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DOE OSTI2021

Simulation of the PBX 9501 Self-Ignited Heavily Confined Cookoff Test

The PBX 9501 self-ignited thermally damaged explosive (SITX) test was carried out by Holmes et al. A 6-inch diameter sphere made of the PBX 9501 was heated inside a steel confinement vessel until it underwent a thermal explosion. This test provided measured temperature data that was used to define a boundary condition to carry out post-experiment finite element (FE) thermal simulations and comparisons of the FE thermal response with the experimental time to thermal ignition and internal temperature measurements at the center of the PBX 9501 sphere. Finite element models of this experiment were constructed using the heat transfer code Aria. A cookoff model for PBX 9501 was used to simulate the thermal decomposition of PBX 9501 and to predict the time to thermal ignition. An inverse heat conduction scheme was designed and applied to estimate a 1D temperature boundary condition.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2024

Implementation of the Glued Sphere Discrete Element Model for Non-Spherical Particles in MFiX Software

To enhance solver capabilities, simulation flexibility and model validation within the MFiX software, the U.S. Department of Energy (DOE) is funding efforts to develop and integrate the glued-sphere discrete element method into the latest version of MFiX as a dedicated computational module. The glued-sphere discrete element method is a numerical technique to depict the behavior of non-spherical particles in granular flows or particulate systems by representing them as a collection of component spheres. These spheres are bonded together to approximate the shape and mechanical/chemical properties of a more complex particle. The method effectively reuses the existing sphere-sphere collision algorithm, interphase momentum and heat transfer calculations utilized in the traditional discrete element method, extending these capabilities to non-spherical particles. Additionally, this method explicitly resolves intra-particle temperature and species distributions. The MFiX glued-sphere computational module includes tools for generating glued sphere configurations, a dedicated solver, and visualization capabilities in post-processing. More specifically within the computational module, collision detection and calculations were first performed on component spheres and then mapped onto non-spherical particles. The linear spring-dashpot model was utilized to simulate the sphere-sphere interactions.

Ke, Renjie↗

NASA NTRSDate not supplied

The Effects of Experimentally Induced Zircon Annealing on Melt Inclusion-Zircon Geochemistry: A Case Study of Archean Zircon From the Barberton Complex

Crystalline melt inclusions (MIs) in Archean zircons can potentially constrain the evolution of magmatic processes. However, to obtain a homogeneous glassy MI representative of the parent melt, devitrified MIs must be heated at temperatures above the liquidus. Although, it is well known that radiation damaged domains in MI-host zircon undergo temperature-time dependent annealing, the effects of annealing on zircon stable isotope and trace element compositions has received less attention. In this study, we heated multiple aliquots of low-magnetism zircons with relatively low levels of radiation damage (Deff<9.6x1014 α-events/mg) from a 3.304 Ga tonalite gneiss xenolith from the Barberton greenstone belt (sample B87-18; Kamo and Davis, 1994) in an internally-heated pressure vessel at 0.4GPa and 1000–1200°C. Zircons were imaged by SEM (CL, BSE) to determine the zoning patterns around the MIs. The radiation damage preserved in the heated and unheated zircons was determined by measuring broadening of the 3(SiO4) Raman stretching band of zircon (FWHM). Oxygen isotope ratios (δ18O), OH/O ratios, and trace and rare earth element (TREE) concentrations were measured in the zircons and MIs using SIMS. The FWHM and Raman shift of the zircon 3(SiO4) band show a systematic increase of zircon crystallinity with increasing experimental temperature. Despite increasing crystallinity, the 3(SiO4) FWHM is not correlated with δ18O(Zrn) values in the heated or unheated zircons, suggesting that δ18O was not altered by laboratory heating in these low initial radiation damage zircons. FWHM and OH/O are positively correlated in both heated and unheated zircons. The unheated zircons have the largest FWHM and OH/O (OH/OMAX=3.5×10-4) suggesting that H2O was lost during experimental heating due to the progressive annealing of radiation-damaged domains in the zircons. Zircon TREE concentrations and FWHM values are not correlated despite the presence of TREE altered domains in both the heated and unheated zircons. Our results demonstrate that pre-experimental zircon TREE concentrations and δ18O(Zrn) remain intact during laboratory heating of crystalline MIs in zircon, while secondary H2O hosted in radiation damaged domains is partially lost. Thus, MIs in low initial radiation damage Archean zircon are a potentially viable tool for constraining melt compositions.

