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NASA NTRS2016

Investigating the Simulink Auto-Coding Process

Model based program design is the most clear and direct way to develop algorithms and programs for interfacing with hardware. While coding "by hand" results in a more tailored product, the ever-growing size and complexity of modern-day applications can cause the project work load to quickly become unreasonable for one programmer. This has generally been addressed by splitting the product into separate modules to allow multiple developers to work in parallel on the same project, however this introduces new potentials for errors in the process. The fluidity, reliability and robustness of the code relies on the abilities of the programmers to communicate their methods to one another; furthermore, multiple programmers invites multiple potentially differing coding styles into the same product, which can cause a loss of readability or even module incompatibility. Fortunately, Mathworks has implemented an auto-coding feature that allows programmers to design their algorithms through the use of models and diagrams in the graphical programming environment Simulink, allowing the designer to visually determine what the hardware is to do. From here, the auto-coding feature handles converting the project into another programming language. This type of approach allows the designer to clearly see how the software will be directing the hardware without the need to try and interpret large amounts of code. In addition, it speeds up the programming process, minimizing the amount of man-hours spent on a single project, thus reducing the chance of human error as well as project turnover time. One such project that has benefited from the auto-coding procedure is Ramses, a portion of the GNC flight software on-board Orion that has been implemented primarily in Simulink. Currently, however, auto-coding Ramses into C++ requires 5 hours of code generation time. This causes issues if the tool ever needs to be debugged, as this code generation will need to occur with each edit to any part of the program; additionally, this is lost time that could be spent testing and analyzing the code. This is one of the more prominent issues with the auto-coding process, and while much information is available with regard to optimizing Simulink designs to produce efficient and reliable C++ code, not much research has been made public on how to reduce the code generation time. It is of interest to develop some insight as to what causes code generation times to be so significant, and determine if there are architecture guidelines or a desirable auto-coding configuration set to assist in streamlining this step of the design process for particular applications. To address the issue at hand, the Simulink coder was studied at a foundational level. For each different component type made available by the software, the features, auto-code generation time, and the format of the generated code were analyzed and documented. Tools were developed and documented to expedite these studies, particularly in the area of automating sequential builds to ensure accurate data was obtained. Next, the Ramses model was examined in an attempt to determine the composition and the types of technologies used in the model. This enabled the development of a model that uses similar technologies, but takes a fraction of the time to auto-code to reduce the turnaround time for experimentation. Lastly, the model was used to run a wide array of experiments and collect data to obtain knowledge about where to search for bottlenecks in the Ramses model. The resulting contributions of the overall effort consist of an experimental model for further investigation into the subject, as well as several automation tools to assist in analyzing the model, and a reference document offering insight to the auto-coding process, including documentation of the tools used in the model analysis, data illustrating some potential problem areas in the auto-coding process, and recommendations on areas or practices in the current Ramses model that should be further investigated. Several skills were required to be built up over the course of the internship project. First and foremost, my Simulink skills have improved drastically, as much of my experience had been modeling electronic circuits as opposed to software models. Furthermore, I am now comfortable working with the Simulink Auto-coder, a tool I had never used until this summer; this tool also tested my critical thinking and C++ knowledge as I had to interpret the C++ code it was generating and attempt to understand how the Simulink model affected the generated code. I had come into the internship with a solid understanding of Matlab code, but had done very little in using it to automate tasks, particularly Simulink tasks; along the same lines, I had rarely used shell script to automate and interface with programs, which I gained a fair amount of experience with this summer, including how to use regular expression. Lastly, soft-skills are an area everyone can continuously improve on; having never worked with NASA engineers, which to me seem to be a completely different breed than what I am used to (commercial electronic engineers), I learned to utilize the wealth of knowledge present at JSC. I wish I had come into the internship knowing exactly how helpful everyone in my branch would be, as I would have picked up on this sooner. I hope that having gained such a strong foundation in Simulink over this summer will open the opportunity to return to work on this project, or potentially other opportunities within the division. The idea of leaving a project I devoted ten weeks to is a hard one to cope with, so having the chance to pick up where I left off sounds appealing; alternatively, I am interested to see if there are any opening in the future that would allow me to work on a project that is more in-line with my research in estimation algorithms. Regardless, this summer has been a milestone in my professional career, and I hope this has started a long-term relationship between JSC and myself. I really enjoy the thought of building on my experience here over future summers while I work to complete my PhD at Missouri University of Science and Technology.

Gualdoni, Matthew J.↗
DOE OSTI2023

Fission with Exotic Nuclei (Abbreviated Report)

Nuclear fission is a key mechanism involved in the synthesis of heavy elements in the Cosmos and is the primary explanation for the stability of superheavy elements. Nevertheless, our knowledge of fission remains extremely fragmented. Most experiments have been conducted only on a tiny number of stable actinide nuclei and are often incomplete, leading to gaps in our basic understanding of the process. For many radioactive isotopes, basic fission data such as the charge or mass distribution of the fragments is unknown. These gaps cannot always be filled by simulation alone. Common fission models contain too many free parameters and lack predictive power. In contrast, the fundamental theory of fission under development at LLNL is much more predictive, but its current computational cost is too high to be used extensively for data evaluations. A unique window of opportunity to resolve these limitations has recently opened: the U.S. nuclear science community is ramping up major experimental programs at the Facility for Rare Isotope Beams (FRIB, the DOE flagship facility in low-energy nuclear science), and techniques from machine learning have shown great potential to simplify the use of a fundamental, quantum-mechanical theory of fission. This project has two components. On the experimental side, we acquired and deployed at the HIGS facility a new dual Frisch-Grid ionization chamber to measure correlated fragment-mass, kinetic energy, and angular distributions of fission fragments from induced fission. This new device was used to perform measurements of charge, mass and total kinetic energy of fission fragments in the photofission of 238 U and eight gamma-ray beam energies between 6.2 and 13 MeV, which allowed extracting high-precision independent yields for this reaction. The device was also used to perform measurements of the same quantities in the neutron-induced fission of 234 U with monoenergetic beams of energy between 5 and 8 MeV. In parallel, we collaborated with a team at Commissariat à l’énergie atomique et aux énergies alternatives (CEA) to perform a series of measurements of fission yields in inverse kinematics for the two isotopes of 236 U and 240 Pu. The experiment took place at the Grand Accélérateur National d’Ions Lourds in France in June 2023. The deployment of the VAMOS spectrometer with a new array called PISTA allowed determining the excitation energy of the fissioning system within 1 Mega-electronvolts. The second component of the project involved using deep neural networks to build fast and reliable emulators of our current fission models. In an invited paper published in Frontier in Physics, we showed that autoencoders could successfully compress nuclear wavefunctions in nuclear density functional theory. We achieved a dimensionality reduction of the order of two orders of magnitude while keeping the error in the total energy to less than 0.01%. In a second paper submitted to Physical Review Letters in June 2023 with our collaborators at CEA, we showed that variational autoencoders can learn the collective degrees of freedom driving the fission process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2016

