Mechanistic electrochemical modeling of simulated spent nuclear fuel (SIMFUEL) degradation
Poster summarizing modeling of UO2 (SIMFUEL) corrosion using the Zuzax code suite
Jove-Colon, Carlos F. [Sandia National Laboratorie↗
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Application of MMC model on simulation of shearing process of thick hot-rolled high strength steel plate
Shear operation is widely used as the first step in sheet metal forming to cut the sheet or plate into the required size. The shear of thick hot-rolled High Strength Steel (HSS) requires large shearing force and the sheared edge quality is relatively poor because of the large thickness and high strength compared with the traditional low carbon steel. Bad sheared edge quality will easily lead to edge cracking during the post-forming process. This study investigates the shearing process of thick hot-rolled HSS plate metal, which is generally exploited as the beam of heavy trucks. The Modified Mohr-Coulomb fracture criterion (MMC) is employed in numerical simulation to calculate the initiation and propagation of cracks during the process evolution. Tensile specimens are designed to obtain various stress states in tension. Equivalent fracture strains are measured with Digital Image Correlation (DIC) equipment to constitute the fracture locus. Simulation of the tension test is carried out to check the fracture model. Then the MMC model is applied to the simulation of the shearing process, and the simulation results show that the MMC model predicts the ductile fracture successfully.
36 MATERIALS SCIENCE↗
Terry Turbopump Expanded Operating Band Modeling and Simulation Efforts in Fiscal Year 2021 Extended Period of Performance (Final Report)
This report documents the progress made under the Terry Turbine Expanded Operating Band (TTEXOB) program's modeling and simulation (MODSIM) initiative at Sandia National Laboratories (SNL ). It describes the US Federal Fiscal Year 2021 (FY21) extended period-of-performance MODSIM work completed since the closure of FY20 with due reference to the Texas A&M University (TAMU) hybrid milestone 5/6 experimental program. This work, which falls under Milestone 7 of the program, provides a counterpart to the various experiments. The overall TTEXOB program and its milestone-based approach are described in the program's Summary Plan. Details of the individual milestone test plans can be found in the corresponding detailed test plan, e.g. the Milestone 3 and 4 Detailed Test Plan. SNL MODISM is conducted alongside experiments performed at TAMU, and SNL technical staff regularly consults with TAMU on the experimental program. In FY21, MELCOR code models and capabilities were exercised in two different contexts: experimental comparisons to the TAMU ZS-1 and GS-2, and stand-alone analyses of a station black-out (SBO) scenario in a generic boiling water reactor (BWR). Code to experiment comparisons met with fair success when turbine losses were well characterized as for the ZS-1 turbine. Both deterministic and Bayesian calibration processes were used to find a recommended turbine torque multiplier for ZS-1 type turbines. This process could be repeated for GS-2 type turbines if GS-2 losses were better understood. Stand-alone generic BWR SBO calculations revealed that three different modes of self-regulating turbopump behavior may be observed depending on certain modeling parameters and choices having to do with turbine nozzles. Aspects of this predicted behavior may have been observed in TAMU GS-2 experiments.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Accelerating nuclear fuel development and qualification: Modeling and simulation integrated with separate-effects testing
In this work, an approach to transform and accelerate nuclear fuel development and qualification is outlined. The approach exploits advanced modeling and simulation at the outset to inform constituent and system selection and to enable integral fuel performance analyses. Analyses using these tools identify and prioritize the most important fuel performance parameters and phenomena for subsequent targeted characterization with separate-effects tests. Separate-effects testing spans out-of-pile and in-pile tests and is meant to iterate with and inform engineering-scale integral fuel performance analyses throughout the development process. Exercising this cycle in an agile fashion will increase confidence in the integral fuel performance predictions while reducing uncertainties. This process sets the stage for executing a much more limited set of well-defined integral irradiation tests designed to validate engineering-scale fuel performance codes and to confirm the performance and safety of the fuel system under prototypic conditions. This approach will reduce the time for development and qualification of a new fuel system, and it will also reduce associated costs.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Modeling and Simulation of Advanced Manufacturing Techniques using MOOSE and MALAMUTE
Advanced manufacturing techniques offer increased geometry complexity, energy and material usage efficiency improvements, and an expanded palette of materials as compared to conventional manufacturing approaches. Advanced-manufacturing-produced parts can experience wide variations in the final microstructure, and these microstructure variations significantly impact the parts’ performance. In this chapter, we present recent code developments within Multiphysics Object-Oriented Simulation Environment (MOOSE) and in the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE). Here we demonstrate applying these modeling and simulation codes to two advanced manufacturing process types: advanced sintering techniques and laser-based additive manufacturing techniques. The multiphysics and multiscale capabilities of these codes enable prediction of the microstructure evolution resulting from variations in the Advanced manufacturing process parameters.
