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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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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Population balance modeling of polyurethane foam formation with pressure‐dependent growth kernel

Abstract Polyurethane foams are widely used materials often chosen for their useful characteristics such as low thermal conductivity, ease of application, and high strength‐to‐weight ratios. Computational models are needed to predict the dynamics of the flow and expansion, and the resulting material properties, to improve manufacturing processes. In this paper, a model for PMDI, a water‐blown polyurethane foam, is presented. By extending a kinetics‐based approach by adding bubble‐scale information via a population balance equation (PBE) using the quadrature method of moments, we can track bubble size distributions during foaming. We present results from a three‐dimensional computational fluid dynamics model using arbitrary Lagrangian–Eulerian interface tracking implemented in finite element software. The model compares favorably with experimental data, including dynamics, bubble distributions measured by both camera and diffusion wave spectroscopy, and post‐test bubble size from scanning electron microscopy and density measurements from x‐ray computed tomography.

Ortiz, Weston↗
DOE OSTI2019

Numerical Simulation of the Three-Phase Flow of a Bubble Interacting with the Steel–Slag Interface During the Secondary Refining Process

Gas stirring is an effective method for the secondary refining process of steel. The microphenomena among the phases of an argon bubble floating in steel and motion across the steel–slag interface were simulated and discussed with a sharp interface tracking method. A water-model experiment was set to validate the numerical model, and the experimental results showed agreement with the numerical model. A critical size for bubbles to pass the interface was found using the model.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Thermo‐Flow‐Mechanics‐Fracture Model Coupling a Phase‐Field Interface Approach and Thermo‐Fluid‐Structure Interaction

This work proposes a novel approach for coupling non-isothermal fluid dynamics with fracture mechanics to capture thermal effects within fluid-filled fractures accurately. This method addresses critical aspects of calculating fracture width in enhanced geothermal systems, where the temperature effects of fractures are crucial. The proposed algorithm features an iterative coupling between an interface-capturing phase-field fracture method and interface-tracking thermo-fluid-structure interaction using arbitrary Lagrangian–Eulerian coordinates. We use a phase-field approach to represent fractures and reconstruct the geometry to frame a thermo-fluid-structure interaction problem, resulting in pressure and temperature fields that drive fracture propagation. We developed a novel phase-field interface model accounting for thermal effects, enabling the coupling of quantities specific to the fluid-filled fracture with the phase-field model through the interface between the fracture and the intact solid domain. We provide several numerical examples to demonstrate the capabilities of the proposed algorithm. In particular, we analyze mesh convergence of our phase-field interface model, investigate the effects of temperature on crack width and volume in a static regime, and highlight the method's potential for modeling slowly propagating fractures.

fracture↗
DOE OSTI2017

Non-Darcy interfacial dynamics of air-water two-phase flow in rough fractures under drainage conditions

Two-phase flow interfacial dynamics in rough fractures is fundamental to understanding fluid transport in fractured media. The Haines jump of non-Darcy flow in porous media has been investigated at pore scales, but its fundamental processes in rough fractures remain unclear. In this study, the micron-scale Haines jump of the air-water interface in rough fractures was investigated under drainage conditions, with the air-water interface tracked using dyed water and an imaging system. The results indicate that the interfacial velocities represent significant Haines jumps when the meniscus passes from a narrow "throat" to a wide "body", with jump velocities as high as five times the bulk drainage velocity. Locally, each velocity jump corresponds to a fracture aperture variation; statistically, the velocity variations follow an exponential function of the aperture variations at a length scale of ~100 µm to ~100 mm. This spatial-scale-invariant correlation may indicate that the high-speed local velocities during the Haines jump would not average out spatially for a bulk system. The results may help in understanding the origin of interface instabilities and the resulting non-uniform phase distribution, as well as the micron-scale essence of the spatial and temporal instability of two-phase flow in fractured media at the macroscopic scale.

