intense part of the laser pulse. RIT is shown to enhance both the numbers of relativistic electrons and the energies of the electrons, leading to an increased x-ray dose. A variety of approaches to enhancing laser–target coupling are considered. These include optimizing the effects of low-density pre-plasma (arising either from finite laser pedestal or from the use of foam coatings) and of modifying the laser focusing geometry to reduce effects of filamentation and self-focusing. Evidence of a novel approach to achieving stable laser propagation over distances of tens of micrometers in a plasma gradient is also presented. These conditions coincide with plasma and laser conditions explored in recent experiments on the Omega EP laser system and compare favorably with an analytic criterion for stable laser propagation in relativistically underdense plasma obtained from a nonlinear Wentzel–Kramers–Brillouin analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Reexamining the relation between the binding energy of finite nuclei and the equation of state of infinite nuclear matter

The energy density is calculated in coordinate space for 12 C, 40 Ca, 48 Ca, and 208 Pb using a dispersive optical model constrained by all relevant data including the corresponding energy of the ground state. The energy density of 8 Be is also calculated using the Green’s function Monte-Carlo method employing the Argonne/Urbana two and three-body interactions. The nuclear interior minimally contributes to the total binding energy due to the 4πr 2 phase space factor. Thus, the volume contribution to the energy in the interior is not well constrained. The dispersive-optical-model energy densities are in good agreement with ab initio self-consistent Green’s function calculations of infinite nuclear matter restricted to treat only short-range and tensor correlations. These results call into question the degree to which the equation of state for nuclear matter is constrained by the empirical mass formula. In particular, the results in this work indicate that saturated nuclear matter does not require the canonical value of 16 MeV binding per particle but only about 13-14 MeV when the interior of 208 Pb is considered.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Thermoelastic properties of tungsten at simultaneous high pressure and temperature

In this work, the compressional ( P ) and shear wave velocities ( S ) and unit cell volumes (densities) of polycrystalline tungsten (W) have been measured simultaneously up to 10.5 GPa and 1073 K using ultrasonic interferometry in conjunction with x-ray diffraction and x-radiography techniques. Thermoelastic properties of W were derived using different methods. We obtained the isothermal bulk modulus K T 0 = 310.3(1.5) GPa, its pressure derivative K ' T 0 = 4.4(3), its temperature derivative at constant pressure ( ∂ K T / ∂ T ) P = – 0.0138 ( 1 ) GPa K – 1 and at constant volume ( ∂ K T / ∂ T ) V = – 0.0050 GPa K – 1 , the thermal expansion α ( 0, T ) = 1.02(27) × 10 –5 + 7.39(3.2) × 10 –9 T (K –1 ), as well as the pressure derivative of thermal expansion ( ∂ α / ∂ P ) T = – 1.44 ( 1 ) × 10 – 7 K – 1 GP a – 1 based on the high-temperature Birch–Murnaghan equation of state (EOS), the Vinet EOS, and thermal pressure approach. Finite strain analysis allowed us to derive the elastic properties and their pressure/temperature derivatives independent of the choice of pressure scale. A least-squares fitting yielded K S 0 = 314.5(2.5) GPa, K S 0 ' = 4.45(9), (∂ K S /∂ T ) P = – 0.0076(6) GPa K –1 , G 0 = 162.4(9) GPa, G 0 ' = 1.8(1), (∂ G /∂ T ) P = – 0.0175(9) GPa K –1 , and α 298 K = 1.23 × 10 – 5 K – 1 . Fitting current data to the Mie–Grüneisen–Debye EOS with derived θ 0 = 383.4 K yielded γ 0 = 1.81 ( 6 ) and q = 0.3 . The thermoelastic parameters obtained from various approaches are consistent with one another and comparable with previous results within uncertainties. Our current study provides a complete and self-consistent dataset for the thermoelastic properties of tungsten at high P – T conditions, which is important to improve the theoretical modeling of these materials under dynamic conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Detectability of subsolar mass neutron stars through a template bank search