Joseph P. Gonzalez↗

DOE OSTI2024

NeuroSEM: A hybrid framework for simulating multiphysics problems by coupling PINNs and spectral elements

Multiphysics problems that are characterized by complex interactions among fluid dynamics, heat transfer, structural mechanics, and electromagnetics, are inherently challenging due to their coupled nature. While experimental data on certain state variables may be available, integrating these data with numerical solvers remains a significant challenge. Physics-informed neural networks (PINNs) have shown promising results in various engineering disciplines, particularly in handling noisy data and solving inverse problems in partial differential equations (PDEs). However, their effectiveness in forecasting nonlinear phenomena in multiphysics regimes, particularly involving turbulence, is yet to be fully established. Here, this study introduces NeuroSEM, a hybrid framework integrating PINNs with the highfidelity Spectral Element Method (SEM) solver, Nektar++. NeuroSEM leverages the strengths of both PINNs and SEM, providing robust solutions for multiphysics problems. PINNs are trained to assimilate data and model physical phenomena in specific subdomains, which are then integrated into the Nektar++ solver. We demonstrate the efficiency and accuracy of NeuroSEM for thermal convection in cavity flow and flow past a cylinder. The framework effectively handles data assimilation by addressing those subdomains and state variables where the data is available. We applied NeuroSEM to the Rayleigh-B´enard convection system, including cases with missing thermal boundary conditions and noisy datasets. Finally, we applied the proposed NeuroSEM framework to real particle image velocimetry (PIV) data to capture flow patterns characterized by horseshoe vortical structures. Our results indicate that NeuroSEM accurately models the physical phenomena and assimilates the data within the specified subdomains. The framework’s plug-and-play nature facilitates its extension to other multiphysics or multiscale problems. Furthermore, NeuroSEM is optimized for efficient execution on emerging integrated GPU-CPU architectures. This hybrid approach enhances the accuracy and efficiency of simulations, making it a powerful tool for tackling complex engineering challenges in various scientific domains.

42 ENGINEERING↗

DOE OSTI2022

A Machine Learning-Assisted Framework to Control Thermally Anisotropic Building Envelopes in Residential Buildings

To curb the energy consumption of buildings and their related CO2 emissions, Oak Ridge National Laboratory (ORNL) has developed the thermally anisotropic building envelope (TABE) —a multi-layer design comprising insulation materials and metal foils connected to thermal loops. In this study, a machine learning-assisted framework was developed to control the TABE in residential buildings to reduce the computation load for future optimal rule-based control and application. First, a 2D finite element model was established in COMSOL to calculate the hourly heat flux through exterior walls installed with the TABE. Then, TABE wall heat fluxes were simulated for various given indoor and outdoor boundary conditions, as well as thermal loops fluid temperatures and flow rates. Since the finite element simulations are computationally expensive, an artificial neural network (ANN) was then trained to use as a proxy of the finite element (COMSOL) modeling. Finally, the trained ANN model was coupled with the EnergyPlus model to predict the energy consumption of a US Department of Energy prototype single-family house installed with the TABE. An optimal simple rule-based control was determined from predefined rules for a case study. The results demonstrate that the developed machine learning–assisted framework can reduce 99.9% of the computation time while efficiently managing residential building energy for installed TABE walls.

