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At least 379 records · Page 21

Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy

There is growing interest in developing zeolites with novel internal structures that have optimal adsorptive capacity and high mechanical strength, while offering advantages, such as being light weight. We integrate computational and experimental methods to explore the effect of binder/zeolite types, and weight percentages on the mechanical strength of 13X zeolite and adsorption capacities of N 2 , H 2 O, and CO 2 for additive manufacturing (AM) applications with the goal of maximizing both adsorption and strength. Zeolite 13X mixtures and phyllosilicate binders (either bentonite or kaolin) are combined using molecular dynamics (MD) simulations to create structures with various binder/zeolite weight percentages. Further, adsorption capabilities and mechanical strength are assessed using the grand canonical Monte Carlo (GCMC) and ReaxFF modules, respectively. Our modeling shows that an optimized zeolite/binder ratio for N 2 adsorption is around 15 wt% for kaolin and roughly 10 wt% for bentonite. The resulting parameters can be applied to facilitate macro-scale computational fluid dynamics (CFD) and finite element method (FEM) simulations of an AM zeolite structure. We also performed Positron Annihilation Lifetime Spectroscopy (PALS) measurements on zeolite samples to explore the effect of changes in the internal volume. The results show an inverse relationship between the free volume and the solid loading and adding a binder changes the morphology of the zeolite-binder compound and decreases open-volume area significantly.

36 MATERIALS SCIENCE↗

Development of a Filtered CFD-DEM Drag Model with Multiscale Markers Using an Artificial Neural Network and Nonlinear Regression

Here, the accuracy of coarse-grained Euler-Lagrangian simulations of fluidized beds heavily depends on the mesoscale drag models to account for the influences of the unresolved sub-grid structures. Traditional filtered drag models are regressed with mesoscale markers such as voidage and slip velocities. In this research, a filtered drag was regressed with both mesoscale and macro-scale markers using fine grid Computational Fluid Dynamics - Discrete Element Method (CFD-DEM) simulations. The traditional non-linear regression method was compared with machine learning regression using an Artificial Neural Network (ANN) implemented in PyTorch and coupled with MFiX. The new drag showed higher accuracy than the Wen-Yu drag and another filtered drag derived from the two-fluid model. The nonlinear regression shows slightly better results than ANN regression in cases with similar R 2 values. The utilization of the gas inlet velocity as an additional macro-scale marker reduced the errors by up to 55.3% in the tested cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Drive-pressure optimization in ramp-wave compression experiments through differential evolution

Ramp-wave dynamic-compression experiments are used to examine quasi-isentropic loading paths in materials. The gradual and continuous increase in pressure created by ramp waves make these types of experiments ideal for studying nonequilibrium material behavior, such as solidification kinetics. In ramp-wave compression experiments, the input drive pressure to the experimental setup may be exerted through one of a number of different mechanisms (e.g., magnetic fields, gas-gun-driven impactors, or high-energy lasers) and is generally required for simulating such experiments. Yet, regardless of the specific mechanism, this drive pressure cannot be measured directly (measurements are generally taken at a location near the back of the experimental setup through a transparent window), leading to an inverse problem where one must determine the drive pressure at the front of the experimental setup (i.e., the input) that corresponds to the particle velocity (the output) measured near the back of the experimental setup. Furthermore, we solve this inverse problem using a heuristic optimization algorithm, known as differential evolution, coupled with a multiphysics, hydrodynamics code that simulates the compression of the experimental setup. By running many rounds of forward simulations of the experimental setup, our optimization process iteratively searches for a drive pressure that is optimized to closely reproduce the experimentally measured particle velocity near the back of the experimental setup. While our optimization methodology requires a significant number of hydrodynamics simulations to be conducted, many of these can be performed in parallel, which greatly reduces the time cost of our methodology. One novel aspect of our method for determining the drive pressure is that it does not require physical modeling of the drive mechanism and can thus be broadly applied to many types of ramp-compression experiments, regardless of the drive mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Cabin Thermal Management Analysis for SuperTruck II Next-Generation Hybrid Electric Truck Design

