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NASA NTRSDate not supplied

Computational Study of Oxidative Etch Pitting in FiberForm and the Effect on Its Material Properties

Erosion of carbon due to oxidation does not occur uniformly but through the formation of localized etch pits because of active surface sites. These active sites are formed due to the presence of atomic defects on the carbon surface, and have much higher reactivity compared to average non-defective sites. Thus, these active sites are first to react during ablation, resulting in their removal. This causes all the neighboring atoms to be defective and increase their reactivity, thus leading to the localized carbon removal around these “active” sites. In this manner, these highly reactive defective sites serve as nucleation sites for the formation and growth of etch pits with potentially detrimental effects on the structural integrity. In order to understand the influence of these etch pits on the material properties of carbon fiber microstructures, we have developed a new capability within direct simulation Monte Carlo (DSMC) to capture the etch pit formation process. This capability is developed within the DSMC code SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) and can model the material removal in presence of active sites leading to the formation of etch pits. The focus of the current work will be to study the effect of etch pits on the material properties of FiberForm, a commonly used base material within many thermal protection system materials (TPS). The microstructure of virgin FiberForm obtained directly from X-ray microtomography experiments is used within SPARTA to obtain the ablated geometries with etch pits. These pitted microstructures are then imported within the Porous Microstructure Analysis (PuMA) software and various material properties such as elasticity, thermal conductivity, and permeability are computed. The variation of these properties as a result of the complex evolution of the surface topology due to etch pit formation is studied and analyzed. Furthermore, the effect of pitting is compared to the case of shrinking fibers, which has been the standard for modelling ablation of carbon structures; and significant differences are observed. Thus, such a physically realistic modeling of material removal through the formation of etch pits will be helpful in predicting the degradation of carbon-based TPS more accurately during oxidation; as well as other mechanisms such as spallation, which involves the removal of chunks of material into the flow due to etch pit growth. This will ultimately improve our understanding of the failure modes in these materials due to ablation.

Carbon Ablators↗

NASA NTRSDate not supplied

Simulation of Oxidative Etch Pit Formation and Growth on FiberForm

Erosion of carbon surfaces due to oxidation does not occur uniformly but through the formation of localized etch pits because of active surface sites. These active sites are formed due to the presence of atomic defects on the carbon surface and have much higher reactivity compared to average non-defective sites. Thus, these active sites are the first to react during ablation, resulting in their removal. This causes all the neighboring atoms to be defective, and increasing their reactivity, thus leading to localized carbon removal around these “active” sites. In this manner, these highly reactive defects serve as nucleation sites for the formation and growth of etch pits, with detrimental effects on the structural integrity. In order to understand the influence of these etch pits on the material properties of carbon fiber microstructures, we have developed a new capability within direct simulation Monte Carlo (DSMC) to capture the etch pit formation process. This capability is developed within the DSMC code SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) and can model the material removal in the presence of active sites leading to the formation of etch pits. The focus of the current work will be to study the effect of etch pits on the material properties of FiberForm, the precursor substrate of the PICA Thermal Protection System (TPS) material. The microstructure of virgin FiberForm obtained directly from X-ray microtomography scans is used within SPARTA to obtain the ablated geometries with etch pits. These pitted microstructures are then imported into the Porous Microstructure Analysis (PuMA) software and various material properties such as thermal conductivity, elasticity, and permeability are computed. The variation of these properties because of the complex evolution of the surface topology due to the formation of etch pits is studied and analyzed. Furthermore, the effect of pitting is compared to the case of uniform radial shrinking of fibers, which has been the standard for modelling ablation of carbon structures, and significant differences are observed. Thus, a physically realistic model of material removal through the formation of etch pits will be helpful in predicting the degradation of carbon-based TPS more accurately during oxidation; as well as other mechanisms such as spallation, which involves the removal of chunks of material into the flow due to the growth of etch pits. This will ultimately improve our understanding of the failure modes in these materials due to ablation.

