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At least 955 records · Page 53

Direct numerical simulation of a high-pressure hydrogen micromix combustor: Flame structure and stabilisation mechanism

A high-pressure hydrogen micromix combustor has been investigated using direct numerical simulation with detailed chemistry to examine the flame structure and stabilisation mechanism. The configuration of the combustor was based on the design by Schefer et al., using numerical periodicity to mimic a large square array. A precursor simulation of an opposed jet-in-crossflow was first conducted to generate appropriate partially-premixed inflow boundary conditions for the subsequent reacting simulation. The resulting flame can be described as an predominantly-lean inhomogeneously-premixed lifted jet flame. Five main zones were identified: a jet mixing region, a core flame, a peripheral flame, a recirculation zone, and combustion products. The core flame, situated over the jet mixing region, was found to burn as a thin reaction front, responsible for over 85% of the total fuel consumption. The peripheral flame shrouded the core flame, had low mean flow with high turbulence, and burned at very lean conditions (in the distributed burning regime). It was shown that turbulent premixed flame propagation was an order-of-magnitude too slow to stabilise the flame at these conditions. Stabilisation was identified to be due to ignition events resulting from turbulent mixing of fuel from the jet into mean recirculation of very lean hot products. Ignition events were found to correlate with shear-driven Kelvin-Helmholtz vortices, and increased in likelihood with streamwise distance. At the flame base, isolated events were observed, which developed into rapidly burning flame kernels that were blown downstream. Further downstream, near-simultaneous spatially-distributed ignition events were observed, which appeared more like ignition sheets. The paper concludes with a broader discussion that considers generalising from the conditions considered here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Benchmarking of massively parallel phase-field codes for directional solidification

We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu under high-velocity solidification conditions and SCN-0.46wt% camphor under microgravity conditions from National Aeronautics and Space Administration (NASA) DECLIC-DSI-R experiments. Both codes, one employing finite-difference discretization with uniform mesh and GPU-acceleration (GPU-PF) and the other one employing finite-element discretization with adaptive-mesh and CPU-parallelization (PRISMS-PF), solve the same quantitative phase-field formulation that incorporates an anti-trapping current for the solidification of dilute alloys. We evaluate the predictions of each code for dendritic morphology, primary spacing, and tip dynamics in both 2D and 3D, as well as their numerical convergence and computational performance. While existing benchmark problems have primarily focused on simplified or small-scale simulations, they do not reflect the computational and modeling challenges posed by employing experimentally relevant time and length scales. Our results provide a practical framework for assessing phase-field code performance as well as validating and facilitating their application in integrated computational materials engineering (ICME) workflows that require integration with realistic experimental data.

36 MATERIALS SCIENCE↗

Direct numerical simulations of turbulent reacting flows with shock waves and stiff chemistry using many-core/GPU acceleration

Compressible reacting flows may display sharp spatial variation related to shocks, contact discontinuities or reactive zones embedded within relatively smooth regions. The presence of such phenomena emphasizes the relevance of shock-capturing schemes such as the weighted essentially non-oscillatory (WENO) scheme as an essential ingredient of the numerical solver. However, these schemes are complex and have more computational cost than the simple high-order compact or non-compact schemes. In this paper, we present the implementation of a seventh-order, minimally-dissipative mapped WENO (WENO7M) scheme in a newly developed direct numerical simulation (DNS) code called KAUST Adaptive Reactive Flows Solver (KARFS). In order to make efficient use of the computer resources and reduce the solution time, without compromising the resolution requirement, the WENO routines are accelerated via graphics processing unit (GPU) computation. The performance characteristics and scalability of the code are studied using different grid sizes and block decomposition. Furthermore, the performance portability of KARFS is demonstrated on a variety of architectures including NVIDIA Tesla P100 GPUs and NVIDIA Kepler K20X GPUs. In addition, the capability and potential of the newly implemented WENO7M scheme in KARFS to perform DNS of compressible flows is also demonstrated with model problems involving shocks, isotropic turbulence, detonations and flame propagation into a stratified mixture with complex chemical kinetics.