36 MATERIALS SCIENCE↗
Cloud Radiative Effects on MJO Development in DYNAMO
Observed Madden-Julian Oscillation (MJO) events are examined with the aid of regional model simulations to understand the role of cloud radiative effects in the MJO development. The importance of this role is demonstrated by the absence of MJO in the model simulations that contain no cloud radiative effects. Comparisons of model simulations with and without the cloud radiative effects and observation help identify the major processes arising from those effects. Those processes develop essentially from heating in the upper-troposphere due to shortwave absorption within anvil clouds in the upper troposphere and the convergence of longwave radiation in the middle-upper troposphere, with a peak at 300-hPa, during deep convection. First, that heating adds extra buoyancy and accelerates the rising motion in the upper troposphere in deep convection. The vertical acceleration in the upper troposphere creates a vacuum effect and demands for more deep convection to develop. Second, in response to that demand and required by mass balance arises the large-scale horizontal and vertical mass, moisture, and energy convergence. It strengthens deep convection and, with the feedback from continuing cloud radiative effect, creates conditions that can perpetuate deep convection and MJO development. That perpetuation does not occur however because those processes arising from the cloud radiative heating in the upper troposphere stabilize the troposphere till it supports no further deep convection. Weakening deep convection reduces cloud radiative effects. The subsequent reduction of the vacuum effect in the upper troposphere diminishes deep convection completing an MJO cycle. These results advance our understanding of the development of the MJO in the radiative-convective system over warm waters in the tropics. They show that while the embryo of intraseasonal oscillation may exist in the system its growth/development is largely dependent on cloud radiative effects and feedbacks.
54 ENVIRONMENTAL SCIENCES↗
Mesoscale Convective Systems in a Superparameterized E3SM Simulation at High Resolution
Accurately representing mesoscale convective systems (MCSs) is crucial to simulating the energy and water cycles in global climate models. Using a novel MCS identification and tracking algorithm applied to observations and model simulations, we evaluate how well the Energy Exascale Earth System Model simulates MCSs over the central US. Simulations performed by E3SM at 25 km grid spacing with (SP-E3SM) and without (E3SM) superparameterization are compared and evaluated against observations using multiple metrics highlighting important MCS characteristics. Compared to E3SM, SP-E3SM better simulates MCS number and MCS precipitation amount, diurnal cycle, propagation, and the probability distribution of precipitation rate in both spring and summer. The improvement from SP is partly contributed by improvement in simulating the large-scale environments, featuring enhanced atmospheric low-level moisture and larger moisture transport to the central US relative to E3SM. However, SP-E3SM still underestimates MCS precipitation amount, particularly in summer. This underestimation is closely related to the negative bias in MCS precipitation intensity, although the drier environments simulated during summer also contributes to underestimation of MCS frequency. Without SP, the larger bias in MCS precipitation amount is closely related to the negative bias in MCS frequency, while the substantial dry bias in the large-scale environments also contributes to underestimation of MCS intensity. Our results suggest that SP improves MCS simulation by improving modeling of the large-scale environments and convection initiation, which are both major limiting factors in E3SM even at 25 km grid spacing where deep convection is represented by a cumulus parameterization.
54 ENVIRONMENTAL SCIENCES↗
A new smoothed particle hydrodynamics non-Newtonian model for friction stir welding: Process modeling and simulation of microstructure evolution in a magnesium alloy
We present a new smoothed particle hydrodynamics (SPH) model for friction stir welding (FSW). FSW has broad commercial application in the marine, aerospace, rail, and automotive industries. However, development of the FSW process for each new application has remained largely empirical. Few established numerical modeling techniques have been developed that can explain and predict important features of the process physics involved in FSW. This is particularly true in the areas of material flow and mixing mechanisms. In this paper, we present a novel modeling approach to simulate FSW that may have significant advantages over current finite element or finite difference based methods. Unlike traditional grid-based methods, Lagrangian particle methods such as SPH can simulate the dynamics of interfaces, large material deformations, and the material’s strain and temperature history without employing complex tracking schemes. Three-dimensional simulations of FSW on AZ31 Mg alloy are performed. The temperature history and distribution, grain size, microhardness as well as the texture evolution are presented. Numerical results are found to be in good agreement with experimental observations.