DSMC↗

NASA NTRSDate not supplied

Simulation of Oxidative Etch Pit Formation and Growth on FiberForm

DSMC↗

DOE OSTI2022

Effects-Based Monitoring of Geomagnetically-Induced Current Using a Convolutional Neural Network

Geomagnetically-induced current (GIC) due to space weather can flow in the power grid causing undesirable effects such as transformer overheating, misoperation of protection devices, and potential blackouts. It is therefore important to monitor GIC in the power grid to improve online situational awareness and decision-making of system operators during a geomagnetic disturbance. To avoid the costly installation of GIC monitors at transformers’ neutrals, it is desirable to find correlations between GIC and already-monitored parameters. Hence, this work proposed the use of a convolutional neural network (CNN) to compute GIC amplitudes from learned patterns in the time-series data of transformer even harmonic currents. Using an electromagnetic transient program, GIC injection simulations were performed for a modeled Dominion Energy Virginia (DEV) substation with two 504 MVA, 500/230 kV transformers. Data collected from these offline simulations were used to train the CNN to provide online GIC monitoring. Testing the CNN performance involved using real GIC measurements from published literature and from a physical GIC monitor in the DEV area. Finally, the results showed that the proposed method was able to provide GIC readings with a root mean squared error of 1.56 A/phase (equivalent to an average accuracy of 94%) for these real GIC waveforms.

42 ENGINEERING↗

NASA NTRS2011

Base Flow Investigation of the Apollo AS-202 Command Module

In recent years, both Europe and the US are developing hypersonic research and operational vehicles. These include (re)entry capsules (both ballistic and lifting) and lifting bodies such as ExoMars, EXPERT, ARV, CEV and IXV. The research programs are meant to enable technology and engineering capabilities to support during the next decade the development of affordable (possibly reusable) space transportation systems as well as hypersonic weapons systems for time critical targets. These programs have a broad range of goals, ranging from the qualification of thermal protection systems, the assessment of RCS performances, the development of GNC algorithms, to the full demonstration of the performance and operability of the integrated vehicles. Since the aerothermodynamic characteristics influence nearly all elements of the vehicle design, the accurate prediction of the aerothermal environment is a prerequisite for the design of efficient hypersonic systems. Significant uncertainties in the prediction of the hypersonic aerodynamic and the aerothermal loads can lead to conservative margins in the design of the vehicle including its Outer Mould Line (OML), thermal protection system, structure, and required control system robustness. The current level of aerothermal prediction uncertainties results therefore in reduced vehicle performances (e.g., sub-optimal payload to mass ratio, increased operational constraints). On the other hand, present computational capabilities enable the simulation of three dimensional flow fields with complex thermo-chemical models over complete trajectories and ease the validation of these tools by, e.g., reconstruction of detailed wind tunnel tests performed under identified and controlled conditions (flow properties and vehicle attitude in particular). These controlled conditions are typically difficult to achieve when performing in flight measurements which in turn results in large associated measurement uncertainties. Similar problems arise when attempting to rebuild measurements performed in "hot" ground facilities, where the difficulty level is increased by the addition of the free-flow characterization itself. The implementation of ever more sophisticated thermochemical models is no obvious cure to the aforementioned problems since their effect is often overwhelmed by the large measurement uncertainties incurred in both flight and ground high enthalpy facilities. Concurrent to the previous considerations, a major contributor to the overall vehicle mass of re-entry vehicles is the afterbody thermal protection system. This is due to the large acreage (equal or bigger than that of the forebody) to be protected. The present predictive capabilities for base flows are comparatively lower than those for windward flowfields and offer therefore a substantial potential for improving the design of future re-entry vehicles. To that end, it is essential to address the accuracy of high fidelity CFD tools exercised in the US and EU, which motivates a thorough investigation of the present status of hypersonic flight afterbody heating. This paper addresses the predictive capabilities of after body flow fields of re-entry vehicles investigated in the frame of the NATO/RTO - RTG-043 Task Group and is structured as follows: First, the verification of base flow topologies on the basis of available wind-tunnel results performed under controlled supersonic conditions (i.e., cold flows devoid of reactive effects) is performed. Such tests address the detailed characterization of the base flow with particular emphasis on separation/reattachment and their relation to Mach number effects. The tests have been performed on an Apollo-like re-entry capsule configuration. Second, the tools validated in the frame of the previous effort are exercised and appraised against flight-test data collected during the Apollo AS-202 re-entry.

