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NASA NTRS2012

Finite Element Models for Electron Beam Freeform Fabrication Process

Electron beam freeform fabrication (EBF3) is a member of an emerging class of direct manufacturing processes known as solid freeform fabrication (SFF); another member of the class is the laser deposition process. Successful application of the EBF3 process requires precise control of a number of process parameters such as the EB power, speed, and metal feed rate in order to ensure thermal management; good fusion between the substrate and the first layer and between successive layers; minimize part distortion and residual stresses; and control the microstructure of the finished product. This is the only effort thus far that has addressed computer simulation of the EBF3 process. The models developed in this effort can assist in reducing the number of trials in the laboratory or on the shop floor while making high-quality parts. With some modifications, their use can be further extended to the simulation of laser, TIG (tungsten inert gas), and other deposition processes. A solid mechanics-based finite element code, ABAQUS, was chosen as the primary engine in developing these models whereas a computational fluid dynamics (CFD) code, Fluent, was used in a support role. Several innovative concepts were developed, some of which are highlighted below. These concepts were implemented in a number of new computer models either in the form of stand-alone programs or as user subroutines for ABAQUS and Fluent codes. A database of thermo-physical, mechanical, fluid, and metallurgical properties of stainless steel 304 was developed. Computing models for Gaussian and raster modes of the electron beam heat input were developed. Also, new schemes were devised to account for the heat sink effect during the deposition process. These innovations, and others, lead to improved models for thermal management and prediction of transient/residual stresses and distortions. Two approaches for the prediction of microstructure were pursued. The first was an empirical approach involving the computation of thermal gradient, solidification rate, and velocity (G,R,V) coupled with the use of a solidification map that should be known a priori. The second approach relies completely on computer simulation. For this purpose a criterion for the prediction of morphology was proposed, which was combined with three alternative models for the prediction of microstructure; one based on solidification kinetics, the second on phase diagram, and the third on differential scanning calorimetry data. The last was found to be the simplest and the most versatile; it can be used with multicomponent alloys and rapid solidification without any additional difficulty. For the purpose of (limited) experimental validation, finite element models developed in this effort were applied to three different shapes made of stainless steel 304 material, designed expressly for this effort with an increasing level of complexity. These finite element models require large computation time, especially when applied to deposits with multiple adjacent beads and layers. This problem can be overcome, to some extent, by the use of fast, multi-core computers. Also, due to their numerical nature coupled with the fact that solid mechanics- based models are being used to represent the material behavior in liquid and vapor phases as well, the models have some inherent approximations that become more pronounced when dealing with multi-bead and multi-layer deposits.

Chandra, Umesh↗

DOE OSTI2023

Improved correlations of the fuel/cladding liquid penetration rate with the out-of-pile transient database

Here, utilizing data from the Out-of-Pile Transient Database (OPTD), we developed advanced correlations for the cladding liquid penetration rate in metallic fuels used in sodium-cooled fast reactors (SFRs). Based on the available OPTD data, our research highlights the key role of Pu concentration in influencing the liquid penetration behavior, showing different threshold fuel-cladding interaction temperatures, with burnup playing a substantial role, particularly in fuels with a 19% Pu concentration. The penetration rate exhibits a parabolic, diffusion-limited behavior, thereby facilitating predictions of maximum liquid penetration depth over time. These correlations are significantly more accurate, under a variety of conditions, compared to existing single-parameter models, and enhance our understanding of SFR metallic fuel behavior, promoting safer and more efficient reactor operations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗

DOE OSTI2021

Deep Learning Coordinate-Free Quantum Chemistry

Computing quantum chemical properties of small molecules and polymers can provide insights valuable to physicists, chemists and biologists when designing new materials, catalysts, biological probes and drugs. Deep learning can compute quantum chemical properties accurately in a fraction of the time required by commonly used methods such as density functional theory (DFT). However, many of these deep learning architectures require energy minimized molecular geometries as input, which is also computationally expensive, and decreasing the reproducibility and throughput of these methods. In this study, we demonstrate that accurate quantum chemical computations can be performed without optimized geometries by operating in the coordinate-free domain using deep learning on graph encodings. Furthermore, we also find that the choice of graph-encoding architecture substantially affects the performance of these methods. The Wave architecture outperforms graph convolution architectures, particularly on complex molecules. Furthermore, the structures of these graph encoding architectures provide an opportunity to probe an important, outstanding question in quantum mechanics: What types of quantum chemical properties can be represented by local-variable models? We find that Wave, a local-variable model, is more accurately calculates quantum chemical properties. Graph convolutional architectures require global variables, and are not as effective as as Wave. We anticipate that coordinate-free, deep-learning models of quantum chemistry will become valuable tools in chemistry and biology, enabling researchers to rapidly screen chemical databases or identify new molecules using automated, de-novo design algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Validation of Hygrothermal Simulations with Wall Performance Experiments in an Environmental Chamber