Automated ISS Flight Utilities

During my internship at NASA Johnson Space Center, I worked in the Space Radiation Analysis Group (SRAG), where I was tasked with a number of projects focused on the automation of tasks and activities related to the operation of the International Space Station (ISS). As I worked on a number of projects, I have written short sections below to give a description for each, followed by more general remarks on the internship experience. My first project is titled "General Exposure Representation EVADOSE", also known as "GEnEVADOSE". This project involved the design and development of a C++/ ROOT framework focused on radiation exposure for extravehicular activity (EVA) planning for the ISS. The utility helps mission managers plan EVAs by displaying information on the cumulative radiation doses that crew will receive during an EVA as a function of the egress time and duration of the activity. SRAG uses a utility called EVADOSE, employing a model of the space radiation environment in low Earth orbit to predict these doses, as while outside the ISS the astronauts will have less shielding from charged particles such as electrons and protons. However, EVADOSE output is cumbersome to work with, and prior to GEnEVADOSE, querying data and producing graphs of ISS trajectories and cumulative doses versus egress time required manual work in Microsoft Excel. GEnEVADOSE automates all this work, reading in EVADOSE output file(s) along with a plaintext file input by the user providing input parameters. GEnEVADOSE will output a text file containing all the necessary dosimetry for each proposed EVA egress time, for each specified EVADOSE file. It also plots cumulative dose versus egress time and the ISS trajectory, and displays all of this information in an auto-generated presentation made in LaTeX. New features have also been added, such as best-case scenarios (egress times corresponding to the least dose), interpolated curves for trajectories, and the ability to query any time in the EVADES output. As mentioned above, GEnEVADOSE makes extensive use of ROOT version 6, the data analysis framework developed at the European Organization for Nuclear Research (CERN), and the code is written to the C++11 standard (as are the other projects). My second project is the Automated Mission Reference Exposure Utility (AMREU).Unlike GEnEVADOSE, AMREU is a combination of three frameworks written in both Python and C++, also making use of ROOT (and PyROOT). Run as a combination of daily and weekly cron jobs, these macros query the SRAG database system to determine the active ISS missions, and query minute-by-minute radiation dose information from ISS-TEPC (Tissue Equivalent Proportional Counter), one of the radiation detectors onboard the ISS. Using this information, AMREU creates a corrected data set of daily radiation doses, addressing situations where TEPC may be offline or locked up by correcting doses for days with less than 95% live time (the total amount time the instrument acquires data) by averaging the past 7 days. As not all errors may be automatically detectable, AMREU also allows for manual corrections, checking an updated plaintext file each time it runs. With the corrected data, AMREU generates cumulative dose plots for each mission, and uses a Python script to generate a flight note file (.docx format) containing these plots, as well as information sections to be filled in and modified by the space weather environment officers with information specific to the week. AMREU is set up to run without requiring any user input, and it automatically archives old flight notes and information files for missions that are no longer active. My other projects involve cleaning up a large data set from the Charged Particle Directional Spectrometer (CPDS), joining together many different data sets in order to clean up information in SRAG SQL databases, and developing other automated utilities for displaying information on active solar regions, that may be used by the space weather environment officers to monitor solar activity. I consulted my mentor Dr. Ryan Rios and Dr. Kerry Lee for project requirements and added features, and ROOT developer Edmond Offermann for advice on using the ROOT library. I also received advice and feedback from Dr. Janet Barzilla of SRAG, who tested my code. Besides these inputs, I worked independently, writing all of the code by myself. The code for all these projects is documented throughout, and I have attempted to write it in a modular format. Assuming that ROOT is updated accordingly, these codes are also Y2038-compliant (and Y10K-compliant). This allows the code to be easily referenced, modified and possibly repurposed for non-ISS missions in the future, should the necessary inputs exist. These projects have taught me a lot about coding and software design - I have become a much more skilled C++ programmer and ROOT user, and I also learned to code in Python and PyROOT (and its advantages and disadvantages compared to C++/ ROOT). Furthermore, I have learned about space radiation and radiation modeling, topics that greatly interest me as I pursue a degree in physics. Working alongside experimental physicists like Dr. Rios, I have developed a greater understanding and appreciation for experimental science, something I have always leaned towards but to which I lacked significant exposure. My work in SRAG has also given me the invaluable opportunity to witness the work environment for physicists at NASA, and what a career in academia may look like at a government laboratory such as NASA Johnson Space Center. As I continue my studies and look forward to graduate school and a future career, this experience at NASA has given me a meaningful and enjoyable opportunity to put my skills to use and see what my future career path might hold.

Offermann, Jan Tuzlic↗
NASA NTRS2006

Adaptive Changes In Postural Equilibrium And Motion Sickness Following Repeated Exposures To Virtual Environments

Virtual environments offer unique training opportunities, particularly for training astronauts and preadapting them to the novel sensory conditions of microgravity. Two unresolved human factors issues in virtual reality (VR) systems are: 1) potential "cybersickness", and 2) maladaptive sensorimotor performance following exposure to VR systems. Interestingly, these aftereffects are often quite similar to adaptive sensorimotor responses observed in astronauts during and/or following space flight. Changes in the environmental sensory stimulus conditions and the way we interact with the new stimuli may result in motion sickness, and perceptual, spatial orientation and sensorimotor disturbances. Initial interpretation of novel sensory information may be inappropriate and result in perceptual errors. Active exploratory behavior in a new environment, with resulting feedback and the formation of new associations between sensory inputs and response outputs, promotes appropriate perception and motor control in the new environment. Thus, people adapt to consistent, sustained alterations of sensory input such as those produced by microgravity, unilateral labyrinthectomy and experimentally produced stimulus rearrangements. Adaptation is revealed by aftereffects including perceptual disturbances and sensorimotor control disturbances. The purpose of the current study was to compare disturbances in postural control produced by dome and head-mounted virtual environment displays, and to examine the effects of exposure duration, and repeated exposures to VR systems. Forty-one subjects (21 men, 20 women) participated in the study with an age range of 21-49 years old. One training session was completed in order to achieve stable performance on the posture and VR tasks before participating in the experimental sessions. Three experimental sessions were performed each separated by one day. The subjects performed a navigation and pick and place task in either a dome or head-mounted display (HMD) VR system for either 30 or 60 min. The environment was a square room with 15 pedestals on two opposite walls. The objects appeared on one set of pedestals and the subject s objective was to move the objects to the other set of pedestals. After the subject picked up an object, a pathway appeared and they were required to follow the pathway to the other side of the room. The subject was instructed to perform the task as quickly and accurately as possible, avoiding hitting walls and other any obstacles and placing the object on the center of the pedestal. Postural equilibrium was measured (using the Equitest CDP balance system, Neurocom, International) before, immediately after, and at 1 hr, 2 hr, 4 hr and 6 hr following exposure to VR. Postural equilibrium was measured during quiet stance with eyes open, eyes closed and vision and/or ankle proprioceptive inputs selectively altered by servo-controlling the visual surround and/or support surface to the subject s center of mass sway. Posture data was normalized using a log transformation and motion sickness data were normalized using the square root. In general, we found that exposure to VR resulted in decrements in postural stability. The largest decrements were observed in the tests performed immediately following exposure to VR and showed a fairly rapid recovery across the remaining test sessions. In addition, subjects generally showed improvement across days. We found significant main effects for day and time for the composite equilibrium score and for sensory organization tests (SOT) 1, 2 and 6. Significant main effects were observed for day for SOT 3 and 5. Although we found no significant main effects for gender (when center of gravity was used as a covariate), we did observe significant gender X time interaction effects for composite equilibrium and for SOT 1, 3, 4 and 5. Women appeared to show larger decrements in postural stability immediately after exposure to VR than men, but recover more quickly than n. Finally, we found no significant main effects for type of VR device or for exposure duration, however, these factors did interact with other factors during some of the SOTs. Subjects exhibited rapid recovery of motion sickness symptoms across time following exposure to VR and significantly less severe symptoms across days. We did not observe main effects for gender, type of device or duration of exposure. Individuals recovered from the detrimental effects of exposure to virtual reality on postural control and motion sickness within one hour. Sickness severity and initial decrements in postural equilibrium decreases over days, which suggests that subjects become dual-adapted over time. These findings provide some direction for developing training schedules for VR users that facilitate adaptation, and support the idea that preflight training of astronauts may serve as useful countermeasure for the sensorimotor effects of space flight.