Pan, Wenxiao↗
Post Combustion Carbon Capture using Polyethylenimine (PEI) functionalized Titanate Nanotubes
In order to overcome the drawbacks of solvent amines such as, MEA and DEA, scientists and engineers are looking for some great alternatives for CO 2 capture. Different PEIs have widely been investigated to functionalize different solid support materials used for CO 2 capture in recent 15 years. This report provides an overview of the recent advances of such PEI-functionalized adsorbents, in which PEI are loaded on different silica materials, nanotubes, membranes and other materials such as, mesoporous alumina, clay, activated carbon, fly ash, mesoporous carbon, mesoporous sponge-like TUD-1, metal organic frameworks, nanofibrillated cellulose, porous chitosan bead, resin, glass fiber, zeolites, etc. Among them, PEI-funtionalized PTNTs using titanate nano tubes is selected, and various PEIfunctionalized PTNTs were fabricated for CO 2 capture from the flue gas in fossil energy power generation. To investigate the effects of synthesis conditions on the CO 2 capture capacities, two different temperatures (130 and 140°C) and three times (1, 3 and 5 days) were used in the hydrothermal process. Material characterization with TEM and XRD confirmed that PTNTs were successfully synthesized in all the cases, and PEI was loaded onto the PTNTs with the wet impregnation process. The nano-tubular size, porosity and surface areas of the PTNTs varied with the synthesis conditions, and the PTNTs synthesized at 130°C possess the bigger pore size than those synthesized at 140°C. The CO 2 capture experiment using simulated flue gas under wet condition showed that overall highest capture capacity of 78-79 mg g-1 was achieved with the adsorbents synthesized at 130°C and with the synthesis time of 3 or 5 days. Besides, the CFD simulation model is developed by using MFIX for the PEI-PTNTs solid sorbents suggested in our carbon capture experiments. For this, the simulation model is calibrated through adjusting the concentration of active amines sites based on the comparison between simulation and experiment. After that, the simulation model of the adjusted titan-based solid sorbent is used for checking the performance of the solid sorbents and finding the optimized flow rate in the reactor model developed by NETL.
36 MATERIALS SCIENCE↗
Coupled Induction Machine and HVAC Models for Simulating HVAC Performance Considering Grid Dynamics in Buildings
This paper presents the development of novel models that integrate induction machines with HVAC equipment, such as pumps, heat pumps, and chillers, to analyze the impact of electrical parameters on the operational performance of thermo-fluid systems. The proposed model employs a coupling technique that captures the dynamic interactions between induction machines and HVAC systems. By integrating electrical, thermal, and mechanical dynamics, the models provide a comprehensive framework for simulating real-world scenarios, including interactions with the electrical grid. This achievement was made possible through the development of a Computationally Efficient and Accurate Induction Machine (CEAIM) model. Implemented using the equation-based Modelica language, the CEAIM model has been validated against experimental results, manufacturer data sheets, and various operating conditions. Its performance has been compared with existing induction machine models in the Modelica Standard Library (MSL), demonstrating superior accuracy and computational efficiency. The CEAIM model predicts torque, speed, and power consumption with a coefficient of determination (R 2 ) ranging from 0.98 to 1 and a coefficient of variation of root mean square error (CVRMSE) between 0.27% and 6.67%. Additionally, CEAIM scales more efficiently than conventional MSL models, with a slower computational growth rate in large-scale simulations. After thorough validation of the CEAIM model, it was coupled with HVAC equipment as this approach provides a detailed multi-dimensional view of capturing electrical transients and mechanical performance. To support this, a case study was conducted to showcase its capabilities.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Planning Near-Term Tasks for the Development of Advanced Reactor Mechanistic Source Term Modeling and Simulation Tools