Walpot, Louis M. G.↗

DOE OSTI2024

Impact of Heaters on Molten Salt Reactors Dynamics

Recently, there has been renewed interest in the Molten Salt Reactor (MSR) concept. This interest is mainly due to its advantages over Light Water Reactors (LWRs). Among these advantages are the flexibility in the fuel choice and the possibility to burn actinides [1]. Currently, two molten research reactors are under development. A 2 MW molten salt experimental reactor has been constructed and is planned for operation in China. A 1 MW Molten Salt Research Reactor is under construction in the United States [2]. Thus, Research and Development (R&D) programs are needed for the MSR technology. Reactor dynamics studies are crucial safety evaluation studies. The development of reactor dynamics tools for MSRs started during the Molten Salt Reactor Program (MSRP) at ORNL, focusing on the Molten Salt Reactor Experiment (MSRE) [3]. Although various dynamic simulation tools are available, R&D efforts to develop specialized tools for MSRs are still ongoing [4]. The primary motivation for this interest is the goal of commercializing MSRs. Developing a dynamics tool for MSRs is crucial for analyzing their safety and supporting their demonstration efforts. A crucial safety issue in MSRs is ensuring that the fuel salt in the primary loop remains molten. This concern becomes particularly important when the reactor operates at lower power levels. Most chloride and fluoride salts used as fuel have a melting point of approximately 450 °C [5]. Therefore, maintaining fuel salt temperatures above this melting point is essential to prevent it from freezing. Freezing of the fuel salt can lead to volume expansion, potentially causing damage to reactor components [6]. Moreover, it can create local blockages within fuel salt channels, reducing cooling efficiency and resulting in hot spots [7]. Various methods can prevent fuel salt from freezing at low power levels. These include reducing the fuel mass flow rate in the primary loop, decreasing heat exchange between the primary and secondary loops in the reactor, and using electric fuel salt heaters. Reducing the mass flow rate of fuel salt in the primary loop can increase the fuel salt transit time in the core, enhancing heat production and increasing temperature. However, it can potentially lead to challenges. These include increasing the potential for fuel salt deposition on the reactor channel walls [8], affecting the overall heat transfer processes. Thus, alternative methods should be used [9]. This research investigates the effects of fuel salt heaters on the dynamics and stability during MSR operation. The investigation includes studying the reactor stability with the fuel salt heaters on and off. In addition, the reactor response to transients is compared with and without the operation of fuel salt heaters. These transients include reactivity insertion, primary and secondary pump failure, and heat sink temperature increase. The results of the reactivity insertion transient are presented in the summary.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

A preconceptual design of an inverted Stable-Salt Reactor

This paper presents a preconceptual design of an inverted stable-salt reactor (SSR), with the unique feature that the static fuel salt is accommodated in one single bulk fuel container, while the coolant salt is circulating through the core via flow tubes penetrating the fuel container.The inverted SSR is expected to substantially decrease the capital cost compared to the state-of-the-art SSR such as the SSR-W designed by Moltex Energy, because one single gas vent at the top of the fuel container is required in the inverted SSR to prevent the leakage of the radioactive fission product gases instead of one gas vent in each of the hundreds of thousands of fuel tubes in SSR-W. In addition, the operation of the inverted SSR is largely simplified. However, numerous challenges associated with the design of the inverted SSR still remain to be overcome. Preliminary neutronics and thermal-hydraulics performance characteristics of the inverted SSR are assessed in this study. A viable core configuration of the inverted SSR is identified, and the superior characteristics of the inverted SSR, including a better neutron economy and a lower maximum fuel temperature, are demonstrated in this paper. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Iron precipitation under controlled oxygen flow: Mineralogical implications for BIF precursors in the Archean ocean