97 MATHEMATICS AND COMPUTING↗

Direct Discontinuous Galerkin methods for the reacting multi-component flow equations

The Direct Discontinuous Galerkin (DDG (Liu and Yan, 2008)) method and a counterpart with Interface Correction (DDGIC (Danis and Yan, 2022)) are extended to compute diffusion terms that arise when solving the compressible multi-component flow equations in thermochemical nonequilibrium. Thermodynamic properties, transport properties, chemical reaction rates, and energy exchange terms are computed using Mutation++ (Scoggins et al., 2020). The DG method is applied on unstructured grids, where the accuracy and convergence rates can be sensitive to the numerical method chosen for parabolic terms. A method for determining the homogeneity tensor of the flow equations required for DDGIC is shown. The convergence properties of the DDG methods are studied and compared to the Interior Penalty (IP) method. A number of numerical experiments are conducted to assess the accuracy and performance of the method. The numerical results and convergence studies indicate that DDG and DDGIC provide accurate solutions and perform well for general flows in thermochemical nonequilibrium.

Diffusion↗

OpenEdge: A collaborative, open-source, multi-purpose direct simulation Monte Carlo for plasma simulation in magnetic fusion environments

OpenEdge is a collaborative, open-source, object-oriented Direct Simulation Monte Carlo (DSMC) code, designed specifically for plasma simulations in magnetic fusion environments. Here, the code features include advanced structures, robust capabilities, and an effective parallelization strategy, all of which significantly enhance performance. It includes specialized modules for managing complex particle interactions, including collisions, ionization/recombination, and reflection/sputtering. Benchmarks and performance analyses have confirmed its efficiency and scalability. Versatile and adaptable, OpenEdge is applied across a broad spectrum of plasma-material interaction studies and charged particle transport in various fusion research settings.

Boundary plasma↗

A lumped particle direct simulation Monte-Carlo method combined with the collisional-radiative model for simulations of non-equilibrium laser-induced plasma plumes

Collisional plasma plumes induced by laser irradiation of material targets exhibit large variations in local density as well as ionization and excitation states, making purely hydrodynamic or kinetic simulations inaccurate or infeasible. To address this challenge and capture non-equilibrium effects in laser-induced plasma plumes at arbitrary degrees of ionization, we develop a hybrid computational approach that combines the kinetic direct simulation Monte Carlo (DSMC) method with a collisional-radiative model (CRM). This ℓDSMC-CRM approach utilizes a lumped particle method to represent minor fractions of excited ions in particle-based simulations and a special coarse-graining technique for atomic spectra and photoionization rates, ensuring numerical convergence at reduced computational cost. The hybrid approach is applied to simulate spatially homogeneous relaxation as well as one- and two-dimensional expansions of plasma plumes induced by irradiation of a copper target by a nanosecond laser pulse in a vacuum or background gas. The comparison with an equilibrium model, where local Saha-Boltzmann equilibrium is enforced, shows that the non-equilibrium effects play a dominant role. The equilibrium model can fail to predict the flow structure and strongly underestimate the degree of absorption of laser radiation by the plume. The ℓDSMC-CRM approach is validated against experimental data demonstrating reasonable agreement with the experimental electron density and temperature, while the equilibrium model is found to dramatically underestimate electron density and temperature. The flexibility of the ℓDSMC-CRM approach allows for its seamless integration into existing DSMC frameworks, making it a valuable tool for high-fidelity plasma modeling in laser-material interactions, laser-based manufacturing, and beyond.

97 MATHEMATICS AND COMPUTING↗

Investigating the durability of a direct methanol fuel cell equipped with commercial Platinum Group Metal-free cathodic electro-catalysts

For the first time a long-term (500 h) durability study in direct methanol fuel cells (DMFCs) is carried out on a Platinum Group Metal-free (PGM-free) cathodic electro-catalyst commercially available on market. The electro-catalyst is tested for 500 h at a fixed cell voltage (0.3 V), recording the polarization curves during the operation. A drastic decrease in performance is observed after the first 100 h (from 220 to 75 mA cm –2 ); afterwards, the decrease is flatter, passing from 75 to 25 mA cm –2 (at 500 h). The causes of this performance degradation are investigated by postmortem physicochemical analyzes, such as X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM) and scanning electron microscopy (SEM) with X-ray energy dispersive analysis (EDX). Finally, possible reasons of degradation are indicated to be PGM-free catalyst aggregation, carbon and nitrogen species decrease, Ruthenium dissolution and migration from the anode to the cathode, poisoning both membrane and cathode catalyst.