Here, we study the detectability of gravitational-wave signals from subsolar-mass binary neutron star systems by the current generation of ground-based gravitational-wave detectors. We find that finite size effects from large tidal deformabilities of the neutron stars and lower merger frequencies can significantly impact the sensitivity of the detectors to these sources. By simulating a matched-filter based search using injected binary neutron star signals with tidal deformabilities derived from physically motivated equations of state, we calculate the reduction in sensitivity of the detectors. We conclude that the loss in sensitive volume can be as high as 78.4% for an equal mass binary system of chirp mass 0.17M ⊙ , in a search conducted using binary black hole template banks. We use this loss in sensitive volume, in combination with the results from the search for subsolar-mass binaries conducted on data collected by the LIGO-Virgo observatories during their first three observing runs, to obtain a conservative upper limit on the merger rate of subsolar-mass binary neutron stars. Since the discovery of a low-mass neutron star would provide new insight into formation mechanisms of neutron stars and further constrain the equation of state of dense nuclear matter, our result merits a dedicated search for subsolar-mass binary neutron star signals.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Detecting anomalous sequences in electronic health records using higher-order tensor networks

Detecting anomalous sequences is an integral part of building and protecting modern large-scale health information technology (HIT) systems. These HIT systems generate a large volume of records of patients’ state and significant events, which provide a valuable resource to help improve clinical decisions, patient care processes, and other issues. However, detecting anomalous sequences in electronic health records (EHR) remains a challenge in healthcare applications for several reasons, including imbalances in the data, complexity of relationships between events in the sequence, and the curse of dimensionality. Conventional anomaly detection methods use the finite sequence of events to discriminate sequences. They fail to incorporate salient event details under variable higher-order dependencies (e.g., duration between events) that can provide better discrimination of sequences in their models. To address this problem, we propose event sequence and subsequence anomaly detection algorithms that (1) use network-based representations of interactions in the data, (2) account for variable higher-order dependencies in the data, and (3) incorporate events duration for adequate discrimination of the data. The proposed approach identifies anomalies by monitoring the change in the graph after the test sequence is removed from the network. The change is quantified using graph distance metrics so that dramatic changes in the network can be attributed to the removed sequence. Furthermore, the proposed subsequence algorithm recommends plausible paths and salient information for the detected anomalous subsequences. Our results show that the proposed event sequence anomaly detection algorithm outperforms the baseline methods for both synthetic data and real-world EHR data.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2021

Thermomechanical Microstructural Predictions of Fracture Nucleation of Zircaloy-4 Alloys With δ and ε Hydride Distributions

Abstract A crystalline dislocation-density formulation that was incorporated with a nonlinear finite-element (FE) method was utilized to understand and to predict the thermomechanical behavior of an hexagonal closest packed (h.c.p.) zircaloy system with hydrides with either face-centered cubic (f.c.c.) or body-centered cubic (b.c.c.) hydrides. This formulation was then used with a recently developed fracture methodology that is adapted for finite inelastic strains and multiphase crystalline systems to understand how different microstructurally based fracture modes nucleate and propagate. The interrelated microstructural characteristics of the different crystalline hydride and matrix phases with the necessary orientation relationships (ORs) have been represented, such that a detailed physical understanding of fracture nucleation and propagation can be predicted for the simultaneous thermomechanical failure modes of hydride populations and the matrix. The effects of volume fraction, morphology, crystalline structure, and orientation and distribution of the hydrides on simultaneous and multiple fracture modes were investigated for radial, circumferential, and mixed distributions. Another key aspect was accounting for temperatures changes due to the effects of thermal conduction and dissipated plastic work and their collective effects on fracture. For hydrided aggregates subjected to high temperatures, thermal softening resulted in higher ductility due to increased dislocation-density activity, which led to higher shear strain accumulation and inhibited crack nucleation and growth. The predictions provide validated insights into why circumferential hydrides are more fracture-resistant than radial hydrides for different volume fractions and thermomechanical loading conditions.