42 ENGINEERING↗
DOE OSTI2025

Competing mechanisms at vibrated interfaces of density-contrast fluids

Fluid-fluid interfacial instability and subsequent fluid mixing are ubiquitous in nature and engineering. The hydrodynamic instability of fluid interfaces has long centered on the pressure gradient-driven long-wavelength Rayleigh-Taylor instability and the resonance-induced short-wavelength Faraday instability. However, neither instability alone can explain the dynamics when both mechanisms are present. We identify a previously unseen multi-modal instability emerging from their coexistence. When the denser fluid is polydimethylsiloxane, the mixed region at a high density contrast (Atwood number = 0.9) spans a vibration amplitude range approximately twice the gravitational acceleration. Using Floquet stability analysis, we show how vibrations govern transitions between the RT and Faraday instabilities, leading to contention between these instabilities rather than resonant enhancement. Here, the initial transient growth is represented by the exponential modal growth of the most unstable Floquet exponent, along with its accompanying periodic behavior. Direct numerical simulations validate these findings and track interface breakup into the multiscale and nonlinear regimes. Specifically, we show that growing RT modes nonlinearly suppresses Faraday responses even when the initial growth rate of the Faraday instability is 3.63 times that of RT, so a bidirectional competition hinders their sustained coexistence.

Direct numerical simulations↗
DOE OSTI2022

CFD simulations of electric motor end ring cooling for improved thermal management

Proper thermal management of an electric motor for vehicle applications extends its operating range. One cooling approach is to impinge Automatic Transmission Fluid (ATF) onto the rotor end ring. Increased ATF coverage correlates to enhanced heat transfer. Computational Fluid Dynamics (CFD) analytical tools provide a mechanism to assess motor thermal management prior to hardware fabrication. The complexity of the fluid flow (e.g., jet atomization, interface tracking, wall impingement) and heat transfer makes these simulations challenging. Computational costs are high when solving these flows on high-speed rotating meshes. Typically, a Volume-of Fluid (VOF) technique (i.e., two-fluid system) is used to resolve ATF dynamics within this rotating framework. Suitable numerical resolution of the relevant physics for thin films under strong inertial forces at high rotor speeds is computationally expensive, further increasing the run times. In this work, a numerical study of rotor-ring cooling by ATF is presented using a patent automated Cartesian cut-cell based method coupled with Automatic Mesh Refinement (AMR). This approach automatically creates the Cartesian mesh on-the-fly and can effectively handle complex rotating geometries by adaptively refining the mesh based on local gradients in the flow field which results in better resolution of the air-ATF interface. A Single non-inertial Reference Frame (SRF) approach is used to account for the rotating geometry and to further improve the overall computational efficiency. Quasi-steady state conditions are targeted in the analysis of the results. Important physics such as ATF jet structure, velocity detail near the air-jet interface, ATF coverage/accumulation on the ring surface, and cooling capacity are presented for a low-resolution Reynolds averaged Navier-Stokes (RANS), high-resolution RANS, and high-resolution Large-Eddy Simulation (LES) models. Computations are scaled over hundreds of cores on a supercomputer to maximize turnaround time. Each numerical approach is shown to capture the general trajectory of the oil jet prior to surface impingement. The high-resolution LES simulation, however, is superior in capturing small scale details and heat transfer between the free jet and surrounding air.

42 ENGINEERING↗
DOE OSTI2021

Non-Diffusive Volume Advection with A High Order Interface Reconstruction Method

We show that non-diffusive volume advection in two-dimensions is achieved with several benchmark problems using a newly developed high-order volume of fluids (VOF) interface reconstruction method. (1) A new VOF interface reconstruction method using circular/corner facets (linear facets are a degenerate case of arcs). We create a circular interface facet in each mixed zone by matching neighbor volume with a hybrid Newton’s-bisection method and the local solution is final. In the general case, the new VOF interface reconstruction has 3rd order accuracy and can be easily made seamless. The new method addresses intrinsic issues with Young’s method such as gaps between interface facets in the case of a curved interface, and inability to define curvature nor identify corners. (2) A non-diffusive volume advection scheme. In an ALE advection step, a well-defined interface can be carried over through a Lagrange step and used to compute volume distribution into a relaxed mesh. Then, an interface reconstruction step is performed to redefine the interface in the relaxed mesh. We must point out that the interface carried over is also a solution of interface reconstruction because all the volume fractions in the relaxed mesh are naturally matched. We provide an interface tracking method compatible with our reconstruction scheme, where it is granted to use the prior info as an initial guess to capture sub-mesh resolution features. As a result, we are able to treat multiple facets inside a single mixed cell and obtain highly accurate, non-diffusive solution for advection problems with rather coarse meshes. We show our solutions for two-dimensional incompressible flows with two materials with a) the X + O diagonal translation; b) the Zalesak rotational test; and c) the single vortex spiral test.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A mineral precipitation model based on the volume of fluid method