Harm, D. L.↗
DOE OSTI2025

Unpacking model inadequacy: The quantification of silver release from TRISO fuel by considering empirical and mechanistic approaches

Increasing adoption of the proposed tristructural isotropic (TRISO) particle fuel for both advanced and existing reactors makes it critical to assess and address any uncertainties and inadequacies of TRISO fission product release models. Model inadequacy stems from simplifications made to the computational model when compared to the experiments. The modeling and simulation efforts conducted using the BISON fuel performance code, along with the experimental campaigns carried out under the Advanced Gas Reactor Fuel Development and Qualification Program, afford a unique opportunity to conduct a rigorous modeling inadequacy assessment within the Bayesian uncertainty quantification (UQ) framework. Here, this study compares the standard Bayesian framework against the Kennedy-O'Hagan (KOH) framework, which explicitly represents modeling inadequacy, in regard to UQ for TRISO silver release models. For this purpose, both the traditional Arrhenius equation fitted to experimental data and the more advanced lower-length-scale (LLS)-informed model, which considers microstructure information, are independently considered. Applying the inverse UQ process on the AGR-2 and -3/4 datasets revealed modeling inadequacy to be the most dominant source of uncertainty. Experimental noise uncertainty is also significant; however, model parameter uncertainty can be considered negligible. Interestingly, both the Arrhenius equation and the LLS-informed model demonstrated similar levels of modeling inadequacy. For the forward predictive UQ, the KOH framework improved both the accuracy and quality of quantified uncertainties in comparison to the standard Bayesian framework. This is true for both the Arrhenius equation and the LLS-informed model. In comparing these modeling approaches, both demonstrated similar performance at the engineering scale, while the LLS-informed model expectedly outperformed the Arrhenius equation at the mesoscale. These conclusions highlight the importance of explicitly accounting for modeling inadequacy in the UQ process, and reinforce the need for continuous refinement of physics-based models in order to address the modeling inadequacy.

Advanced reactors↗
NASA NTRS2016

TEM Analyses of Itokawa Regolith Grains and Lunar Soil Grains to Directly Determine Space Weathering Rates on Airless Bodies

Samples returned from the moon and Asteroid Itokawa by NASA's Apollo Missions and JAXA's Hayabusa Mission, respectively, provide a unique record of their interaction with the space environment. Space weathering effects result from micrometeorite impact activity and interactions with the solar wind. While the effects of solar wind interactions, ion implantation and solar flare particle track accumulation, have been studied extensively, the rate at which these effects accumulate in samples on airless bodies has not been conclusively determined. Results of numerical modeling and experimental simulations do not converge with observations from natural samples. We measured track densities and rim thicknesses of three olivine grains from Itokawa and multiple olivine and anorthite grains from lunar soils of varying exposure ages. Samples were prepared for analysis using a Leica EM UC6 ultramicrotome and an FEI Quanta 3D dual beam focused ion beam scanning electron microscope (FIB-SEM). Transmission electron microscope (TEM) analyses were performed on the JEOL 2500SE 200kV field emission STEM. The solar wind damaged rims on lunar anorthite grains are amorphous, lack inclusions, and are compositionally similar to the host grain. The rim width increases as a smooth function of exposure age until it levels off at approximately 180 nm after approximately 20 My (Fig. 1). While solar wind ion damage can only accumulate while the grain is in a direct line of sight to the Sun, solar flare particles can penetrate to mm-depths. To assess whether the track density accurately predicts surface exposure, we measured the rim width and track density in olivine and anorthite from the surface of rock 64455, which was never buried and has a surface exposure age of 2 My based on isotopic measurements. The rim width from 64455 (60-70nm) plots within error of the well-defined trend for solar wind amorphized rims in Fig. 1. Measured solar flare track densities are accurately reflecting the surface exposure of the grains. Track densities correlate with the amorphous rim thicknesses. While the space-weathered rims of anorthite grains are amorphous, the space-weathered rims on both Itokawa and lunar olivine grains show solar wind damaged rims that are not amorphous. Instead, the rims are nanocrystalline with high dislocation densities and sparse inclusions of nanophase Fe metal. The rim thicknesses on the olivine grains also correlate with track density. The Itokawa olivine grains have track densities that indicate surface exposures of approximately 10(exp 5) years. Longer exposures (up to approximately 10(exp 7) years) do not amorphize the rims, as evidenced by lunar soil olivines with high track densities (approximately 10(exp 11) cm(exp -2)). From the combined data, shown in Fig. 1, it is clear that olivine is damaged (but not amorphized) more rapidly by the solar wind compared to anorthite. The olivine damaged rim forms quickly (in approximately 10(exp 6) y) and saturates at approximately 120nm with longer exposure time. The anorthite damaged rims form more slowly, amorphize, and grow thicker than the olivine rims. This is in agreement with numerical modeling data which predicts that solar wind damaged rims on anorthite will be thicker than olivine. However, the models predict that both olivine and anorthite rims will amorphize and reach equilibrium widths in less than 10(exp 3) y, in contrast to what is observed for natural samples. Laboratory irradiation experiments, which show rapid formation of fully amorphous and blistered surfaces from simulated solar wind exposures are also in contrast to observations of natural samples. These results suggest that there is a flux dependence on the type and extent of irradiation damage that develops in olivine. This flux dependence suggests that great caution be used in extrapolating between high-flux laboratory experiments and the natural case, as demonstrated by. We constrain the space weathering rate through analysis of returned samples. Provided that the track densities and the solar wind damaged rim widths exhibited by the Itokawa grains are typical of the fine-grained regions of Itokawa, then the space weathering rate is on the order of 10(exp 5) y. Space weathering effects in lunar soils saturate within a few My of exposure while those in Itokawa regolith grains formed in approximately 10(exp 5) y. Olivine and anorthite respond differently to solar wind irradiation. The space weathering effects in olivine are particularly difficult to reconcile with laboratory irradiation studies and numerical models. Additional measurements, experiments, and modeling are required to resolve the discrepancies among the observations and calculations involving solar wind amorphization of different minerals on airless bodies.