Shen, Zhenglai↗

DOE OSTI2017

Characterization of Flame Cut Heavy Steel: Modeling of Temperature History and Residual Stress Formation

Heavy steel plates are used in demanding applications that require both high strength and hardness. An important step in the production of such components is cutting the plates with a cost-effective thermal cutting method such as flame cutting. Flame cutting is performed with a controlled flame and oxygen jet, which burns the steel and forms a cutting edge. However, the thermal cutting of heavy steel plates causes several problems. A heat-affected zone (HAZ) is generated at the cut edge due to the steep temperature gradient. Consequently, volume changes, hardness variations, and microstructural changes occur in the HAZ. In addition, residual stresses are formed at the cut edge during the process. In the worst case, unsuitable flame cutting practices generate cracks at the cut edge. The flame cutting of thick steel plate was modeled using the commercial finite element software ABAQUS. The results of modeling were verified by X-ray diffraction-based residual stress measurements and microstructural analysis. The model provides several outcomes, such as obtaining more information related to the formation of residual stresses and the temperature history during the flame cutting process. In addition, an extensive series of flame cut samples was designed with the assistance of the model.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Design, fabrication, simulation, and testing of additively manufactured lattice-based copper heat sinks

Here, this study investigates the potential advantages of lattice structure-based bound metal material extrusion (MEX) 3D printing for fabricating high-performance copper heat sinks. Copper powder-filled polymer filaments, with a copper content of > 90 wt.%, were developed specifically for the bound metal MEX 3D printing process. Three types of structures—planar, strut, and surface lattices—were 3D printed to facilitate efficient heat transfer pathways within the heat sinks. Subsequent post-processing steps, including polymer removal and sintering, were performed to achieve dense copper parts. Hot isostatic pressing was further employed to enhance the sintered density from 93 to 98%. Finite element analysis (FEA) simulations were conducted to assess the heat transfer efficiency of the designs, and heat transfer experiments were performed using a custom setup to validate the simulation results. Additionally, this research explores the use of extended hold times during pre-sintering and a reduced atmosphere to enhance the %IACS values (electrical conductivity) and thermal performance of the bound metal MEX 3D printed copper heat sinks. The investigation combines experimental analysis, including simulations and heat transfer experiments, to gain insights into the structure-material property relationships and optimize the thermal performance of the printed heat sinks.

Ajjarapu, Kameswara Pavan Kumar [Oak Ridge Nationa↗

NASA NTRS1987

Heat generation in Aircraft tires under yawed rolling conditions

An analytical model was developed for approximating the internal temperature distribution in an aircraft tire operating under conditions of yawed rolling. The model employs an assembly of elements to represent the tire cross section and treats the heat generated within the tire as a function of the change in strain energy associated with predicted tire flexure. Special contact scrubbing terms are superimposed on the symmetrical free rolling model to account for the slip during yawed rolling. An extensive experimental program was conducted to verify temperatures predicted from the analytical model. Data from this program were compared with calculation over a range of operating conditions, namely, vertical deflection, inflation pressure, yaw angle, and direction of yaw. Generally the analytical model predicted overall trends well and correlated reasonably well with individual measurements at locations throughout the cross section.

Dodge, Richard N.↗

NASA NTRS1975

Finite-element solution for a combined radiative-conductive analysis with mixed diffuse-specular surface characteristics

The finite-element method has been applied to solve a combined radiative-conductive heat transfer problem for a large space telescope similar to those used in orbiting satellites. The derivation of the underlying matrices and associated solution algorithm for a 2-D triangular element is presented in detail. The resulting expressions for this triangular element typify such an analysis, which yields constitutive matrices when the heat equation is cast in the matrix form. The relevant matrices include those pertaining to thermal conductance, internal heat generation, radiative exchanges, and all possible external thermal loadings. Emphasis is placed on the treatment of non-linear radiative interchange between surfaces in an enclosure having mixed diffuse-specular surface characteristics. Essential differences in governing equations describing these distinctive surface characteristics are identified. Concluding remarks are drawn from an example simulating a Cassegrainian space telescope.