A novel volume of fluid method is presented for mineral precipitation coupled with fluid flow and reactive transport. The approach describes the fluid-solid interface as a smooth transitional region, which is designed to provide the same precipitation rate and viscous drag force as a sharp interface. Specifically, the governing equation of mineral precipitation is discretized by an upwind scheme, and a rigorous effective viscosity model is derived around the interface. The model is validated against analytical solutions for mineral precipitation in channel and ring-shaped structures. It also compares well with interface tracking simulations of advection-diffusion-reaction problems. Here, the methodology is finally employed to model mineral precipitation in fracture networks, which is challenging due to the low porosity and complex geometry. Compared to other approaches, the proposed model has a concise algorithm and contains no free parameters. In the modeling, only the pore space requires meshing, which improves the computational effciency especially for low-porosity media.

58 GEOSCIENCES↗
DOE OSTI2018

Effects of fuel viscosity on the primary breakup dynamics of a high-speed liquid jet with comparison to X-ray radiography

One of the major concerns in combustion engines is the sensitivity of engine performance to fuel prop- erties. Recent works have shown that even slight differences in fuel properties can cause significant changes in performance and emission of an engine. In order to design the combustion engines with multi-fuel flexi- bilities, the precise assessment of fuel sensitivity on liquid jet atomization process is a prerequisite since the resulting fuel/air mixture is critical to the subsequent combustion process. The present study is focusing on the effect of physical fuel properties, mostly viscosity difference, on the breakup process of the liquid jet injected into still air. Two different jet fuels, CAT-A2 and CAT-C3, are considered here as surrogates for a fossil-based fuel and a bio-derived high-viscosity alternative fuel. The simulations are performed using the volume-of-fluid (VoF) interface tracking method coupled to Lagrangian particle method in order to capture the breakup instabilities of jets and the resulting droplets. The investigations take the actual geometry of the injector into account to resolve the unsteady flow phenomena inside the nozzle that impact the turbu- lence transition and atomization. The simulation results are compared to the experimental measurement using X-ray radiography. Both simulation and X-ray measurements consistently describe the effects of different fuels on the fundamental properties of atomization including the breakup length, transverse liquid volume fraction and the droplet sauter-mean-diameter. The application of a Detailed Numerical Simulation approach complemented by unique X-ray diagnostics is novel and providing new understanding and research directions in engine spray dynamics

Breakup instability↗
DOE OSTI2024

Pore‐Scale Modeling of Reactive Transport with Coupled Mineral Dissolution and Precipitation

Abstract We present a new pore‐scale model for multicomponent advective‐diffusive transport with coupled mineral dissolution and precipitation. Both dissolution and precipitation are captured simultaneously by introducing a phase transformation vector field representing the direction and magnitude of the overall phase change. An effective viscosity model is adopted in simulating fluid flow during mineral dissolution‐precipitation that can accurately capture the velocity field without introducing any empirical parameters. The proposed approach is validated against analytical solutions and interface tracking simulations in simplified structures. After validation, the proposed approach is employed in modeling realistic rocks where mineral dissolution and precipitation are dominant at different locations. We have identified three regimes for mineral dissolution‐precipitation coupling: (a) compact dissolution‐precipitation where dissolution is dominant near the inlet and precipitation is dominant near the outlet, (b) wormhole dissolution with clustered precipitation where dissolution generates wormholes in the main flow paths and precipitation clogs the secondary flow paths, and (c) dissolution dominant where all solid grains are gradually dissolved. In the three regimes, the proposed approach provides reliable porosity‐permeability relationships that cannot be described well by traditional macroscale models. We find that the permeability can increase while the overall porosity decreases when the main flow paths are expanded by dissolution and adjacent pore spaces are clogged by precipitation.