25 ENERGY STORAGE↗

Half-cell electrode assessments of a crossover-tolerant direct methanol fuel cell with a platinum group metal-free cathode

In this work, a platinum group metal- free (PGM-free) Fe-N-C oxygen reduction reaction (ORR) catalyst derived from metal organic framework precursors (Fe-MOF) is evaluated at the cathode side of a direct methanol fuel cell (DMFC). A wide range of methanol concentrations were used, and the performance of the DMFC using air was evaluated and compared to a commercial Pt/C cathode. We conducted our tests with a custom, integrated H 2 reference electrode that separately provided the anode and cathode overpotentials. This allowed us to perform a Tafel analysis on both electrodes and understand the dominant polarizations involved at the PGM-free cathode and the PtRu/C anode. Overall, we achieved a high cell performance using a Fe-N-C based catalyst under liquid methanol and air operation with a peak power density of 111 mW/cm 2 , where the cathode presented a markedly larger contribution to the voltage loss versus the anode. Additionally, we used nanoscale X-ray computed tomography (nano-CT) to image the Fe-N-C cathode and investigate the ionomer and pore size distributions allowing us to identify areas of improvement for catalyst layer fabrication.

30 DIRECT ENERGY CONVERSION↗

Achieving low-temperature hydrothermal relithiation by redox mediation for direct recycling of spent lithium-ion battery cathodes

Lithium-ion battery (LIB) recycling is an urgent need to address the massive generation of spent LIBs from portable devices and electrical vehicles. However, the large-scale recycling is hampered by economic and safety issues associated with today's recycling processes. In this study, we demonstrate a safe and energy efficient direct regeneration process based on low-temperature hydrothermal relithiation (LTHR) at low pressure for spent LiNi x Co y Mn z O 2 (0 < x,y,z <1, x + y + z = 1, or NCM) cathode materials. A low concentration of low-cost redox mediator is employed to improve the relithiation kinetics of spent NCM materials, enabling full relithiation temperature to be reduced from 220 °C to 100 °C or below. Correspondingly, the pressure incurred in the relithiation process can be reduced from ~25 bar to 1 bar, offering significantly improved operation safety. Specifically, three NCM materials, including chemically delithiated NCM111, cycled (degraded) NCM111, and cycled NCM622, were successfully regenerated with complete recovery of composition, crystal structure, and electrochemical performance, achieving the same effectiveness as that achieved at high temperature process. Meanwhile, the total energy consumption of spent cell recycling and the greenhouse gas emission is also reduced. This work provides a facile and scalable way to more sustainable LIB recycling with high economic return, high operation safety and low cost.

25 ENERGY STORAGE↗

Numerical modeling of hydrogen mixing in a direct-injection engine fueled with gaseous hydrogen

Hydrogen is considered as one of the most promising options to achieve effective decarbonization of the energy and transportation sectors. As such, it has recently been receiving increasing attention because of its promising potential as an energy carrier for advanced energy and propulsion systems. With a focus on internal combustion engines, direct injection (DI) of gaseous hydrogen during the compression stroke offers great potential for high engine efficiency and specific power while reducing the risk of backfiring and pre-ignition issues. Therefore, many experimental and numerical efforts have recently been dedicated to understanding the physical and chemical behaviors of hydrogen in engine during mixing and combustion. This study focuses on computational fluid dynamics (CFD) modeling of the hydrogen DI process in a hydrogen optical research engine. Under the conditions studied, gaseous hydrogen is injected into the combustion chamber via a centrally located single-hole injector at a pressure of 100 bar. Two configurations, namely low-and high-tumble, are investigated to understand the impact of different in-cylinder flow patterns on the fuel-air mixture preparation. Simulations are carried out using the commercial CFD software CONVERGE. Here, the in-cylinder turbulence is modeled with an unsteady Reynolds-averaged Navier-Stokes (URANS) formulation closed by the renormalization group (RNG) k-ε model. Several numerical methods and model constants, including but not limited to turbulent Schmidt number, are evaluated. The numerical results are systematically compared against experimental measurements of velocity and hydrogen concentration fields on the vertical center plane to assess the performance of the CFD model, unveil the physics of hydrogen mixing, and establish best practices for modeling hydrogen DI under relatively high injection pressure conditions.