Engineering↗

DOE OSTI2020

A numerical study of the meso-structure variability in the compaction process of prepreg platelet molded composites

Compaction deformations in a thermoplastic composite system molded from chopped prepreg platelets were analyzed to obtain statistical distributions of local distortions that define the final consolidated meso-structure. This study provides an insight into and allows quantification of the intrinsic geometric variability of the composite meso-structure that controls the variability of the effective composite mechanical properties. A two-phase viscoelastic finite element model was utilized to treat the behavior of molten prepreg platelets, which were assumed to be incompressible and inextensible in the fiber direction during processing. A two-step simulation procedure with discretely modeled platelets and platelet-to-platelet contacts is proposed. The analysis begins with a drop simulation of the uncontrolled material deposition followed by a 3D finite element analysis of the preform compaction and bulk material flow. The proposed model provides a method for generating a composite meso-structure ab initio starting from a statistical sampling of the initial conditions for platelet deposition. The predicted platelet thickness distribution, intra-platelet fiber waviness and out-of-plane platelet undulations were found to be in good agreement with experimental measurements. An estimate of the volume of resin pockets was inferred from the compaction simulation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Modelling the brittle failure of graphite induced by the controlled impact of runaway electrons in DIII-D

The thermo-mechanical response of an ATJ graphite sample to controlled runaway electron (RE) dissipation, realized in DIII-D, is modelled with a novel work-flow that features the RE orbit code KORC, the Monte Carlo particle transport code Geant4 and the finite element multiphysics software COMSOL. KORC provides the RE striking positions and momenta, Geant4 calculates the volumetric energy deposition and COMSOL simulates the thermoelastic response. Brittle failure is predicted according to the maximum normal stress criterion, which is suitable for ATJ graphite owing to its linear elastic behavior up to fracture and its isotropic mechanical properties. Measurements of the conducted energy, damage topology, explosion timing and blown-off material volume, impose a number of empirical constraints that suffice to distinguish between different RE impact scenarios and to identify RE parameters which provide the best match to the observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

High order interpolation of magnetic fields with vector potential reconstruction for particle simulations

We propose a method for interpolating divergence-free continuous magnetic fields via vector potential reconstruction using Hermite interpolation, which ensures high-order continuity for applications requiring adaptive, high-order ordinary differential equation (ODE) integrators, such as the Dormand-Prince method. The method provides C(m) continuity and achieves high-order accuracy, making it particularly suited for particle trajectory integration and Poincaré section analysis under optimal integration order and timestep adjustments. Through numerical experiments, we demonstrate that the Hermite interpolation method preserves volume and continuity, which are critical for conserving toroidal canonical momentum and magnetic moment in guiding center simulations, especially over long-term trajectory integration. Furthermore, we analyze the impact of insufficient derivative continuity on Runge-Kutta schemes and show how it degrades accuracy at low error tolerances, introducing discontinuity-induced truncation errors. Lastly, we demonstrate performant Poincaré section analysis in two relevant settings of field data collocated from finite element meshes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

An immersed interface method for the 2D vorticity-velocity Navier-Stokes equations with multiple bodies

We present an immersed interface method for the vorticity-velocity form of the 2D Navier Stokes equations that directly addresses challenges posed by nonconvex immersed bodies, multiply connected domains, and the calculation of force distributions on immersed surfaces. The immersed interface method is re-interpreted as a polynomial extrapolation of flow quantities and boundary conditions into the immersed solid bodies, reducing computational cost and enabling simulations with nonconvex bodies that could not be discretized with previous immersed interface methods. In the flow, the vorticity transport equation is discretized using a conservative finite difference scheme and explicit Runge-Kutta time integration. The velocity reconstruction problem is transformed to a scalar Poisson equation that is discretized with conservative finite differences, and solved using an FFT-accelerated iterative algorithm. The use of conservative differencing throughout leads to exact enforcement of a discrete Kelvin's theorem, allowing for simulations with multiply connected domains and outflow boundaries that have challenged other immersed interface vortex methods. We also explore novel methods for recovering time-dependent pressure distributions on immersed bodies within a vorticity-based method and present a novel control volume formulation for recovering aerodynamic moments from only the vorticity and velocity fields. The method achieves second order spatial accuracy and third order temporal accuracy, and is validated on a variety of 2D flows in internal and free-space domains.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Multi-fidelity Uncertainty Quantification for Homogenization Problems in Structure-Property Relationships from Crystal Plasticity Finite Elements