To assist both the advanced reactor industry and U.S. Nuclear Regulatory Commission (NRC) in the pursuit of reactor design and licensing, the U.S. Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has established a mechanistic source term (MST) research project under the auspices of the Application Drivers technical area. The MST research project is a collaboration between Argonne National Laboratory (Argonne) and Sandia National Laboratories (SNL) with a high-level objective to coordinate the development of comprehensive advanced reactor MST mod/sim capabilities to support risk-informed design and licensing decisions. As part of this effort, an MST mod/sim development pathway was developed in FY21, which outlines the high-level objectives and near-term tasks necessary to achieve the project objectives. Since publication of the development pathway, Argonne and SNL have been addressing the “near-term tasks” outlined in the report. The current provides a status update of the progress achieved in the fourth quarter of FY21. The report structure follows that of ref and is divided by advanced reactor type: High temperature gas reactor (HTGR), molten salt reactor (MSR) including fluoride salt-cooled high temperature reactor (FHR), and sodium fast reactor (SFR). Each section reviews the near-term tasks associated with the reactor type, current progress, and future plans. The near-term tasks associated with consequence modeling are reviewed in an upcoming work by SNL.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
SUNBIRD : a simulation-based model for full-shape density-split clustering
Combining galaxy clustering information from regions of different environmental densities can help break cosmological parameter degeneracies and access non-Gaussian information from the density field that is not readily captured by the standard two-point correlation function (2PCF) analyses. However, modelling these density-dependent statistics down to the non-linear regime has so far remained challenging. We present a simulation-based model that is able to capture the cosmological dependence of the full shape of the density-split clustering (DSC) statistics down to intra-halo scales. Our models are based on neural-network emulators that are trained on high-fidelity mock galaxy catalogues within an extended-ΛCDM framework, incorporating the effects of redshift-space, Alcock–Paczynski distortions, and models of the halo–galaxy connection. Our models reach sub-percent level accuracy down to $1 \, h^{-1}\text{Mpc}$ and are robust against different choices of galaxy–halo connection modelling. When combined with the galaxy 2PCF, DSC can tighten the constraints on ω cdm , σ 8 , and n s by factors of 2.9, 1.9, and 2.1, respectively, compared to a 2PCF-only analysis. DSC additionally puts strong constraints on environment-based assembly bias parameters.
79 ASTRONOMY AND ASTROPHYSICS↗
Phenomena identification and categorization by the required level of multiphysics coupling in FHR modeling and simulation
Here, this study identifies the phenomena that impact the accuracy of the multiphysics analysis of fluoride salt-cooled high temperature reactors (FHR) and categorizes the level of coupling needed to model these phenomena with sufficient accuracy in the context of three scenarios, namely, normal operation, station blackout, and simultaneous withdrawal of all control rods. Such a study is a necessary step prior to developing or extending existing multiphysics modeling and simulation tools. The identified multiphysics phenomena are categorized into the groups requiring ‘‘tight” and ‘‘loose” coupling. ‘‘Tight” coupling refers to phenomena that require iterative feedback between multiple physics modules/methods whereas ‘‘loose” coupling refers to phenomena that require only data from other physics that can be pre-calculated and shared in tabular or functional form. For the station blackout scenario, it was determined that no identified phenomena required tight coupling. For the rod withdrawal and normal operation scenarios, it is found that there is a large number of phenomena that require tight coupling between neutronics and thermal hydraulics.