Berger, Eve L.↗
DOE OSTI2025

Understanding Model Inadequacy in TRISO Nuclear Fuel Fission Products Release Models: Empirical and Mechanistic Approaches

The increasing use of tristructural isotropic (TRISO) particle fuel in both advanced and existing reactors necessitates a thorough evaluation of uncertainties and shortcomings in TRISO fission product release models. These inadequacies arise from the simplifications made in computational models compared to experimental data. Utilizing the BISON fuel performance code and experimental data from the Advanced Gas Reactor (AGR) program provides a unique chance to rigorously assess these inadequacies within a Bayesian uncertainty quantification (UQ) framework. This study contrasts the standard Bayesian framework with the Kennedy-O'Hagan (KOH) framework, which explicitly accounts for modeling inadequacies, in the context of UQ for TRISO silver release models. It examines both the traditional Arrhenius equation and a more advanced lower-length-scale (LLS)-informed model that incorporates microstructure information. The inverse UQ process applied to AGR-2 and AGR-3/4 datasets identified modeling inadequacy as the primary source of uncertainty, with experimental noise also being significant, while model parameter uncertainty was minimal. Both the Arrhenius and LLS-informed models showed similar levels of modeling inadequacy. For forward predictive UQ using the AGR-1 dataset, the KOH framework enhanced the accuracy and quality of quantified uncertainties by approximately 30% and 40%, respectively, compared to the standard Bayesian framework. This improvement was observed for both the Arrhenius and LLS-informed models. At the engineering scale, both models performed similarly, but the LLS-informed model outperformed the Arrhenius equation at the mesoscale. These findings underscore the importance of explicitly considering modeling inadequacy in the UQ process and highlight the need for ongoing refinement of physics-based models to address these shortcomings.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRSDate not supplied

Mars Sample Return, Sample Retrieval Lander, Reaction Control System Jet Interaction Supersonic Wind Tunnel Test Overview with CFD Predictions

NASA's Mars Sample Return campaign will be launching several missions over the next decade that will work together to return rock samples from Mars back to Earth. The Sample Retrieval Lander (SRL) will deliver the Mars Ascent Vehicle and fetch rover to the surface of Mars in 2006. Rock samples collected by the Mars 2020 Perseverance rover, landing in early 2021, will be loaded on the the ascent vehicle to be launched into Mars orbit for retrieval by yet another spacecraft. The Sample Retrieval Lander will be a blunt entry capsule similar to past Mars entry vehicles like Mars Science Laboratory and Viking. The vehicle will fly a guided entry, using a small lift vector produced by a non-zero trim angle of attack to eliminate downrange and crossrange position errors at the point of parachute deploy. This energy and heading management is achieved with a reaction control system (RCS) that directs the bank angle of the vehicle and also minimizes unwanted capsule dynamics. The reaction control system and control design is based on the Mars Science Laboratory and Mars 2020 RCS systems. However, due to packaging constraints, the backshell of this new entry vehicle has a different geometry than those earlier designs. To certify the RCS system for flight the project must characterize the jet plume interactions with the capsule backshell that could impair or significantly augment the RCS control authority. This characterization will be done through a combination of computational fluid dynamics (CFD) analysis and wind tunnel test. Two candidate arrangements of the RCS jets have been identified for the SRL vehicle and are currently under evaluation before final selection. The aero/RCS plume interactions of these candidate configurations have been measured in a supersonic wind tunnel test in NASA Langley's Unitary Plan Wind Tunnel. The test was conducted in the fall of 2020 and data is currently being reduced. An overview of the candidate RCS configurations are presented here with an overview of the wind tunnel model design, jet scaling and scaled nozzle design, and the test matrix. Preliminary CFD runs are presented with an assessment of the predicted plumes and their interaction with the wake flow of the vehicle. The predicted effects of the model sting is provided as well. This high fidelity wind tunnel test is being conducted much earlier in the SRL project than would normally be done. The test was funded as part of a CFD evaluation task funded by NASA's Aerosciences Evaluation and Test Capabilities Project. The objective of the evaluation task was to compare the ability of CFD to predict complex flows with data that can be measured in the Langley Unitary Plan Wind Tunnel. RCS Jet interactions were selected as a type of complex flow that is important to NASA missions. In addition to providing useful data to the SRL project, there was added emphasis on quantifying the accuracy of the CFD predictions and wind tunnel test data. An overview of the uncertainty quantification methodologies for computational and experimental portions of this test is presented.

blunt body↗
DOE OSTI2019

Validation of RELAP-7 for Forced Convective and Natural Circulation Reactor Flows