58 GEOSCIENCES↗
DOE OSTI2018

Spatially Resolved Recombination Analysis of CuIn $_\text{x}$ Ga $_\text{1-x}$ Se $_{2}$ Absorbers With Alkali Postdeposition Treatments

In this contribution, we probe spatial variations in charge-carrier recombination in CuIn x Ga 1-x Se 2 (CIGS) absorbers grown on soda-lime glass (SLG) and alkali-free sapphire substrates with NaF and KF postdeposition treatments (PDTs). Temperature-and illumination-dependent device measurements are used to track interface recombination and recombination in the quasi-neutral region. The analysis of these data reveals that the benefit of alkali PDTs depends on the substrate: interface recombination is reduced in devices grown on sapphire substrates, whereas recombination in the quasi-neutral regions is reduced in devices grown on SLG substrates. Cathodoluminescence (CL) spectrum imaging is used to study the spatial distribution of recombination with respect to the grain structure. The grain-boundary CL contrast is similar in films with no PDT, NaF PDT, or KF PDT. A reduced grain-boundary contrast is observed with a NaF + KF PDT; however, suggesting a reduced recombination strength at the grain boundaries (GBs) for combined NaF + KF treatment. CL spectra indicate band tailing, consistent with the fluctuating potential model. Fluctuating potentials are believed to reduce open-circuit voltage, but their spatial distribution has not been studied. Here, CL spectrum imaging data are used to generate maps of the root-mean-square value of the potential energy fluctuations-γ. These maps reveal a bimodal ..gamma.. distribution for all samples: ..gamma.. is generally in the range ~15-50 meV or ~100-180 meV. The higher ..gamma.. range is more significantly affected by the PDTs; after the PDTs, it is strongly correlated with GBs. The lower ..gamma.. range is correlated with higher emission intensity regions, typically grain interiors, and increases in area fraction after the PDTs. These results demonstrate how spatially resolved luminescence and device characterization measurements can be used to monitor changes in recombination in CIGS films and photovoltaic devices. Such measurements can complement empirical device optimization and help improve device performance.

14 SOLAR ENERGY↗
DOE OSTI2021

picassodev/picasso

Picasso is a C++ template library for the development of exascale-class particle-in-cell methods. It contains data structures for particle and grid management using the ECP Kokkos and Cabana libraries, abstractions for particle and grid discretizations, and tools for interface tracking and reconstruction with particles.

Slattery, Stuart↗
DOE OSTI2026

Reduced-Order CFD Modeling to Support Waste Loading Optimization in Hanford WTP Vitrification

The U.S. DOE Hanford Site stores over 56 million gallons of radioactive liquid tank waste that must be treated and immobilized for long-term disposal The Waste Treatment and Immobilization Plant (WTP) will vitrify this waste by feeding it into Joule-heated melters, where it is incorporated into a stable borosilicate glass Computational fluid dynamics (CFD) simulations of glass melters can provide insight into the maximum achievable waste loading under varying melter operating conditions Fully resolved VOF multiphase simulations were used as the reference model to capture bubble-driven convection in the melter, including bubble formation, rise behavior, and induced glass melt circulation Effective bubble column diameter and rise velocity were extracted from the resolved simulations, compared with empirical correlations, and refit across relevant viscosity and gas flow rate conditions Explicit gas–liquid interface tracking was replaced with a single-phase momentum source term model, enabling faster steady-state CFD simulations while preserving the dominant hydrodynamic effects of bubbling New empirical correlations were developed for effective bubble column diameter and bubble rise velocity by fitting resolved simulation data across expected melter viscosity and gas flow rate ranges, providing improved inputs for the momentum source term model compared with existing literature correlations The momentum source term model reduced fluid-domain mesh size by 89% and achieved an 8.4× computational speedup relative to resolved bubbling simulations The validated momentum source term approach enables prediction of process-relevant heat transfer behavior in the integrated melter model, including heat transfer from the molten glass to the cold cap, plenum, refractory walls, and surrounding structural regions under varying melter operating conditions