In this article, we present a multistage, coupled thermal management simulation approach, informed by physical testing where available, to aid design decisions for PACCAR's SuperTruck II hybrid truck cabin concept. Focus areas include cabin insulation, battery sizing, and sleeper curtain position, as well as heating, ventilating, and air-conditioning (HVAC) component and accessory configurations, to maintain or improve thermal comfort while saving energy. The authors analyzed weather data and determined the national vehicle miles traveled weighted temperature and solar conditions for long-haul trucks. Example weather day profiles were selected to approximate the 5th and 95th percentile weighted conditions. A daylong drive cycle was developed to impose appropriate external wind conditions during rest and driving periods. Using the National Renewable Energy Laboratory's vehicle HVAC modeling and simulation tool VTCab, HVAC load design trade-off studies for the new truck geometry concept were completed. Parameters analyzed included effects of paint color, insulation, glass transmissivity, and curtain location. Simulation results helped with early design material selections for efficient cabin climate control. A detailed three-dimensional computer-aided engineering (CAE), computational fluid dynamics (CFD), radiation, and human physiology co-simulation, referred to in this article as CAE Thermal-CFD, was used to evaluate thermal comfort and energy impacts of diffuser configurations and air supply settings in driving and hoteling modes. Analysis revealed that it is more difficult to heat the cabin in hoteling mode during the winter than to cool the space in the summer. This seasonal load profile drives the requirement of additional energy storage for heating comfort. To determine the battery capacity requirement, multiday HVAC operation drive cycle simulations were then completed, showing that a 15-kWh battery would be required for HVAC operation during hoteling. Results helped reduce cabin thermal loads, determine component sizing requirements, and improve occupant comfort to save fuel and contribute to the economic viability of the hybrid system.

33 ADVANCED PROPULSION SYSTEMS↗

Transducer Resolution Effect on Pressure Fluctuations Beneath Hypersonic Turbulent Boundary Layers

The size of a pressure transducer is known to affect the accuracy of measurements of wall-pressure fluctuations beneath a turbulent boundary layer because of spatial averaging over the sensing area of the transducer. In this paper, the effect of finite transducer size is investigated by applying spatial averaging or wavenumber filters to a database of hypersonic wall pressure generated from a direct numerical simulation (DNS) that simulates the turbulent portion of the boundary layer over a sharp 7° half-angle cone at nominally Mach 8. Here, a good comparison between the DNS and the experiment in the Sandia Hypersonic Wind Tunnel at Mach 8 is achieved after spatial averaging is applied to the DNS data over an area similar to the sensing area of the transducer. The study shows that a finite sensor size similar to that of the PCB132 transducer can cause significant attenuation in the root-mean-square and power spectral density (PSD) of wall-pressure fluctuations, and the attenuation effect is identical between cone and flat plate configurations at the same friction Reynolds number. The Corcos theory is found to successfully compensate for the attenuated high-frequency components of the wall-pressure PSD.

42 ENGINEERING↗

THERMAL MODELING OF HANFORD LEAD CANISTER’S HEATER BENCH TESTS

A computational fluid dynamics (CFD) model was built to simulate planned testing of heater assemblies for the Hanford Lead Canister (HLC) project. The HLC is a canister storage system that will contain heaters to simulate the decay heat of nuclear material and provide the canister storage system with environmental conditions equivalent to the operating conditions on a dry storage pad. The HLC will be equipped with long-term data collection and monitoring systems to provide an early warning of corrosion, pitting, cracking, or other signs of canister degradation that might threaten the integrity of the containment boundary over the potentially long term of dry storage. An important part of the HLC development is to confirm the function and ability of the electric heater assemblies that were specially designed to provide heating similar to the decay heat of nuclear material contained within the canister storage system. Heater bench testing is planned for early 2022 in a test configuration that does not include the canister. The goal of the bench testing is to verify that the heaters can replicate the decay heat of a canister with nuclear material and to validate the thermal models, which are critical to understanding the HLC’s thermal environment, including the local air flow within the canister storage system. Testing of the heater assemblies inside the canister system are planned in the future to validate canister level thermal models, and rigorous pre-deployment testing of the complete HLC cask and canister system is intended to be completed before the HLC is deployed in the 2025-2026 timeframe. This study presents the pre-test temperature predictions of the bench testing. A description of the heater assemblies and planned bench testing is presented. The model was developed with the commercial CFD code STAR-CCM+. An uncertainty analysis was run with the CFD model to determine the uncertainty in the temperature predictions and provide a range over which the predicted temperatures are expected to vary. The uncertainty analysis was performed by coupling STAR-CCM+ with the software Dakota, which provides advanced parametric analyses, including quantification of margins and uncertainty with computational models. This work is expected to provide insight into SNF canister behavior.