33 ADVANCED PROPULSION SYSTEMS↗

A comprehensive numerical investigation on spray models for Direct-Injection Spark-Ignition engines

Gasoline direct-injection spark-ignition (DISI) engines generate a large portion of their unburned hydrocarbon (UHC) and soot emissions during the cold-start phase. A predictive computational fluid dynamics (CFD) modeling framework can be used to understand the physical processes that characterize fuel spray evolution and fuel-film formation at cold start conditions, which can help to reduce engine-out particulate emissions. This study systematically evaluated spray submodels and developed a set of simulation best practices for physical-numerical submodels with the goal of enabling accurate simulations of liquid spray behavior in a DISI engine. Three comprehensive experimental datasets containing free-spray projected liquid volume (PLV), liquid volume fraction (LVF), and near-field X-ray radiography data were used to validate the simulation results and evaluate the spray submodels. Systematic analysis delved into injected parcel distribution, droplet collision, spray breakup, and evaporation via a detailed assessment of the relevant spray submodels. Moreover, the effects of turbulence models and the initial turbulent flow properties on the liquid spray evolution were examined. Based on extensive calibration efforts, a set of simulation best practices for the free spray was developed and validated against the PLV/LVF data. Simulation results indicated that the uniform distribution for parcel initialization, coupled with appropriate droplet collision submodels, provides an improved spray morphology compared to the cluster distribution. The findings also underscored the importance of calibrating the Kelvin-Helmholtz Rayleigh-Taylor (KH-RT) breakup model constants and droplet heat transfer coefficient scaling factor to achieve favorable agreement regarding measured liquid penetration and spray widths. In conclusion, this study marks a substantial stride towards accurately predicting fuel film evolution and soot formation within DISI engine performance.

ECN Spray G↗

The impact of argon addition on hydrogen superpermeation through palladium alloy metal foil pumps during direct internal recycling

Metal foil pumps (MFPs) are a leading technology for the direct internal recycling (DIR) of hydrogen isotopes from the plasma exhaust of fusion devices. MFPs rely on the concept of superpermeation, where plasma-generated atomic hydrogen absorbs into the metal foil, rapidly diffuses, and desorbs downstream. To date, studies of superpermeation have predominantly employed pure hydrogen or in some cases trace levels of impurities. In practice the plasma exhaust may contain significant levels of plasma enhancement gases such as argon, an inert gas with metastable states that can enhance the plasma. In this work, we systematically study the impact of Ar addition on the performance of PdCu and PdAg MFPs at low temperature. Performance was strongly dependent on the DIR fraction. At negligible DIR levels Ar addition did not significantly improve the flux over dilution effects. However, under appreciable DIR operation the flux was enhanced up to 90 % relative to pure H 2 , with the optimal concentration range being 5–10 % Ar exiting the system. Beyond 15 % addition plasma enhancement benefits were offset by dilution. Performance correlated with the atomic H emission, and benefits were more pronounced for PdAg than PdCu. Operation at significant DIR levels dramatically alters the flow dynamics resulting in concentration gradients near the MFP, creating plasma conditions that promote H 2 dissociation.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Modeling study of deep direct use geothermal on the West Virginia university campus-morgantown, WV

To reduce the geothermal exploration risk, a feasibility study is performed for a deep direct-use (DDU) system proposed at the West Virginia University (WVU) Morgantown campus. This study applies numerical simulations to investigate reservoir impedance and thermal production. Because of the great depth of the geothermal reservoir, few data are available to characterize reservoir features and properties. Consequently, the study focuses on the following three aspects: 1. model choice for predicting reservoir impedance and thermal breakthrough: after investigating three potential models (one single permeability model and two dual permeability models) for flow through fractured rock, it is decided only the single permeability model is needed; 2. well placement (horizontal vs. vertical) options: horizontal well placement seems to be more robust to heterogeneity and the impedance is more acceptable; 3. Prediction uncertainty: the most influential parameters are identified using a First-Order-Second-Moment uncertainty propagation analysis, and the uncertain range of the model predictions is estimated by performing a Monte Carlo simulation. Heterogeneity has a large impact on the prediction, therefore, heterogeneity is included in the predictive model and uncertainty analysis. The numerical model results and uncertainty analysis will be used for further economic studies.

15 GEOTHERMAL ENERGY↗

Three-dimensional reconstruction of implosion stagnation in laser direct drive on OMEGA

Multidimensional effects on hot-spot formation must be considered to better understand the current limits on the performance of direct-drive inertial confinement fusion experiments on OMEGA with cryogenically layered solid deuterium–tritium targets. A comprehensive reconstruction effort has been established at the Laboratory for Laser Energetics to infer hot-spot and shell conditions at stagnation from a large collection of x-ray, neutron, and particle detectors along multiple lines of sight. Several time-gated and time-integrated x-ray imagers are being used to record the shape of the hot-spot plasma. A 3D hot-spot x-ray emission tomography technique has been developed to infer low-mode drive asymmetries from the hot-spot shape. A suite of neutron diagnostics is used to provide measurements of hot-spot flow velocity, ion temperature, and areal density. Here, the information obtained from the x-ray and neutron detectors will be combined into a coherent model of the shape of the hot spot and shell assembly.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Process parameter translation strategies for variable directed energy deposition spot size using 316L, copper, and Inconel 625