Crystal plasticity finite element method (CPFEM) has been an integrated computational materials engineering (ICME) workhorse to study materials behaviors and structure-property relationships for the last few decades. These relations are mappings from the microstructure space to the materials properties space. Due to the stochastic and random nature of microstructures, there is always some uncertainty associated with materials properties, for example, in homogenized stress-strain curves. For critical applications with strong reliability needs, it is often desirable to quantify the microstructure-induced uncertainty in the context of structure-property relationships. However, this uncertainty quantification (UQ) problem often incurs a large computational cost because many statistically equivalent representative volume elements (SERVEs) are needed. In this article, we apply a multi-level Monte Carlo (MLMC) method to CPFEM to study the uncertainty in stress-strain curves, given an ensemble of SERVEs at multiple mesh resolutions. By using the information at coarse meshes, we show that it is possible to approximate the response at fine meshes with a much reduced computational cost. We focus on problems where the model output is multi-dimensional, which requires us to track multiple quantities of interest (QoIs) at the same time. In conclusion, our numerical results show that MLMC can accelerate UQ tasks around 2.23x, compared to the classical Monte Carlo (MC) method, which is widely known as ensemble average in the CPFEM literature.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Isomerization kinetics of azobenzene crosslinked to a liquid crystal polymer network

Azobenzene is an important chromophore having numerous applications that are a direct implication of its ability to change shape upon irradiation with a suitable wavelength. Here, in this study, photoisomerization kinetics of a diacrylate azobenzene molecule (A3MA) cross-linked to a liquid crystal polymer network (LCN) is investigated. Isomerization experiments were conducted on planar LCN thin films with varying cross-linking densities for a fixed azobenzene concentration. The experiments were conducted at approximately 26 °C, which is significantly below each film’s glass transition temperature. The forward trans-cis and reverse cis-trans isomerization slows down in crosslinked azobenzene liquid crystal polymer networks (ALCNs) as compared to a solution and an uncrosslinked polymer mixture. The observed slowdown is due to the reduction in the free volume and increased steric hindrances with an increase in crosslinking. A single-term first-order kinetics rate equation is known to describe the isomerization kinetics in solutions or uncrosslinked mixtures while the same form fails to represent the reaction kinetics in moderate to highly cross-linked ALCNs. Our results for the first time indicate that a two-term first-order reaction rate is an accurate way to describe the forward trans-cis and reverse thermal cis-trans isomerization in crosslinked azobenzene liquid crystal polymer networks. In addition, the effect of film thickness and incident intensities on the reaction kinetics is investigated. Finally, the two-term isomerization kinetics is incorporated into a finite element photo-chemo-mechanical model to reveal the consequent slowdown in the actuation response of ALCN films. The current findings will be of particular interest to theoreticians and experimentalists alike, for it will help predict and understand accurately the responses of azobenzene-based coatings, and actuators and may have potential applications in underwater soft robotics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Omnigenous umbilic stellarators

To better understand the dependence of the magnetic field structure in the plasma edge on the plasma boundary shape, in the context of X-point and island divertor designs, we define and develop a class of stellarators called umbilic stellarators. These equilibria are characterised by a single continuous high-curvature edge on the plasma boundary that goes around multiple times toroidally before meeting itself. We develop a technique that allows us to simultaneously optimise the plasma boundary along with a curve lying on the boundary on which we impose a high curvature while imposing omnigenity – a property of the magnetic field that ensures trapped particle confinement throughout the plasma volume. We find that umbilic stellarators naturally tend to favour piecewise omnigenity instead of omnigenity with a specific helicity. After generating omnigenous umbilic stellarators, we design coil sets for some of them and explore the fieldline structure in the edge and its sensitivity to small fluctuations in the plasma. Finally, using single-stage optimisation, we simultaneously modify the plasma and coil shape and propose an experiment to modify an existing tokamak to a finite-𝛽 stellarator using this technique and explore a potentially simpler way to convert a limited tokamak into a diverted stellarator.

fusion plasma↗

DOE OSTI2025

Optimization of overhang printing in ceramic binder jetting additive manufacturing

Cylindrical-shaped horizontally-hanging overhangs with different heights on a solid cubic body were printed via binder jetting additive manufacturing with sililcon carbide powder feedstock. Cracking on the overhang neck and sagging on the overhang body were observed both pre- and post-curing, especially on printed design with a smaller particle size of 10 μm. Here, it was found that the width of cracking and depth of sagging were dependent on the height relative to the solid body in the powder bed, and elevated position of overhang with large volume of underneath loose powder led to increased extend of cracking and sagging. Overhang diameter and weight were varied, which were found with no apparent effects on its deformation extend. To mitigate cracking and sagging, contactless support was designed and tested, which could significantly improve the overhang stability and avoid any overhang deformations. Support gap and support distance were studied for their effects on support capability. The printing processes with and without contactless support were simulated by a finite element modeling approach to understand the stress distribution and evolution of the overhang structures, which revealed stress concentrations on the upper neck point of the designed overhang.