Suffield, Sarah R.↗

Effect of soot concentration on radiative transport in a 2 m JP-8 pool fire

Hubbard et al. (2024) investigated conjugate heat transfer in a 7.9 m JP-8 pool fire, utilizing both heavily sooting and non-sooting fuel models. Their findings indicated that all models produced pool radiative heat fluxes within the measurement uncertainty for large-scale outdoor experiments. This study aims to further investigate the influence of soot concentration on radiative transport. To this end, Large Eddy Simulations (LES) of a 2 m diameter JP-8 pool fire were conducted, employing four turbulent combustion chemistry models: the Eddy Dissipation Concept (EDC) and three variants of flamelet model. Additionally, three variations of the one-equation subgrid scale turbulence kinetic energy model, and multiple mesh resolutions were utilized. The primary validation metrics were pool radiative heat flux and plume radiative fraction, with simulation data compared to experimental results published by Blanchat et al. (2010). The EDC model produced high soot concentrations near the pool surface, resulting in a significant shielding effect. In contrast, the flamelet combustion model has different kinetic limiters for soot production, leading to soot formation higher in the flame, where it can be more readily oxidized. Flamelet models incorporating both acetylene and benzene contributions to soot growth demonstrated better agreement with experimental data. To assess the sensitivity of pool radiative heat flux to soot mass concentration, we used a one-dimensional approximation over a wide range of soot concentrations and compared it to three-dimensional solutions obtained using Discrete Ordinates. Furthermore, this analysis illustrates the impacts of soot shielding and Turbulence Radiation Interactions (TRI), with TRI emission enhancement factors predicted to be in the range of 3–5 near the edges of the plume.

Computational fluid dynamics↗

A review of computational methods for studying oscillating water columns – the Navier-Stokes based equation approach

This review evaluates the state-of-the-practice numerical tools used to predict the performance of Oscillating Water Column (OWC). The OWC is a widely studied Wave Energy Converter that provides a reliable form of renewable form of electricity that can potentially meet global energy needs. However, the fluid-flow phenomena affecting its hydrodynamic performance are not fully understood. While there has been the successful full-scale deployment of OWCs, various computational methods are being explored to optimize this technology. Potential flow theory is commonly used to evaluate the efficiency of OWCs; however, this assumption tends to over-predict the hydrodynamic performance. Recently, numerical studies using a diverse set of commercial, open-source, or in-house Computational Fluid Dynamics (CFD) using Reynolds Averaged Navier Stokes (RANS) and Large-Eddy Simulation codes show a better comparison to available experimental results but are computationally expensive. ANSYS Fluent was found to be the most widely used CFD code applied to the study of the OWCs, with a high degree of accuracy in terms of experimental validation of numerical results.

16 TIDAL AND WAVE POWER↗

Improved natural convection heat transfer correlations for reactor cavity cooling systems of high-temperature gas-cooled reactors: From computational fluid dynamics to Pronghorn