42 ENGINEERING↗
Progress on Near-Term Tasks for the Development of Advanced Reactor Mechanistic Source Term Modeling and Simulation Tools
To assist both the advanced reactor industry and U.S. Nuclear Regulatory Commission (NRC) in the pursuit of reactor design and licensing, the U.S. Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has established a mechanistic source term (MST) research project under the auspices of the Multiphysics Applications technical area. MST analysis is central to the reactor licensing process and a focus of the NRC regarding their mission to provide reasonable assurance of adequate protection of public health and safety and environment. The MST research project is a collaboration between Argonne National Laboratory (Argonne) and Sandia National Laboratories (SNL) with a high-level objective to coordinate the development of comprehensive advanced reactor MST mod/sim capabilities to support risk-informed design and licensing decisions.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Progress on Long-Term Objectives for the Development of Advanced Reactor Mechanistic Source Term Modeling and Simulation Tools
To assist both the advanced reactor industry and U.S. Nuclear Regulatory Commission (NRC) in the pursuit of reactor design and licensing, the U.S. Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has established a mechanistic source term (MST) research project under the auspices of the Multiphysics Applications technical area. MST analysis is central to the reactor licensing process and a focus of the NRC regarding their mission to provide reasonable assurance of adequate protection of public health and safety and environment. The MST research project is a collaboration between Argonne National Laboratory (Argonne) and Sandia National Laboratories (SNL) with a high-level objective to coordinate the development of comprehensive advanced reactor MST mod/sim capabilities to support risk-informed design and licensing decisions. As part of this effort, an MST mod/sim development pathway was developed in FY21, which outlines the high-level objectives and near-term tasks necessary to achieve the project objectives. Since publication of the development pathway, Argonne and SNL have focused initial efforts on addressing the “near-term tasks” outlined in the report, and the current work provides a status update of the progress achieved in FY22. This report is a progress update on 6 tasks supporting molten salt reactor (MSR) and sodium fast reactor (SFR) MST analyses which were initiated in FY22 as recommended high priority near-term tasks. These tasks were continued into FY23 as they also support previously recommended long-term development objectives to advance MST analyses for these advanced reactors.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Changing seasonality of moderate and extreme precipitation events in the Alps
The intensity of precipitation events is expected to increase in the future.The rate of increase depends on the strength or rarity of the events; very strong and rare events tend to follow the Clausius–Clapeyron relation,whereas weaker events or precipitation averages increase at a smaller rate than expected from the Clausius–Clapeyron relation. An often overlooked aspect is seasonal occurrence of such events, which might change in the future. To address the impact of seasonality, we use a large ensemble of regional and global climate model simulations, comprising tens of thousands of model years of daily temperature and precipitation for the past, present,and future. In order to make the data comparable, they are quantile mapped to observation-based time series representative of the Aare catchment in Switzerland. Model simulations show no increase in annual maximum 1-day precipitation events (Rx1day) over the last 400 years and an increase of 10 %–20 % until the end of the century for a strong (RCP8.5) forcing scenario. This fits with a Clausius–Clapeyron scaling of temperature at the event day, which increases less than annual mean temperature. An important reason for this is a shift in seasonality. Rx1day events become less frequent in late summer and more frequent in early summer and early autumn, when it is cooler. The seasonality shift is shown to be related to summer drying. Models with decreasing annual mean or summer mean precipitation show this behaviour more strongly. The highest Rx1day per decade, in contrast, shows no change in seasonality in the future. This discrepancy implies that decadal-scale extremes are thermodynamically limited; conditions conducive to strong events still occur during the hottest time of the year on a decadal scale. In contrast, Rx1day events are also limited by other factors. Conducive conditions are not reached every summer in the present, and even less so in the future. Finally, results suggest that changes in the seasonal cycle need to be accounted for when preparing for moderately extreme precipitation events and assessing their socio-economic impacts.
54 ENVIRONMENTAL SCIENCES↗
Final Report for DOE contract DE-FG02-98ER62609
Several publications document, analyze, and map the paleoclimatic data available for the last glacial maximum (LGM) 21,000 years ago. Data coverage is fairly extensive for North America, Eurasia, and Africa. The data show much lower temperatures for that time in earth history. These data were used to check climate model simulations for the LGM. Simulations forced by the CLIMAP SST for the LGM, where the west/east SST gradient across the Pacific is reduced compared to present, produce a reduction in the strength of the trade winds and a decrease in the west/east slope of the equatorial thermocline that is incompatible with thermocline depths newly inferred from foraminiferal assemblages. Stronger than-present trade winds, and a more realistic simulation of the thermocline slope, are produced when eastern Pacific SSTs are 2°C cooler than western Pacific SSTs. Sensitivity experiments for the model simulations of the LGM were also used to show which aspects of the climate boundary conditions produced various changes in model simulations for the LGM. An experiment which has the LGM ice sheets for the Northern Hemisphere but no Eurasian ice sheet shows that the downstream cooling in Asia is largely dependent on sea-ice growth in the North Atlantic, which is a product of the Laurentide ice sheet. Weaker Asian monsoons develop as a result of this downstream cooling, which is largest for low Laurentide ice sheets of large areal extent.
54 ENVIRONMENTAL SCIENCES↗