Lee, H.-P.↗

NASA NTRS1991

Characterization and wall compatibility testing of a 40K pound thrust class swirl-coaxial injector and calorimeter combustion chamber

Subscale injector-combustor tests under the NASA Space Transportation Engine Thrust Chamber Technology program measured characteristic velocity (c-asterisk) efficiencies and wall heat fluxes for the pressure range 1710 psia to 2360 psia and for the overall O2/H2 mixture ratio range 5.5 to 6.4. Tests involving radially-uniform mixture ratio profiles produced c-asterisk efficiencies above 99 percent; nonuniform profiles associated with wall durability-enhancement schemes resulted in lower efficiencies. Though all three wall protection methods proved successful at reducing wall heat flux, scarfing of the outer-row, swirl-coaxial injection elements was the technique which resulted in the least debit in c-asterisk per unit reduction in heat flux.

Petersen, E. L.↗

NASA NTRS1982

The evolution of the moon - A finite element approach

The present lunar evolution model analyzes the thermal history of a self-gravitating spherical planetary body, including the effects of viscous dissipation, internal melting, adiabatic gradient, core formation, variable viscosity, radioactive nucleide decay, and a depth-dependent initial temperature profile, together with physical parameters corresponding to the moon. Although no initial basalt ocean is assumed, partial melting is observed early in the model moon's history. This is suggested to be related to the formation of the basalt maria. The model's present lithospheric thickness is 600 km, with core-mantle temperatures close to 1600 K and surface heat flux of 25.3 mW/sq m. The finite element method is judged to be applicable to the problem of planetary evolution, although faster solution algorithms will be required for the examination of a sufficient number of models.

Chacko, S.↗

NASA NTRS1984

Heat generation in aircraft tires under braked rolling conditions

An analytical model was developed to approximate the internal temperature distribution in an aircraft tire operating under conditions of unyawed braked rolling. The model employs an array of elements to represent the tire cross section and considers the heat generated within the tire to be caused by the change in strain energy associated with cyclic tire deflection. The additional heating due to tire slip and stresses induced by braking are superimposed on the previously developed free rolling model. An extensive experimental program was conducted to verify temperatures predicted from the analytical model. Data from these tests were compared with calculations over a range of operating conditions. The model results were in reasonably good agreement with measured values.

Clark, S. K.↗

DOE OSTI2019

Electron Beam Welding of Nimonic 80A Superalloy: Microstructure Evolution and EBSD Study After Aging Heat Treatment

The purpose of this research was to evaluate integrity and microstructure changes of the electron beam-welded Nimonic 80A and the base metal after aging heat treatment process, i.e., 700 °C/72 h/air cooling. Here, microstructure, microhardness and tensile were investigated by various tools, i.e., scanning electron microscope with energy-dispersive spectroscopy and electron backscatter diffraction, x-ray diffraction analysis and Vickers hardness. Evaluation of microstructure shows that the weld zone mainly consists of columnar dendrites. The effect of aging heat treatment on the microstructure morphology and phase structure is very limited. Also, it was observed that there are obvious segregation and precipitates in intracrystalline and along the grain boundaries after aging heat treatment. Electron backscatter diffraction results show that the weld zone and base metal have a clear difference in the grain boundary characterization and kernel average misorientation at room temperature and after aging heat treatment, which leads to a difference in microhardness of the weld zone. In addition, the relationship between microhardness and tensile strength is discussed.

36 MATERIALS SCIENCE↗

NASA NTRS1989

A finite element solution algorithm for nonlinear thermal problems with severe gradients

An implicit enthalpy - flux component finite element algorithm is presented for nonlinear thermal problems with severe gradients. The algorithm is formulated to permit efficient solution of nonlinear heat transfer problems for unstructured meshes with a large range of element sizes. Two transient conduction examples illustrate the effectiveness of the approach for problems with high temperatures and steep gradients.