The Reactor Cavity Cooling System (RCCS) is a common reactor safety system in High Temperature Gas Cooled Reactors (HTGR) that removes heat from the Reactor Pressure Vessel (RPV) by radiation ($\sim 80\%$) and natural convection ($\sim 20\%$). For simulation of accident scenarios of HTGRs, intermediate fidelity and system codes models must be employed for limiting the models' execution time. While accurate quantification of the radiative heat transfer is available in these models, quantification of natural convection must rely on correlations of questionable accuracy for the Nusselt number. Commonly used correlations are based in experiments performed at low Rayleigh numbers and/or using isothermal walls in simplified geometries. Here, this work improves on the accuracy of natural convection heat transfer correlations in support for HTGR designs. These correlations include both local and average Nusselt numbers as a function of the global Rayleigh number, the local Rayleigh number, and the temperature profile at the hot wall of the RCCS. In the absence of dedicated experiments and the difficulty of performing high-fidelity simulations at realistic Rayleigh numbers, the data to fit the correlations are generated with Computational Fluid Dynamics (CFD) using Reynolds Averaged Navier-Stokes (RANS) models. First, a careful selection of the RANS turbulence model is performed by comparing the results obtained with different RANS turbulence models against high fidelity simulations of natural convection at $Ra \ 1 \times 10^{11}$ in a rectangular cavity. Next, the selected model is used to perform simulations of an HTGR cavity at different high Rayleigh numbers $\in [6.1 \times 10^{11},2.9 \times 10^{13}]$ to encompass several HTGR designs, assuming an isothermal RPV wall. The results obtained are used to fit a correlation for the average and space-varying Nusselt number as a function of the global and local Rayleigh numbers via a sparsity-promoting least-squares method. The selected RANS model is then used to perform simulations of a PBMR 400 HTGR cavity with the temperature profiles at the RPV wall obtained during a PLOFC transient. We use the results obtained to fit a temperature-dependent correction to the space-varying Nusselt number with the sparsity-promoting least-squares method. The results obtained in this work, enable system-level codes, such as Pronghorn, to perform higher-fidelity simulations of the heat exchange process in the RCCS while still maintaining a low computational cost.

42 ENGINEERING↗

Modeling airborne pathogen transport and transmission risks of SARS-CoV-2

An integrated modeling approach has been developed to better understand the relative impacts of different expiratory and environmental factors on airborne pathogen transport and transmission, motivated by the recent COVID-19 pandemic. Computational fluid dynamics (CFD) modeling was used to simulate spatial-temporal aerosol concentrations and quantified risks of exposure as a function of separation distance, exposure duration, environmental conditions (e.g., airflow/ventilation), and face coverings. The CFD results were combined with infectivity models to determine probability of infection, which is a function of the spatial-temporal aerosol concentrations, viral load, infectivity rate, viral viability, lung-deposition probability, and inhalation rate. Uncertainty distributions were determined for these parameters from the literature. Probabilistic analyses were performed to determine cumulative distributions of infection probabilities and to determine the most important parameters impacting transmission. This modeling approach has relevance to both pathogen and pollutant dispersion from expelled aerosol plumes.

60 APPLIED LIFE SCIENCES↗

Modeling and mitigating airborne pathogen risk factors in school buses

Computational fluid dynamics (CFD) models were developed to simulate the impact of different ventilation scenarios on airborne exposure risks in a 72-passenger school bus. Here, scenarios and factors that were investigated included a moving vs. stationary bus, impacts of a heating unit within the bus, and impacts of alternative ventilation scenarios with different combinations of openings (e.g., windows, door, emergency hatch). Results of the simulations showed that when the bus was stationary, use of the heater increased receptor concentrations unless there was another opening. When the bus was moving, simulations with at least two sets of openings separated from each other in the forward and aft directions produced a through-flow condition that reduced concentrations via dilution from outside air by a factor of ten or more. A single opening in a moving bus generally increased concentrations throughout the cabin due to increased mixing with minimal ventilation. The cumulative exposure risk (time-averaged concentrations) was found to be inversely correlated to the air exchange rate. Stationary and moving-bus scenarios that yielded above ~20 air changes per hour resulted in the lowest cumulative exposures. Recommendations from this study were implemented in new safety and operating procedures by the Albuquerque Public Schools Transportation Center.

60 APPLIED LIFE SCIENCES↗

Modelling Airborne Transmission and Ventilation Impacts of a COVID-19 Outbreak in a Restaurant in Guangzhou, China

Computational fluid dynamics (CFD) modelling was performed to simulate spatial and temporal airborne pathogen concentrations during an observed COVID-19 outbreak in a restaurant in Guangzhou, China. The reported seating configuration, overlap durations, room ventilation, layout, and dimensions were modelled in the CFD simulations to determine relative exposures and probabilities of infection. Results showed that the trends in the simulated probabilities of infection were consistent with the observed rates of infection at each of the tables surrounding the index patient. Alternative configurations that investigated different boundary conditions and ventilation conditions were also simulated. Increasing the fresh-air percentage to 10%, 50%, and 100% of the supply air reduced the accumulated pathogen mass in the room by an average of ~30%, ~70%, and ~80%, respectively, over 73 min. Overall, the probability of infection was reduced by ~10%, 40%, and 50%, respectively.