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗
DOE OSTI2025

Sharp front tracking with geometric interface reconstruction

Here, this paper presents a novel sharp front-tracking method designed to address limitations in classical front-tracking approaches, specifically their reliance on smooth interpolation kernels and extended stencils for coupling the front and fluid mesh. In contrast, the proposed method employs exclusively sharp, localized interpolation and spreading kernels, restricting the coupling to the interfacial fluid cells–those containing the interface/front. This localized coupling is achieved by integrating a divergence-preserving velocity interpolation method with a piecewise parabolic interface calculation (PPIC) and a polyhedron intersection algorithm to compute the indicator function and local interface curvature. Surface tension is computed using the Continuum Surface Force (CSF) method, maintaining consistency with the sharp representation. Additionally, we propose an efficient local roughness smoothing implementation to account for surface mesh undulations, which is easily applicable to any triangulated surface mesh. Building on our previous work, the primary innovation of this study lies in the localization of the coupling for both the indicator function and surface tension calculations. By reducing the interface thickness on the fluid mesh to a single cell, as opposed to the 4–5 cell spans typical in classical methods, the proposed sharp front-tracking method achieves a highly localized and accurate representation of the interface. This sharper representation mitigates parasitic currents and improves force balancing, making it particularly suitable for scenarios where the interface plays a critical role, such as microfluidics, fluid-fluid interactions, and fluid-structure interactions. The proposed method is comprehensively validated and tested on canonical interfacial flow problems, including stationary and translating Laplace equilibria, oscillating droplets, and rising bubbles. The presented results demonstrate that the sharp front-tracking method significantly outperforms the classical approach in terms of accuracy, stability, and computational efficiency. Notably, parasitic currents are reduced by approximately two orders of magnitude and stable results are obtained for parameter ranges where classical front tracking fails to converge.

42 ENGINEERING↗
DOE OSTI2024

Role of interfaces on the mechanical response of accumulative roll bonded nanometallic laminates investigated via dislocation dynamics simulations

Unraveling the effects of continuous dislocation interactions with interfaces, particularly at the nanometer length scales, is key to a broader understanding of plasticity, to material design and to material certification. To this end, this work proposes a novel discrete dislocation dynamics-based model for dislocation interface interactions tracking the fate of residual dislocation on interfaces. This new approach is used to predict the impact of dislocation/interface reactions on the overall mechanical behavior of accumulative roll bonded nanometallic laminates. The framework considers the dynamic evolution of the interface concurrent with a large network of dislocations, thus, accounting for the local short and long range effects of the dislocations under the external boundary conditions. Specifically, this study focuses on two-phase Fe/Cu nanometallic laminates, and investigates the role of the underlying elastic and plastic contrast of the Fe and the Cu layers on the composite response of the material. Moreover, the role of initial microstructures, resulting from processing is also investigated. Subsequently, the model is used to examine the effect of layer thickness and interface orientation relationship on the residual stresses of the relaxed microstructure. The associated mechanical response of these laminates are compared when loaded under normal direction compression, as well as shear compression. Finally, this work predicts a dominant effect of the layer thickness, as compared to the interface orientation relationship, on the macroscopic response and on the residual stresses of these nanolaminates, while the local dislocation transmission propensity through the interface is significantly influenced by the corresponding orientation relationship.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A Digitally Interfaced Analog Correlation Filter System for Object Tracking Applications

This study reports a 24×57 correlation filter system for object tracking applications. While digital interfacing of the input and output data enabled a standard and flexible way of communication with pre- and post-processing digital blocks, the multiply-accumulate (MAC) operations were performed in the analog domain to save power and area. The proposed system utilizes non-volatile floating-gate memories to store filter coefficients. The chip was fabricated in a 0.13- μm CMOS process and occupies 3.23 mm 2 of silicon area. The system dissipates 388.4 μW of power at a throughput of 11.3 kVec/s, achieving an energy efficiency of 25.2 pJ/MAC. Finally, experimental results for a custom filter designed to detect vehicles are presented.

97 MATHEMATICS AND COMPUTING↗