New reactor designs such as small modular reactors and newly proposed passive safety systems rely on natural circulation two-phase flow cooling of the reactor core under accident conditions. Without a pump to drive the flow, the circulation rate is a strong function of void fraction. Under these conditions where the flow rate, pressure drop, and heat transfer are all closely coupled through the mixture density, the accurate prediction of void fraction is pivotal. Furthermore, while these passive systems boast a more reliable cooling option, the sensitivity of the system to two-phase flow instabilities is more likely than in forced convective cooling and can result in dangerous density wave or flow excursion conditions. Improvement of one-dimensional system codes and further development of three-dimensional code capability are all important efforts in addressing these issues. The proposed work is a critical step towards providing confidence through validation of the capability of thermal-hydraulic tools to meet the emerging challenges in reactor simulation. Historically, system analysis codes develop a stiffness over time due to fine-tuning of adjustable code parameters that result in a reluctance or inability to adopt improved models. Therefore, a rigorous effort should be invested in preparation for RELAP-7 to identify required modeling improvements of constitutive relations and validation of the code applicability to the wide range of possible reactor flow conditions. Part of this validation involves the uncertainty quantification which is a critical step in the Code Scaling, Applicability, and Uncertainty (CSAU) methodology and Best-Estimate Plus Uncertainty (BEPU) licensing method. BEPU allows recovery of safety margins and potentially optimizing plant performance, resulting in economic benefit for the reactor operators. Beginning with the collection of past experimental data covering prototypic LWR conditions, this document reviews three critical datasets available for the validation of system codes. The experimental methods, procedures, facilities, instrumentation, and supplementary information are consolidated to aid the validation efforts of this work and future projects. These three datasets (824 conditions) are chosen due to their wide acceptance and demonstrated application for code validation. Two experimental datasets from the Nuclear Power Engineering Corporation (NUPEC) span prototypic conditions of Boiling Water Reactors (BWR) and Pressurized Water Reactors (PWR). These datasets are labeled as the BFBT (BWR Full-size Fine-mesh Bundle Test) and the PSBT (PWR Subchannel and Bundle Test) datasets respectively. The third dataset is taken in an internally heated annulus that is scaled based on a BWR subassembly and includes two-phase flows important to post-blowdown analysis. Together, the datasets consider the full range of pressure and mass flux expected in LWR forced convective flows from steady-state to long term cooling conditions. Recognizing the deficiency of available data under low-pressure, low-flow, a new natural circulation dataset consisting of 107 conditions is obtained. With system pressures ranging between 145 and 950 kPa, natural circulation is driven by a heat flux up to 275 kW/m2 in a 3 m long heated region of the annulus test section which is followed by a 2 m long unheated region before entering a condenser. Stable natural circulation flow rates in this facility were measured to be between 182 and 590 kg/m2-s. Pressure and temperature are measured at ten locations in the facility. In addition, measurements of void fraction, interfacial area concentration, and gas velocity are obtained at five axial locations in the annulus test section. The RELAP5-3D code demonstrates good accuracy for void fraction predictions in BFBT and PSBT benchmarks, but shows relatively large discrepancy in the annulus experiments at lower pressures. In two-phase natural circulation, large oscillations are observed in many system parameters during the simulation of 19 experiment cases which were conducted at low pressures, and the model shows good predictive performance with the remaining 88 experiment cases. However, some discrepancies in void fraction and temperature predictions are found which may require improved constitutive modeling under these low-pressure, low-flow condition. The quantified uncertainty in void fraction predictions in three forced convection benchmarks due to uncertainties in boundary conditions and geometries are relatively small, except for a few cases in the annulus experiment. The output uncertainty of the natural circulation model is quantified by considering the measurement error in boundary conditions, and it is shown that the output uncertainty ranges are relatively small for the range of conditions considered. Through this work, a clear pathway is provided for validation of RELAP7 once the code is available.

42 ENGINEERING↗
NASA NTRS2010

An Experimental Study of Small-Scale Variability of Raindrop Size Distribution

An experimental study of small-scale variability of raindrop size distributions (DSDs) has been carried out at Wallops Island, Virginia. Three Joss-Waldvogel disdrometers were operated at a distance of 0.65, 1.05, and 1.70 km in a nearly straight line. The main purpose of the study was to examine the variability of DSDs and its integral parameters of liquid water content, rainfall, and reflectivity within a 2-km array: a typical size of Cartesian radar pixel. The composite DSD of rain events showed very good agreement among the disdrometers except where there were noticeable differences in midsize and large drops in a few events. For consideration of partial beam filling where the radar pixel was not completely covered by rain, a single disdrometer reported just over 10% more rainy minutes than the rainy minutes when all three disdrometers reported rainfall. Similarly two out of three disdrometers reported5%more rainy minutes than when all three were reporting rainfall. These percentages were based on a 1-min average, and were less for longer averaging periods. Considering only the minutes when all three disdrometers were reporting rainfall, just over one quarter of the observations showed an increase in the difference in rainfall with distance. This finding was based on a 15-min average and was even less for shorter averaging periods. The probability and cumulative distributions of a gamma-fitted DSD and integral rain parameters between the three disdrometers had a very good agreement and no major variability. This was mainly due to the high percentage of light stratiform rain and to the number of storms that traveled along the track of the disdrometers. At a fixed time step, however, both DSDs and integral rain parameters showed substantial variability. The standard deviation (SD) of rain rate was near 3 mm/h, while the SD of reflectivity exceeded 3 dBZ at the longest separation distance. These standard deviations were at 6-min average and were higher at shorter averaging periods. The correlations decreased with increasing separation distance. For rain rate, the correlations were higher than previous gauge-based studies. This was attributed to the differences in data processing and the difference in rainfall characteristics in different climate regions. It was also considered that the gauge sampling errors could be a factor. In this regard, gauge measurements were simulated employing existing disdrometer dataset. While a difference was noticed in cumulative distribution of rain occurrence between the simulated gauge and disdrometer observations, the correlations in simulated gauge measurements did not differ from the disdrometer measurements.