60 APPLIED LIFE SCIENCES↗

Numerical Investigation of the Spark Discharge Process in a Crossflow

The present study numerically investigates the spark discharge process under crossflow conditions using a thermal equilibrium plasma solver that fully couples the electromagnetic physics and fluid dynamics in a computational framework. Numerical results are validated by the comparison with experimental data. Here, the spark discharge experiment is performed in a constant volume vessel using an inductive coil ignition system for automotive applications, and the evolution of the spark channel is measured using high-speed imaging. The crossflow in the gap between the spark-plug electrodes is generated by a rotating fan with two different fan speeds, and the flow velocity across the gap is characterized by particle image velocimetry (PIV) measurement. A computational fluid dynamics (CFD) solver is employed to simulate the crossflow and provide the flow field variables (velocity, pressure, temperature) to the plasma solver. The crossflow velocity predicted in the flow simulation agrees well with the PIV data in that the non-uniform velocity profiles at monitoring points are reproduced by the CFD code. With the crossflow initialization in the plasma solver, the simulated spark discharge process from the breakdown to spark discharge matches the experimental data, including the voltage and circuit waveforms and the high-speed images of the spark channel evolution. The stretch of spark channel captured by plasma simulations agrees with the measured data. The plasma simulation reveals that the mean temperature of the spark channel is maintained at 5000 K during the discharge phase, and the temperature varies along the spark channel so that the highest value is obtained at the spark root on the center electrode. Overall, the results presented in this paper are meant to provide valuable information about the properties of the plasma generated by the spark discharge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Experimental and Computational Characterization of a Modified Sioutas Cascade Impactor for Respirable Radioactive Aerosols

Oak Ridge National Laboratory is collecting and characterizing aerosols released when spent nuclear fuel (SNF) rods are fractured in bending. An aerosol collection system was designed and tested to collect respirable sized (<10 μm aerodynamic diameter [AED]) particulates inside a hot cell facility. The setup is a modified version of the commercially available Sioutas cascade impactor, to which additional stages were added to expand the aerosol collection range from 2.5 to ~15 μm AED. To accommodate the additional stages and specific test conditions, the operating flow rate for aerosol collection was reduced, and testing was conducted by using pressure drop measurements, surrogate dust collection, and particle size characterization. The fluid flow distribution within the cascade and its stages was simulated in STAR-CCM+, and the stage-wise pressure drops obtained using the computational fluid dynamics model were then compared to experimental data. Lagrangian particle simulations were also performed, and stage-wise collection statistics were obtained from the simulation for comparison with the experimental data obtained using SNF-surrogate dust particles. The results provide valuable insights into the stage-wise particle collection characteristics of the modified cascade impactor and can also be used to improve the prediction accuracy of the manufacturer-determined analytical correlations.

aerosol modeling↗

Numerical Optimization of Spray-Guided Spark Assistance for Cold Idle Operation in a Heavy-Duty Gasoline Compression Ignition Engine

This article describes the results of a response surface model (RSM)-based numerical optimization campaign for spray-guided spark assistance at cold operations in a heavy-duty gasoline compression ignition (GCI) engine. On the basis of an earlier work on spark-assisted GCI cold combustion, a space-filling design of experiments (DoE) method was first undertaken to investigate a multitude of hardware design variables and engine operating parameters. The main design variables included the number of injector nozzles, fuel split quantities and injection timings, and spark timing. The objective variables were engine combustion efficiency (ŋ c ), maximum pressure rise rate (MPRR), and engine-out nitrogen oxide (NO x ) emissions. A total of 150 design candidates were automatically generated using the Sobol sequence method provided by the commercial software package, CAESES. Then, closed-cycle computational fluid dynamic (CFD) spark-assisted GCI simulations under cold idling operations were performed. The outcomes from the CFD-DoE design campaign were utilized to construct high-fidelity RSMs that allowed for further design optimization of the spark plug- and fuel injector-related design variables, along with fuel injection strategy parameters. A merit function with respect to objective variables was formulated with an appropriate weight assignment on each objective variable. Finally, the best design candidate was identified from the RSM-based optimization process and further validated in the CFD analysis. The best design candidate showed the potential to significantly improve combustion efficiency (ŋ c > 90%) over the baseline at cold idle while satisfying MPRR and NOx emissions constraints (MPRR < 5 bar/CAD and NO x < 4.5 g/kWh).