Binder jetting↗

DOE OSTI2024

CCUS 2024, Interpreting the strain tensor Larry Murdoch Interpreting strain tensor data to characterize and monitor reservoirs for CO2 storage and other applications

Recent advances in instrumentation have made it feasible to measure the transient strain tensor caused by small changes in fluid volume or pressure in the subsurface and this has opened the door to new opportunities for characterization and monitoring during CCUS. We have demonstrated this method by deploying strainmeters at shallow depths (30 to 40m) and then conducting injection well tests in an underlying reservoir at 530m depth. The resulting data indicated that the horizontal strain at shallow strainmeters was tensile and the vertical strain was compressive. The radial strain was less than the horizontal strain, and the strain rates decreased from 100 nanostrain/day to roughly 10 ne/d over a few days (1 nanostrain = 1 part per billion strain). We then used the strain data to estimate reservoir properties, geometry and pressure through inversion of poroelastic forward models using both numerical and novel analytical methods. The average horizontal strain in the caprock resembles the transient pressure in the underlying reservoir and classic type-curve methods from transient well testing can be used for preliminary interpretations of strain data. We have developed fast, closed-form analytical solutions to a pressurized poroelastic inclusion and inhomogeneity in a half-space. Numerical models developed using finite element methods allow more details of the subsurface to be included in the inversion, but they require much longer run times and this makes inversion cumbersome using standard methods. We have developed an inversion approach that uses a proxy model created using machine learning to do most of the forward calculations. This approach markedly reduces the computational requirements and makes it feasible to use Bayesian inversion with large numerical models. Bayesian inversion is important because it provides predictions with uncertainties, which makes the results useful for decision making. We have shown with field tests and simulations that the strain tensor in the caprock is sensitive to pressure in the reservoir, reservoir properties and boundaries, and pressure in the caprock caused by leaks. These results indicate that measuring and interpreting the shallow strain tensor could be a valuable tool for both initial reservoir characterization efforts and long-term monitoring during CCUS. Recent advances in instrumentation have made it feasible to measure the transient strain tensor caused by small changes in fluid volume or pressure in the subsurface and our objective was to evaluate opportunities for strain monitoring during characterization and monitoring for CCUS. Our approach was to deploy strainmeters at shallow depths (30 to 40m) and then conduct injection well tests in an underlying reservoir at 530m depth. The results indicate that the horizontal strain at shallow strainmeters was tensile and the vertical strain was compressive. The radial strain was less than the horizontal strain, and the strain rates decreased from 100 nanostrain/day to roughly 10 ne/d over a few days (1 nanostrain = 1 part per billion strain). We then used the strain data to estimate reservoir properties, geometry and pressure through inversion of poroelastic forward models using both numerical and novel analytical methods. The average horizontal strain in the caprock resembles the transient pressure in the underlying reservoir and classic type-curve methods from transient well testing can be used for preliminary interpretations of strain data. We have developed fast, closed-form analytical solutions to a pressurized poroelastic inclusion and inhomogeneity in a half-space. Numerical models developed using finite element methods allow more details of the subsurface to be included in the inversion, but they require much longer run times and this makes inversion cumbersome using standard methods. We have developed an inversion approach that uses a proxy model created using machine learning to do most of the forward calculations. This approach markedly reduces the computational requirements and makes it feasible to use Bayesian inversion with large numerical models. Bayesian inversion is important because it provides predictions with uncertainties, which makes the results useful for decision making. In conclusion, we have shown with field tests and simulations that the strain tensor in the caprock is sensitive to pressure in the reservoir, reservoir properties and boundaries, and pressure in the caprock caused by leaks. These results indicate that measuring and interpreting the shallow strain tensor could be a valuable tool for both initial reservoir characterization efforts and long-term monitoring during CCUS.