Tokay, Ali↗
NASA NTRSDate not supplied

Quantifying Leak Rates and Vacuum Impact on Granular Soil Column Pneumatic Seal

Introduction: All In-Situ Resource Utilization (ISRU) regolith reactor systems that aim to extract gases or vapors must maintain a seal along the flow path of the regolith from the inlet hopper to where extracted gases or vapors are generated. Using a column of regolith at the inlet has been proposed as an alternative to systems using series of mechanical valves to reduce mass and complexity. Preliminary investigations into the use of regolith itself as a barrier to escaping fluids have been conducted, which this research seeks to expand upon. Different vertical regolith simulant plug diameters and heights were tested under vacuum with dry nitrogen to observe leak rates and approximate steady state pressure gradient equilibria. The effect of absolute ambient pressure was also studied by repeating tests at incremental pressures ranging from 10e-5 Torr up to 1 atm to corroborate ambient bench tests from previous work. The impact of regolith dynamics was addressed to emulate continuous-feed regolith reaction processes by measuring leak rates through continuously draining simulant columns. OB-1 lunar highlands regolith simulant was used. Experimental Setup: Regolith simulant columns were constructed using a motorized butterfly valve separating upper acrylic tubes of various diameters from a larger, lower aluminum pipe plenum (See Figure 1). The butterfly valve was cracked open such that gas could freely pass through whereas regolith would bridge and stay suspended as a cohesive plug above in the acrylic portion. These assemblies were loaded into a vacuum chamber, and a compressed dry nitrogen line was routed into the lower plenum. Pressure transducers measured the absolute pressure of the lower plenum, which was compared to absolute chamber pressure to monitor the pressure gradient across the regolith simulant. A precision mass flow controller enabled fine control of plenum pressure. The plenum pressure was quasi-statically increased to set points informed by previous work [1] before shutting off the gas supply to allow the now pressurized gas volume to dissipate through the simulant into the chamber in what was referred to as a ‘leak test.’ In a separate set of tests, the pressure was allowed to quasi-statically build until visual disturbances in the soil were observed via remote camera feeds. Initial leak rate tests were repeated on the disturbed soil to observe changes in leak rates between initial as-poured and post-bubbling soil conditions. This test schedule was applied to simulant columns of three different diameters (approximately 2, 4, and 6 inches) as well as two different heights (around 8 and 16 inches) and was repeated at least three times for each configuration. Plenums were also pressurized while the butterfly valves were opened slightly further to facilitate slow, controlled, constant flowrate draining of the simulant to observe the impact that continuous-feed systems might have on leak rate through the regolith column. Finally, the regolith columns were reset and refilled and static leak rate tests were repeated approximately every decade in ambient pressure from 10e-5 Torr up to ambient conditions to observe the impact of transitioning out of the molecular flow regime on regolith column seal performance. Analysis: Trends with respect to each factor examined were constructed and reported alongside commentary on the most likely responsible physical phenomena. Confidence intervals were applied to the predictive findings of the data by quantifying instrumentation error and accounting for probabilistic impacts of curve fitting the generic exponential function onto pressure decay data. The leak rate is assumed directly proportional to the exponential term coefficient, while the steady-state static pressure gradient is assumed to be the asymptotic limit of each curve fit. Finally, a generic model developed by Ogino et al. [2] and later tuned for ambient testing was re-tuned using vacuum data to estimate leak rates on the lunar surface. Results: Pressure decay rates decreased up to 27-fold under vacuum when compared to ambient pressure, as shown in Figure 2. Simulant column diameter was found to exponentially correlate to both regolith column leak rate and steady-state equilibrium pressure delta. Height was found to be linearly related to leak rate –doubling the regolith column height consistently yielded around a 40% reduction in leak rate. Dynamic regolith draining was found to slightly increase leak rate, although to a lower degree than expected. Conclusion: Because of the transition into molecular gas flow through regolith, vacuum testing is required to properly estimate performance. Regolith columns should be designed as narrow as possible to avoid bridging and minimize leak rate, and as tall as is feasible to both further reduce leak rate and to help prevent bubbling, which has been shown to degrade the quality of the regolith seal. Disrupted soil was found to exhibit higher leak rates than pristine, as-poured soil, indicating the need to consider the impact of recovery from depressurization events. Regolith columns appear equally feasible for both dosed and continuous-feed reactors.

ISRU↗
DOE OSTI2023

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug discovery. While there has been progress in accelerating scoring of compounds with artificial intelligence, few works have bridged these successes back to the virtual screening community in terms of utility and forward-looking development. We demonstrate the power of high-speed ML models by scoring 1 billion molecules in under a day (50 k predictions per GPU seconds). We showcase a workflow for docking utilizing surrogate AI-based models as a pre-filter to a standard docking workflow. Our workflow is ten times faster at screening a library of compounds than the standard technique, with an error rate less than 0.01% of detecting the underlying best scoring 0.1% of compounds. Our analysis of the speedup explains that another order of magnitude speedup must come from model accuracy rather than computing speed. In order to drive another order of magnitude of acceleration, we share a benchmark dataset consisting of 200 million 3D complex structures and 2D structure scores across a consistent set of 13 million “in-stock” molecules over 15 receptors, or binding sites, across the SARS-CoV-2 proteome. We believe this is strong evidence for the community to begin focusing on improving the accuracy of surrogate models to improve the ability to screen massive compound libraries 100 × or even 1000 × faster than current techniques and reduce missing top hits. The technique outlined aims to be a fast drop-in replacement for docking for screening billion-scale molecular libraries.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2017

Validation and Scaling of Soil Moisture in a Semi-Arid Environment: SMAP Validation Experiment 2015 (SMAPVEX15)

The NASA SMAP (Soil Moisture Active Passive) mission conducted the SMAP Validation Experiment 2015 (SMAPVEX15) in order to support the calibration and validation activities of SMAP soil moisture data products. The main goals of the experiment were to address issues regarding the spatial disaggregation methodologies for improvement of soil moisture products and validation of the in situ measurement upscaling techniques. To support these objectives high-resolution soil moisture maps were acquired with the airborne PALS (Passive Active L-band Sensor) instrument over an area in southeast Arizona that includes the Walnut Gulch Experimental Watershed (WGEW), and intensive ground sampling was carried out to augment the permanent in situ instrumentation. The objective of the paper was to establish the correspondence and relationship between the highly heterogeneous spatial distribution of soil moisture on the ground and the coarse resolution radiometer-based soil moisture retrievals of SMAP. The high-resolution mapping conducted with PALS provided the required connection between the in situ measurements and SMAP retrievals. The in situ measurements were used to validate the PALS soil moisture acquired at 1-km resolution. Based on the information from a dense network of rain gauges in the study area, the in situ soil moisture measurements did not capture all the precipitation events accurately. That is, the PALS and SMAP soil moisture estimates responded to precipitation events detected by rain gauges, which were in some cases not detected by the in situ soil moisture sensors. It was also concluded that the spatial distribution of the soil moisture resulted from the relatively small spatial extents of the typical convective storms in this region was not completely captured with the in situ stations. After removing those cases (approximately10 of the observations) the following metrics were obtained: RMSD (root mean square difference) of0.016m3m3 and correlation of 0.83. The PALS soil moisture was also compared to SMAP and in situ soil moisture at the 36-km scale, which is the SMAP grid size for the standard product. PALS and SMAP soil moistures were found to be very similar owing to the close match of the brightness temperature measurements and the use of a common soil moisture retrieval algorithm. Spatial heterogeneity, which was identified using the high-resolution PALS soil moisture and the intensive ground sampling, also contributed to differences between the soil moisture estimates. In general, discrepancies found between the L-band soil moisture estimates and the 5-cm depth in situ measurements require methodologies to mitigate the impact on their interpretations in soil moisture validation and algorithm development. Specifically, the metrics computed for the SMAP radiometer-based soil moisture product over WGEW will include errors resulting from rainfall, particularly during the monsoon season when the spatial distribution of soil moisture is especially heterogeneous.