Directed energy deposition (DED) is a form of additive manufacturing available across a variety of laser spot diameter values, often referred to as spot sizes. However, there is no method to easily transfer process parameters across discrete spot sizes, leading to DED process parameters that are equipment specific and not widely applicable. In this study, a strategy is proposed and investigated for five spot sizes that keep the areal energy density constant while varying power, feed rate, and powder flow during the deposition of 316L stainless steel. An assessment of trends in hardness and microstructure is possible due to the novel production of components of a single material across several spot sizes using a single nozzle on a single DED system. The proposed strategy was used to nullify the hardness drop during functional grading of Inconel 625 and pure copper, enabling fabrication of multi-material sample that does not compromise desirable properties. This application shows the value in establishing more efficient process parameter development and understanding spot size influences on geometric and material property flexibility, to enable a more diverse powder-based DED design space and to increase the industry adoption of DED systems.

316L↗

Anticorrosive epoxy coatings from direct epoxidation of bioethanol fractionated lignin

The development of lignin-based anticorrosive epoxy coatings for steel protection is beneficial for both alleviating the fossil resource depletion and value-added utilization of lignin but remains a challenge due to the inherent heterogeneous structure of lignin. Here, in this study, we selectively extract the low molecular weight (MW) fraction of a crop residue-derived enzymatic hydrolysis lignin (EHL) through a bioethanol fractionation process and prepare epoxy resin by direct epoxidation of the bioethanol fractionated lignin (BFL). The coatings are then fabricated using 20–100 wt% of BFL-based epoxy resin (LEp) as the commercial epoxy resin substitute. The low MW and high p-hydroxyphenyl content of the BFL offer high solubility and good workability for BFL and LEp during epoxidation and coating production, respectively. Lignin-based coatings with 20–40 wt% LEp exhibit good adhesion property (5B) and superior corrosion resistance, compared to the commercial epoxy coating. Although coating with high LEp concentrations (i.e., 60–100 wt%) resulted in decreased adhesion strength, the coating with 100 wt% LEp still displayed corrosion protection performance comparable to that of the commercial epoxy coating. Overall, this study provides a simple and effective approach to converting lignin to epoxy resins for a wide variety of surface coating applications.

09 BIOMASS FUELS↗

Direct Numerical Simulations of Turbulent Flow over Misaligned Traveling Waves

Direct numerical simulations of turbulent flow over prescribed traveling waves in a half-channel flow setup subject to a combined streamwise and spanwise pressure gradient are performed at a friction Reynolds number of 180. The simulations undertaken in this study consider both flow-aligned (including opposing and following) and misaligned waves as we attempt to quantify the effect of wave misalignment on turbulence statistics, the pressure drag force, and the wave attenuation rate. For the simulations, we consider three characteristic wave age values corresponding to slow-, intermediate-, and fast-moving waves. Wave misalignment is taken into account by applying a spanwise pressure gradient vertical to the traveling waves, which results in a three-dimensional turbulent flow field above the moving waves. Key flow quantities such as the mean velocity, velocity variances, and momentum fluxes are found to vary with the wave parameters, confirming the findings of previous studies.

direct numerical simulation↗

A physics-based model for frost buildup under turbulent flow using direct numerical simulations

We present a new model for frost buildup under turbulent (and laminar) flow using direct numerical simulations. The physical model consists of two layers, the air and the frost. The air layer is fully resolved and consists of solving for the velocity, temperature, and vapor mass fraction fields. The frost layer thickness is resolved using conservation of mass and energy. Both phases are dynamically coupled using the immersed boundary method. Three-dimensional simulations are conducted in an open-channel configuration. A number of challenges need to be overcome to make these simulations feasible. First, to enforce far-field conditions of zero gradient and prescribed mean temperature and humidity, a source term is added to the energy and transport equations in the flow solver. Second, the mean frost thickness is subtracted after each time step to ensure a constant mean flow thickness and level of turbulence in the numerical domain. Third, a slow-time acceleration approach, which accelerates the frost buildup by a predetermined factor, is employed to bridge the gap between the fast turbulent and slow frost buildup time scales. Finally, a frost densification scheme is used to overcome the difficulties of vertically varying frost properties. The model is validated by comparing the frost thickness and frost thickness buildup rate over a period of one hour from a cooled flat plate experiment. As a result, both quantities compare favorably with experiments.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