Murdoch, Larry↗

DOE OSTI2024

Nanoindentation Stress Relaxation to Quantify Dislocation Velocity–Stress Exponent

This work reports a new methodology using indentation stress relaxation to characterize the dislocation velocity–stress exponent. Through the indentation stress relaxation process, the dislocation structure builds up at the rate governed by dislocation velocity, which is a function of the externally applied stress. The relationship between the dislocation velocity and stress can thus be derived from the indentation stress relaxation data of the stress as a function of time. In this study, instrumented nanoindentation stress relaxation experiments were performed on pure aluminum samples, following three different initial displacement rates of 100, 400, and 800 nm/s. Based on the scaling properties of dislocation kinetics, the data were interpreted to derive a dislocation velocity–stress exponent of 2.5 ± 0.5 for room-temperature aluminum. Crystal plasticity finite-element simulations were performed to illustrate the sensitivity of the proposed nanoindentation stress relaxation methodology to the dislocation velocity–stress exponent value.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Strengthening model development and effects of low diffusing solutes to coarsening resistance in aluminum alloys

A modified Orowan strengthening model is proposed to account for finite rod-shaped precipitates with hemispherical caps in aluminum alloy systems. A combined computational and experimental approach is used to study the influences of anisotropic Orowan looping and solute-dislocation interaction on temperature-dependent yield strength. Here, the strengthening model is validated with a dataset containing 297 experimental precipitate geometries, chemistries, temperatures, and strength measurements, and achieves a strong predictive correlation of 0.8713 with experimentally measured yield strengths. Under conditions that are applicable to coarsening, constant particle volume fraction and aspect ratio, the model predicts that short rod precipitates provide far superior strengthening effects compared to plate precipitates. A cast Al-Si-Mg-Cu alloy with rod-shaped Q-phase (Al 3 Cu 2 Mg 9 Si 7 ) precipitates was developed with a novel chemistry exploring the use of low-diffusivity elements (Mn, Ni, V, Zr) to limit precipitate coarsening. The thermodynamic behavior of Mn, Ni, V, and Zr across the Q-phase interface is examined using transmission electron microscopy (TEM), first-principles density-functional theory (DFT) calculations. and atom-probe tomography (APT). DFT calculations utilizing TEM identified Q-phase/Al-matrix interfaces show that Mn, Ni, V, and Zr preferentially segregate to the Q-phase precipitate boundaries which suggests inhibition of precipitate coarsening and higher strengths after temperature exposure. Atom-probe tomography confirms solute atom partitioning/segregation at the Q-phase/Al-matrix interface, found in the modified commercial AS7GU alloy (A356 +0.5%Cu), which supports these observations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Simulation and Reynolds-averaged Navier-Stokes modeling of a three-component Rayleigh-Taylor mixing problem with thermonuclear burn

Rayleigh-Taylor mixing in the presence of a third component with intermediate density is investigated through three-dimensional large-eddy simulation (LES) with a high-order compact finite-difference code. Two configurations are considered: (1) a symmetric configuration in which the Atwood number between the heavy and intermediate components matches the Atwood number between the intermediate and light components and (2) an asymmetric configuration in which the Atwood number between the heavy and intermediate components is an order of magnitude greater than the Atwood number between the intermediate and light components. Mass fraction covariances are extracted, and proposed Reynolds-averaged Navier-Stokes (RANS) closures for density-specific-volume and density-mass-fraction covariances are evaluated in an a priori fashion. Additionally, a multicomponent extension of the k - Φ - L - a - V RANS model [Morgan, Phys. Rev. E 104, 015107 (2021)] is presented which includes model equations for the upper-triangular elements of the mass fraction covariance matrix. This model, referred to as the k - Φ - L - a - C model, is compared against results from LES and against other RANS models. Profiles of average mass fraction, mass-fraction covariance, and density-specific-volume covariance obtained with the k - Φ - L - a - C model are found to agree well with LES data. Finally, the impact of three-component turbulent mixing on average reaction rate is investigated in both premixed and nonpremixed cases by heating the mixing layer and allowing it to undergo thermonuclear (TN) burn. A closure model for average reaction rate is proposed for use with the k - Φ - L - a - C model, and when this model is applied, improved agreement is obtained between LES and RANS in total TN neutron production.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