SMAPVEX15↗
DOE OSTI2020

Accuracy of HVAC Load Predictions: Validation of EnergyPlus and DOE-2 using FLEXLAB Measurements

The aim of the project reported here was to better understand the level of accuracy of three building energy simulation (BES) engines (‘engines’) — EnergyPlus™, DOE-2.1e, and DOE-2.2 — by identifying and investigating significant deviations between the performance predicted by these engines and actual performance as measured in the FLEXLAB® test facility at Lawrence Berkeley National Laboratory (LBNL). The specific test conditions included some of those prescribed in ANSI/ASHRAE Standard 140 - Standard Method of Test for the Evaluation of Building Energy Analysis Computer Programs. Detailed measurements of FLEXLAB performance, including indoor temperatures and heat fluxes and air-flow and water flow rates and temperatures in the Heating, Ventilating and Air Conditioning (HVAC) system, together with hourly weather data, were recorded and used in analyzing the simulation results from EnergyPlus v8.8, DOE-2.2 v3.65 and DOE-2.1e v127. These engines are commonly used in the United States for building energy code compliance, federal, state, and utility incentives programs, as well as energy efficient design of new buildings and energy retrofit of existing buildings. Seven conventional overhead mixing ventilation scenarios were tested and each engine was found to have a similar level of agreement with the measurements of space-level heating and sensible cooling loads. These results provide useful information regarding the accuracy of these engines in predicting the cooling and heating load elements of whole building energy performance. This information is intended for practitioners who are concerned about transitioning between simulation tools with different engines and for managers of utility programs leveraging these tools for evaluating and/or projecting measure savings to be incentivized under their programs. The results of the comparisons of simulated and measured performance indicate that the predictions from all three engines are not significantly different. The 24-hour average value of the absolute mean bias indicates the likely magnitude of the error in any particular case. The average mean bias is reduced by cancelation of overprediction in one case by underprediction in another. The daytime absolute mean biases, which may be more important for both energy performance and occupant comfort, are ~6%, presumably because of the greater complexity involved in simulating in the presence of solar radiation. EnergyPlus typically overpredicts the cooling load and/or underpredicts the heating load by ~1.5% and the DOE-2 engines typically underpredict the cooling load by approximately the same amount. The Root Mean Square Error is relatively more sensitive to shorter term variations in the difference between predicted and measured loads; the three engines have similar values, ~10%, suggesting that the uncertainties in their predictions of peak loads may also be similar in magnitude. The implication of these results is that users, both designers and program analysts, can use EnergyPlus, DOE-2.1e, or DOE-2.2 to model conventional commercial buildings equipped with overhead mixing ventilation with a similar level of confidence. Further work is required to better understand the variability in the level of agreement between the engine predictions and FLEXLAB measurements, where a particular engine will agree well with FLEXLAB in some cases and not so well in others and another engine will agree or disagree in different cases. As the sources of this variability are identified and eliminated or reduced significantly, it is recommended that the experimental capabilities and methods developed in the study reported here should be applied to validating heating and cooling load calculations for spaces with different types of furniture and miscellaneous loads. These methods should then be applied to low energy space conditioning systems in EnergyPlus including, in particular, radiant slab and radiant ceiling panel cooling and heating systems and ‘mixed mode’ systems that combine mechanical cooling and natural ventilation systems, focusing on controls, including control of thermal mass. The work reported here addresses the conventional method of heating and cooling occupied spaces; other methods, such as the use of radiant heating and cooling systems have the potential to provide equivalent occupant comfort, or better, with lower energy consumption. These systems are addressed more explicitly in EnergyPlus but there is a need for empirical validation to give users the same level of confidence in modeling these systems that they have, or should have, in modeling conventional systems, based on the results presented here.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗
DOE OSTI2023

CCN data from TAMU TRACER campaign in the Houston TX region from July to September 2022

During TRACER, the Texas A&M Rapid Onsite Atmospheric Measurements Van (ROAM-V) was deployed to capture airmasses behind (maritime) and ahead (continental) of the passage of the sea-breeze front through Houston. On select sampling days, ROAM-V sampled in the morning/mid-day on the coast and then transited to a second inland site for the afternoon/evening. The suite of instruments deployed on ROAM-V included a Condensation Particle Counter (CPC; GRIMM Model 5.403 CPC), Scanning Mobility Particle Sizer (SMPS; TSI 3750 detector, TSI 3082 classifier, TSI 3088 neutralizer, TSI 3081A Differential Mobility Analyzer), Cloud Condensation Nuclei counter (Droplet Measurement Technologies CCN Counter), micro pulse lidar (Droplet Measurement Technologies Micro Pulse LiDAR (miniMPL)), and a Davis Rotating Uniform size-cut Monitor (DRUM; DRUMAir 4-DRUM). Before sampling at each location, the latitude and longitude were recorded using the GPS on the phone application “My Altitude”. Onboard the ROAM-V, aerosol samples are drawn through a shared isokinetic inlet at a flow rate ranging from 3.5 to 7.0 LPM. A portion of this flow is directed through a cyclone impactor (Brechtel, Inc. Model SCC 0.732) and 0.5 LPM is directed to the CCN. To calculate particle losses, we used a two-step method. First, the measured SMPS size distributions were used to calculate particle loss through the inlet during sampling. Second, the corrected SMPS data was used to calculate the average of the total losses per scan down the CCN line. Then, the correction was applied to the CCN data. This calculation was done separately for each deployment location due to changes in the measured size distributions between locations. Particle loss from diffusion (based on Kesten, 1991 and Gormley, 1949), inertial impaction in 90-degree bends (based on Aerosol Measurement, 2011 and Crane, 1977), and cyclone impactor efficiency (based on Dirgo, 1985) were included in the loss calculation. When the SMPS was not sampling at a location (in the case of an instrument malfunction or operator error), the reported CPC data was corrected with an average of the total losses for the entire campaign at the specified deployment location (e.g., if we needed to correct Galveston data, then the average of all calculated losses at Galveston was taken). These flatline corrections were used for all data on 22/07/13, 22/07/20, 22/07/22, and the data from Galveston on 22/08/09. The supersaturation uncertainty is estimated conservatively at +/- 0.03%, where variation in the inlet temperature, pressure, and calibration technique prevents a more accurate measurement. Confidence in the reported supersaturation measurements is based on a pre-campaign calibration (following the methods from our previous work and Deng, 2014 based on Rose, 2008) in addition to inter-comparisons with the DOE for two days (22/08/18 and 22/09/01) where TAMU was co-located with AMF1. The inter-comparisons show good agreement between our instrument and the DOEs instrument on both days at all supersaturations. After the last inter-comparison on 22/09/01, there was no indication of a malfunction by our instrument through the rest of the campaign. Unfortunately, the instrument was dropped during demobilization. A post-campaign calibration was conducted, which showed a substantial departure from the pre-campaign calibration. The drop may have damaged the instrument’s ability to produce the desired supersaturations. Therefore, we do consider the data after 22/09/01 to be correct, but it should be used with caution. The CCN counter sampled for 3 minutes at each supersaturation setpoint (0.2, 0.4, 0.6, 0.8, 1.0, and 1.2%). At the end of a cycle, the instrument was set to 0.01% supersaturation for 5 minutes. The data is comprised of the last 60 seconds of each supersaturation set point (0.2, 0.4, 0.6, 0.8, 1.0, and 1.2%) to ensure the instrument stabilized and was able to reach thermal equilibrium. We removed the data during the periods where there were operational difficulties, setup, or maintenance. This data was collected for ARM Field Campaign AFC07055 and supported by DOE ASR grant DE-SC0021047. For any further questions, please feel free to contact the instrument PI, Sarah D. Brooks, sbrooks@tamu.edu. Rose et. al. Calibration and Measurement Uncertainties of a Continuous-Flow Cloud Condensation Nuclei Counter (DMT-CCNC): CCN Activation of Ammonium Sulfate and Sodium Chloride Aerosol Particles in Theory and Experiment. Atmos. Chem. Phys., 8, 1153-1179, 2008. Deng et. al. Using Raman Microspectroscopy to Determine Chemical Composition and Mixing State of Airborne Marine Aerosols over the Pacific Ocean. Aerosol Science and Technology, Vol 48, Issue 2, 2014. Kesten et. al. Calibration of a TSI Model 3025 Ultrafine Condensation Particle Counter. Aerosol Science and Technology, 15:2, 107-111, 1991. Gormley et. al. Diffusion from a Stream Flowing through a Cylindrical Tube. Proceedings of the Royal Irish Academy, Vol 52, 163-169, 1948. Aerosol Measurement: Principles, Techniques, and Applications, Third Edition. John Wiley & Sons, Inc, 2011. Crane et. al. Inertial Deposition of Particles in a Bent Pipe. Journal of Aerosol Science, Vol 8, 161-170, 1977. Dirgo et. al. Cyclone Collection Efficiency: Comparison of Experimental Results with Theoretical Predictions. Aerosol Science and Technology, 4:4, 401-415, 1985.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