Thornton, Earl A.↗

DOE OSTI2019

Modeling of the Heat-Affected and Thermomechanically Affected Zones in a Ti-6Al-4V Inertia Friction Weld

Inertia friction welding has been used across the aerospace, automotive, and power-generation industries for the fabrication of complex axisymmetric components for over forty years. The process involves one axisymmetric piece being held stationary and another piece being brought into contact set to rotate about its axis of symmetry by a flywheel with the system under an applied load across the joint. Plasticization at the joint interface through the frictional heating sees the two pieces bond together. The titanium alloy Ti-6Al-4V has been widely studied for inertia welding applications. A successful selection of processing parameters (flywheel energy and mass, applied load) allows an inertia welding process which produces a very high-integrity weld, with a minimal heat-affected zone (HAZ) and thermomechanically affected zone (TMAZ), formed as a narrow band at the interface and extending further into the material. The width of this narrow band of heated material is dependent upon the process parameters used. A series of experimental inertia friction welds were performed using Ti-6Al-4V, and a finite element (FE) modeling framework was developed using the FE code Deform in order to predict the widths of the HAZ and TMAZ at the weld interface. The experimentally observed HAZ boundaries were correlated with the thermal fields from the FE model, while TMAZ boundaries were correlated with the Von Mises plastic strain fields.

42 ENGINEERING↗

NASA NTRS1993

STE thrust chamber technology: Main injector technology program and nozzle Advanced Development Program (ADP)

The purpose of the STME Main Injector Program was to enhance the technology base for the large-scale main injector-combustor system of oxygen-hydrogen booster engines in the areas of combustion efficiency, chamber heating rates, and combustion stability. The initial task of the Main Injector Program, focused on analysis and theoretical predictions using existing models, was complemented by the design, fabrication, and test at MSFC of a subscale calorimetric, 40,000-pound thrust class, axisymmetric thrust chamber operating at approximately 2,250 psi and a 7:1 expansion ratio. Test results were used to further define combustion stability bounds, combustion efficiency, and heating rates using a large injector scale similar to the Pratt & Whitney (P&W) STME main injector design configuration including the tangential entry swirl coaxial injection elements. The subscale combustion data was used to verify and refine analytical modeling simulation and extend the database range to guide the design of the large-scale system main injector. The subscale injector design incorporated fuel and oxidizer flow area control features which could be varied; this allowed testing of several design points so that the STME conditions could be bracketed. The subscale injector design also incorporated high-reliability and low-cost fabrication techniques such as a one-piece electrical discharged machined (EDMed) interpropellant plate. Both subscale and large-scale injectors incorporated outer row injector elements with scarfed tip features to allow evaluation of reduced heating rates to the combustion chamber.

Source record↗

DOE OSTI2017

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions that relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2026

Numerical-heating effects in atmospheric pressure streamer discharges simulated with a PIC code

Artificial heating in plasma simulations is a well-known phenomenon which occurs when, among other things, the Debye length is poorly resolved by the simulation mesh. Here, in this work, the degree to which numerical-heating occurs during a simulation of a nanosecond atmospheric pressure streamer discharge is examined. The streamer is simulated using a two-dimensional finite-element, particle-in-cell code Empire, which uses direct simulation Monte Carlo for binary particle interactions. Initially, an estimate of the numerical-heating rate applied to Empire is performed using a simple plasma model. Second, a positive atmospheric pressure streamer discharge simulation is performed to study the effects of numerical heating on plasma density, electron temperature, and streamer velocity. The nominal Debye length is approximately 1 μm and the amount of numerical heating introduced in the simulation is varied by using mesh sizes ranging from 2 μm to 20 μm. A measurable numerical heating quantity is proposed that can be used to estimate the appropriate element size and quantify the numerical-heating that can be expected over the simulation time for an atmospheric pressure streamer. In conclusion while Δx/λ D violations can be an issue it is not likely to be an issue with streamer discharges that are temporally short and occur in environments where collision frequencies are high. This result validates the rationale of grid size choices for a large amount of previously published works where Δx/λ D violation was not clearly addressed. Primary finding of this work is that numerical heating is of minor concern for plasma simulations where electron–neutral collisions are numerous such that multiple collisions can occur within a single plasma period.

Nikic, Dejan [University of New Mexico, Albuquerqu↗