33 ADVANCED PROPULSION SYSTEMS↗

Exploring the Feasibility of INCONEL® ALLOY 740H® for Power Plant Headers: Integrating Machine Learning with Computational Fluid Dynamics (CFD)

This keynote presentation explores the behavior of headers—essential components of pipeline systems—using ANSYS simulation software and machine learning techniques. The study aims to predict the thermal and mechanical performance of headers under diverse conditions through both steady-state and transient simulations. We investigate critical parameters such as heat transfer coefficient, fluid velocity, and temperature to optimize header design. Conducted as part of a DOE project led by NCAT in collaboration with UNC Charlotte, this research encompasses multiple key topics. The initial section focuses on the behavior of header systems under steady-state conditions using ANSYS simulation. It underscores the importance of headers in industrial infrastructure, especially in the energy sector, and examines the implications of material selection and flow direction on heat transfer dynamics. Methodologically, we employ Computational Fluid Dynamics (CFD) analysis through ANSYS, detailing the development of models, material properties, geometry specifications, boundary conditions, and meshing strategies. Our simulations explore various operational parameters, including temperature and mass flow rates, crucial for predicting heat transfer coefficients and enhancing header design. Results from the study include parametric investigations into mesh sensitivity, viscosity model evaluations, and the effects of heat transfer locations, all validated against theoretical calculations. We conclude with insights on mesh optimization, the suitability of viscosity models, and recommendations for future research aimed at improving header system efficiency and sustainability in industrial applications.

20 FOSSIL-FUELED POWER PLANTS↗

Large-scale Multiphysics Simulations of Small Modular Reactors Operating in Natural Circulation

Thanks to the advancements in high-performance computing, advanced modeling and simulation have become crucial in driving the development and deployment of next-generation nuclear reactors, such as small modular reactors (SMRs). SMRs offer the promise of cost-effective baseload electricity production and improved safety, while addressing some of the challenges associated with large reactor designs, such as high capital costs and extended construction timelines. As part of the Exascale Computing Project, the large-scale multiphysics simulation of an entire SMR primary system has been achieved by combining computational fluid dynamics and neutronics. In addition to the successful demonstration of full-core SMR simulations, the current study integrated the impact of natural circulation into the system. Natural circulation is the primary mechanism driving coolant circulation in SMRs. The mass flow rate in the core depends on the core power, and a numerical model has been developed to predict it. The pressure drop caused by the helical coil steam generator was also accounted for by developing a pressure drop correlation based on high-fidelity large eddy simulation results, further improving prediction accuracy. In conclusion, the results of the study demonstrate that the implemented natural circulation model is effective in predicting the responses of SMR full-core multiphysics simulations.

ECP↗

Gaussian integral method for void fraction

Here, a novel method, the Gaussian Integral Method (GIM), is presented for calculating void fractions in Computational Fluid Dynamics–Discrete Element Method (CFD-DEM) simulations. GIM is versatile and applicable to various grid types, including structured and unstructured polyhedral meshes, without requiring special boundary treatments. An optimization technique is introduced to make GIM independent of grid resolution and type. The method is validated against experimental data from a fluidized bed, demonstrating that GIM produces realistic simulations closely resembling experimental observations. Additionally, unstructured polyhedral grids using GIM outperform structured grids of equivalent resolution, yielding results more aligned with experimental data. The gradient of the void fraction is computed in the CFD solver and utilized in the DEM solver for precise estimation at particle locations. Overall, GIM provides an effective solution for void fraction calculations in particulate media simulations with complex geometries, enhancing the accuracy and applicability of CFD-DEM simulations for industrial processes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