Banded iron formation (BIF) deposition in the Archean ocean is thought to have been initiated by the oxidation of dissolved iron into ferric primary precursor phases that descended through the water column and were deposited on the seafloor. Effective interpretation of the trace element and isotopic composition of BIFs in the geologic record requires an understanding of the identity and longevity of those precursor phases. Temporal and spatial variation in oxidant concentration and ocean chemistry may have driven precursor mineralogy. Furthermore, precursor phases may undergo transitions during descent and burial. This experimental study follows the evolution of iron mineralogy, speciation, and redox state during the precipitation of iron under variable oxygen fluxes and in fluids containing different iron-complexing anions (chloride, sulfate, and phosphate). Additionally, suspensions collected after incomplete oxidation were anoxically aged to simulate changes to precursor mineralogy during descent below the seawater redoxcline. Results from X-ray diffraction, sequential dissolution, colorimetric determination of Fe redox state, and Fe K-edge X-ray absorption fine structure spectroscopy showed that under all experimental conditions, intermediate precipitates collected before complete iron uptake contained mineralized ferrous iron. Purely ferric mineral assemblages were not observed until iron was removed from solution. In low-oxygen experiments, intermediate precipitates contained phases with stoichiometric Fe 2+ , including magnetite, vivianite, and green rust (GR). Chloride green rust (GR1) had more ferric iron than sulfate green rust (GR2) and more readily transitioned to magnetite via disproportionation. GR2 was stable over a broader range of iron uptake; magnetite appeared mainly as an additional oxidation product in sulfate solution. In high oxygen experiments, mineralized ferrous iron occurred in amorphous phases or as a non-stoichiometric component in ferric oxides; final ferric assemblages were less crystalline than in low-oxygen equivalents. Low concentrations of phosphate increased the total iron oxidation rate, but also increased the ferrous content of intermediate precipitates. The incorporation of phosphate stabilized GR2 and facilitated GR2 precipitation over a larger range of iron uptake. In higher concentrations of phosphate, vivianite and poorly crystalline ferric hydroxides formed in place of GR. Here, these findings suggest that over a range of possible ocean chemistries, mixed-valence phases may have been short lived but relevant precursors to BIF. Additionally, anionic chemistry and oxidant concentration are shown to influence the crystallinity and chemical resistivity of final ferric assemblages, affecting their reactivity during later anoxic burial.

58 GEOSCIENCES↗

DOE OSTI2021

Application of NEAMS Codes to Capture MSR Phenomena

This report documents work completed in FY21 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program’s Molten Salt Reactor (MSR) Application Drivers activity at Argonne. The common focus was on identifying the modeling and simulation functional requirements for designing, licensing, and operating MSRs and applying those capabilities already developed in NEAMS tools to example problems of interest. The four main parts of this report each focuses on a specific area of simulation physics as it relates to MSR phenomena: fuel evolution, chemistry, computational fluid dynamics (CFD), and systems analysis. In terms of fuel evolution, which includes depletion, decay, on-line separations, and transmutation, the current state of computational capabilities for modeling this behavior in liquid-fueled molten salt reactor is discussed. Some of the functional requirements to accomplish the various applications of MSR fuel depletion modeling are highlighted, followed by a summary of recent approaches and code development activities. The chemistry functional requirements were discussed in the context of several applications of high importance for MSRs, such as corrosion, salt chemistry, and species transport. Each of these types of chemistry modeling have considerable impact on various aspects of reactor applications, including informing on reactor designs, improving operational efficiencies, analyzing safety and reactivity concerns, and estimating the mechanistic source term of the reactor. A brief overview is also provided on code development activities ongoing under NEAMS relevant to chemistry modeling of MSRs. In terms of CFD applications, the state-of-the-art spectral element code, Nek5000 was used to model the fluid dynamics within a full core of the Molten Salt Fast Reactor (MSFR) concept designed as part of the Euratom EVOL project. This concept was selected as the challenge problem because of its similar features to several U.S. industry concepts. The goal was to model some of the fast MSR design challenges, including potential large internal re-circulations, the need of accurate tracking of delayed neutron precursors (DNP), and the lack of relevant thermal-hydraulics models/correlations, etc. Therefore, a series of CFD models were created for the MSFR core cavity using a k – τ model two-equation model for the turbulence. These first full core results demonstrated that any potential recirculation zones could be properly identified with the current NEAMS CFD capabilities. The development of these models will also set the stage for future testing of Nek5000’s functionalities to model other MSR thermal-fluid phenomena. Lastly, the validation of SAM against experimental data from the Molten Salt Reactor Experiment, which started in FY19, continues with the inclusion of modeling the reactivity insertion tests. This involved using SAM and its point kinetics model for flowing fuel salt to recreate the time dependent power changes and response after positive reactivity insertions at the 1, 5, and 8 MWt power levels. Through these exercises, several code modifications were suggested to the SAM development team and accommodated to enable closer agreement with solid technical and physical justifications. These include adding a moderator reactivity feedback coefficient as an available input and modifying the solution approach for the point kinetics model. Additional SAM development suggestions for flowing fuel MSRs include adding the capability to allow the moderator power change proportionally with the reactor power and enabling specification of the power and DNP distributions separately.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Multi-Model and Multi-Scale Global Sensitivity Analysis for Identifying Controlling Processes of Complex Systems