High-Speed and High-Quality Field Welding Repair Based on Advanced Non-Destructive Evaluation and Numerical Modeling

Creep strength-enhanced ferritic (CSEF) steels such as Grade 91 (9Cr-1Mo-V) and Grade 92 (Fe-9Cr-2W-0.5Mo) steels are widely used in the fossil-fuel-fired and nuclear power plants. The weld integrity of these steels is crucial for power plants' safe and reliable operations. Due to harsh service conditions, the steel weld can become susceptible to environmental degradation. Field welding repair is used to restore the degraded weld’s performance where a controlled temper-bead welding technique is commonly used to temper the freshly formed martensite during welding. However, knowledge of weld repairability is limited and experimental trial and error optimization to achieve desired microstructure and joint properties is expensive and time-consuming. Many existing computational models, e.g., finite element models, are limited to solving heat conduction equation and ignoring convective heat transfer due to molten metal flow. These models can result in over-prediction of peak temperatures of weld pool and heat-affected zone (HAZ), which in turn can affect the accuracy of tempering prediction. Moreover, these finite element models require an input of the deposit profiles in advance and thus limits the usability of these models. Here, a molten pool-based, multi-pass multi-layer model has been developed based on computational fluid dynamics (CFD) approach with the Volume of Fluid (VOF) method. The model calculates the bead formation, thereby eliminating the need for pre-determined bead profiles required by finite element models. For computational efficiency, a coordinate system attached to the moving heat source is utilized. A subroutine is developed to convert the temperature profiles in the reference frame stationary to the heat source to that stationary to the workpiece. The converted thermal cycles are then imported into a microstructure model to compute the tempering kinetics and resultant hardness using a Johnson-Mehl-Avrami-Kolmogorov (JMAK), and modified Grange-Baughman parameter. The modeling approach is first developed and validated on single- and multi-pass deposition of stainless steel filler metal onto a SA-533 high strength steel substrate. The models are then applied to a multi-pass V-groove repair weld of Grade 91 steel plate as well as directed energy deposition of Grade 92 steel. Non-destructive characterization of microstructures was performed on Grade 91 and 92 steel welds. Two welding processes, cold metal transfer (CMT) and flux-cored arc welding (FCAW), were investigated for the Grade 91 steel weld samples. For the Grade 92 weld samples, three different heat inputs (low, medium, and high) of gas tungsten arc welding (GTAW) were utilized to replicate traditional field welding processes. The non-destructive evaluation (NDE) method used for this research was immersion ultrasonic testing (UT) using a micro-resolution ultrasonic imaging methodology specifically designed to operate in the through-transmission configuration operating at 20 MHz of frequency. The system used a focused ultrasonic beam spot size diameter between 250-300 μm, and a 6 μm laser vibrometer spot size for detection, to produce highly defined images with longitudinal and mode-converted shear waves. From the micro-resolution ultrasonic C-scan images, three microstructural regions, i.e., weld metal (WM), HAZ, and base metal (BM), were clearly identifiable. Various levels of ultrasonic amplitudes distributed over the three regions were correlated with electron beam backscattered diffraction (EBSD) images using grain size, grain boundaries, and dislocation densities. The results showed that areas with relatively higher ultrasonic amplitude levels were associated with smaller grains and higher dislocation densities, while areas with lower amplitude levels were associated with larger grains and lower dislocation densities. In addition, ultrasonic velocity data obtained across the three different weld microstructural regions of Grade 91 test samples were correlated with optical metallographic images and hardness measurements. The results showed distinctive decreases in ultrasonic velocity and hardness over the HAZ region, where weld failures often occur during service.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials using MALAMUTE

The Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy aims to develop and qualify additively manufactured materials for nuclear applications. One key challenge to this is the microstructural variability observed in the additively manufactured products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-throughput experimental and modeling techniques to accelerate qualification. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the additive manufacturing process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture microstructural variability is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning models to develop a digital twin for additive manufacturing that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation. The melting and subsequent solidification that occurs during the additive process is a complex phenomenon that requires multiscale multiphysics analysis. This work package focuses on understanding the role of process variabilities on the unique microstructural characteristics of additively manufactured materials. Microstructural features at the subgrain level, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. Idaho National Laboratory’s Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for additively manufactured materials in an efficient, reliable, and cost-effective way. This work focuses on capturing the microstructural variabilities at the subgrain level that are often missing in the part-scale models. In fiscal year 2025, we significantly advanced upon our work in the last fiscal year, in terms of the predictive capabilities of the physics-based and ML models, by adding the capabilities to capture subgrain-level micro-segregation during solidification using phase-field model and to predict the time-dependent dynamics of the AM process through the MOGPAR model. The alloy solidification model in MOOSE incorporates the thermodynamic properties and free energy relevant to 316 stainless steel. The model demonstrates the Cr and Ni segregation that occurs during solidification, including that the rate of solidification. The microstructural evolution model is connected to the process conditions via the surrogate model developed in this work. This enables predictions of the final microstructure in conjunctions with the manufacturing process. This work supports AMMT's rapid qualification goals by laying the foundation for an efficient and cost-effective model establishing the PSPP correlation for AM. The generated microstructures and predicted micro-segregation can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work helps to identify the key microstructural features at the subgrain level that are significant in property and performance predictions of additively manufactured components. This work will also provide inputs to the large-scale process variability models to reevaluate and validate assumptions and simplifications made in the part-scale models. Furthermore, through active learning this work can help identify the data need from both modeling and experimental sides for development of a robust digital twin for additive manufacturing and accelerate the AMMT's qualification efforts.

36 - MATERIALS SCIENCE↗