An environmental model consists of multiple process level sub-models, and each sub-model represents a process that is key to the operation of the simulated system. Global sensitivity analysis methods have been widely used to identify important processes for system model development and improvement. The existing methods of global sensitivity analysis only consider parametric uncertainty, and are not capable of handling model uncertainty caused by multiple process models that arise from competing hypotheses about one or more processes. To address this problem, this project develops a new method to probe model output sensitivity to competing process models by integrating model averaging methods with variance-based global sensitivity analysis to address uncertainty in process models and parameters. The new method yields three process sensitivity indices. The first one is called first-order process sensitivity index, and it is derived as a single summary measure of relative process importance. Evaluating the index is computationally expensive, because it relies in a Monte Carlo scheme that requires thousands and even millions of model executions. To reduce computational cost, this project develops a computationally efficient, quasi Monte Carlo method, and this method is presented in Chapter 2 of this report with and a numerical example for demonstration. The numerical example shows that the results of the quasi Monte Carlo method are substantially close to those of the full Monte Carlo method, but the computational cost of the quasi Monte Carlo method is only 0.7% of that of the full Monte Carlo method. The second index is called total-effect process sensitivity index, and it measures interactions between different processes. Therefore, this sensitivity index includes the first-order process sensitivity index, and can be used to identify influential processes. On the other hand, the total-effect process sensitivity index can also be used to screen non-influential processes. This is demonstrated by two numerical examples using the Sobol-G* functions and groundwater flow models that consider recharge process, geological process, and snowmelt process. The numerical examples shows that the total-effect process sensitivity index is more informative than the first-order process sensitivity. The derivation of the process sensitivity index and the numerical examples are discussed in Chapter 3. Chapter 4 presents two computationally efficient methods for screening non-influential processes to exclude them from further investigation. The two methods are the multi-model difference-based sensitivity (MMDS) analysis method, which can be implemented using the Latin Hypercube Sampling. The second one is the implementation of MMDS method using a binning method. The numerical example for the Sobol-G* function indicates the two methods are capable of identifying non-influential models, and the numerical examples for the groundwater flow and reactive transport show that the two methods are effective for groundwater problems. However, it should be noted that the two methods are numerical approximations, and they can only be used for screening non-influential processes, not for ranking importance of system processes. All the sensitivity analysis methods are implemented by developing python codes, and the codes are in a software called SAMMPY: a python package for process sensitivity analysis under multiple models. The SAMMPY design and structure are discussed in Chapter 5, and the package is released to the public for free download.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Model‐Based Interpretation of Solute Exports and Carbon Partitioning During Shale Weathering in a Mountainous Hillslope

The weathering of sedimentary rocks in high-elevation catchments influences freshwater quality and the global carbon cycle. While individual biogeochemical mechanisms involved in this process are relatively well understood, quantifying their contributions to solute export and carbon fluxes under natural, transient conditions remains challenging. Here, we implement a numerical multidimensional and multiphase model to simulate coupled hydrological and biogeochemical processes in a shale-underlain, snow-dominated hillslope in the Rocky Mountains, Colorado. The model captures the dynamic interplay between soil respiration, mineral weathering, and climate-driven hydrological forcing, reproducing observed soil CO 2 dynamics, groundwater chemistry, and subsurface flow. Our results reveal that seasonal snowmelt enhances carbonate weathering by promoting the infiltration of CO 2 -rich water to depth, while pyrite oxidation is primarily sensitive to low water saturation that facilitates O 2 diffusion through the regolith. Topography modulates the spatial distribution of shale weathering, as steeper slopes enhance lateral drainage, favoring the delivery of reactants to greater depths. While shale weathering at our site acts as a transient carbon sink, with silicates and carbonates buffering acidity and promoting atmospheric CO 2 consumption (1% of soil-derived CO 2 ), the exported dissolved inorganic carbon is predominantly geogenic (∼73%). Consequently, when accounting for long-term marine carbonate precipitation. The current weathering regime represents a net source of carbon to the atmosphere. The oxidation of pyrite and petrogenic organic carbon together release approximately 0.9 mol·m −2 ·yr −1 of CO 2 . Our findings highlight the role of topography, hydroclimate, and the coupling between acid-base reactions in shaping the carbon balance and the solute exports in mountainous critical zones.

carbon cycling↗

NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO). PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Material Response↗

NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO) [1,2,3]. PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) [4] CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) [5] program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield [6]. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem [7]. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Thermal Protection Systems↗