Oak Ridge National Laboratory is developing a web tool, built on a rule-based expert system, that aids stakeholders in designing energy-efficient moisture-durable walls. Currently, the tool’s expert system database is mostly populated with expert opinion, but work is being done to incorporate durability assessment based on stochastic hygrothermal modeling. Chamber experiments have been conducted to validate the hygrothermal models. The measured temperature and humidity have been compared with those predicted by the hygrothermal model. Experiments and comparison to one-dimensional hygrothermal modeling results were completed with two walls, a Structural Insulated Panel (SIP) based wall and a Concrete Masonry Unit (CMU) based wall. The two walls were succumbed to typical Chicago weather in ORNL’s Heat, Air and Moisture chamber. The walls were sequentially exposed to different scenarios, including diffusion, wetting, air leakage and solar radiation. For the most part, the hygrothermal simulations can be successfully used to predict the performance of these wall systems for the moisture transport phenomenon. Errors between measured and simulated values decreased as measurements got closer to the interior side of the wall. The root mean square error was larger for relative humidity (up to 17.5%-RH for CMU) than for temperature (up to 4.5°C for CMU wall). The errors were larger for the CMU wall than the wood frame wall. The phenomenon, including liquid water, caused large discrepancies between measurement and simulation results, and simulated results showed slower drying of materials than measured results. The one-dimensional nature of the simulation model made simulating air leaks difficult but not impossible.

Salonvaara, Mikael↗

DOE OSTI2025

Screening green solvents for multilayer plastic film recycling processes

Multilayer (ML) plastic films are essential packaging materials that help protect products from diverse external factors; however, only 5% of all ML films are recycled in the United States. Solvent-based technologies are a promising alternative for recycling ML films because they enable recovery of constituent polymer resins. For example, the Solvent Targeted Recovery and Precipitation (STRAPTM) process sequentially dissolves and separates polymer components using a series of targeted solvent washes. A crucial design aspect of this process is the impact of selected solvents on human health and on the environment. Here, this work introduces a computational framework that integrates molecular modeling, process modeling, techno-economic analysis (TEA), and life-cycle analysis (LCA) to quickly screen green solvents for solvent-based ML recycling processes. Initial screening for solvents based on selectivity is performed by estimating temperature-dependent solubilities using molecular-scale models. Subsequent screening uses basic estimates of energy use and octanol-water partition coefficients (logP) as key measures of health, safety, and environmental hazards. Detailed process modeling, TEA, and LCA are used on a reduced set of promising solvents identified in early screening steps to more accurately determine how solvent selection and associated operating conditions impact overall economics and environmental impacts. The framework is used for the identification of green solvents (from a database of 1,000 solvents) that separate an industrial ML film composed of polyethylene (PE), ethylene vinyl alcohol (EVOH), and polyethylene terephthalate (PET). Our analysis shows the effectiveness of the framework and reveals fundamental trade-offs between solvent greenness, solubility, and economics. Our work emphasizes the importance of taking a holistic systems view during solvent design and aims to inform the development of new processes for ML film recycling and the identification of new ML films that are easier to recycle.

economics↗

NASA NTRS2010

NASA Tech Briefs, March 2010

Topics covered include: Software Tool Integrating Data Flow Diagrams and Petri Nets; Adaptive Nulling for Interferometric Detection of Planets; Reducing the Volume of NASA Earth-Science Data; Reception of Multiple Telemetry Signals via One Dish Antenna; Space-Qualified Traveling-Wave Tube; Smart Power Supply for Battery-Powered Systems; Parallel Processing of Broad-Band PPM Signals; Inexpensive Implementation of Many Strain Gauges; Constant-Differential-Pressure Two-Fluid Accumulator; Inflatable Tubular Structures Rigidized with Foams; Power Generator with Thermo-Differential Modules; Mechanical Extraction of Power From Ocean Currents and Tides; Nitrous Oxide/Paraffin Hybrid Rocket Engines; Optimized Li-Ion Electrolytes Containing Fluorinated Ester Co-Solvents; Probabilistic Multi-Factor Interaction Model for Complex Material Behavior; Foldable Instrumented Bits for Ultrasonic/Sonic Penetrators; Compact Rare Earth Emitter Hollow Cathode; High-Precision Shape Control of In-Space Deployable Large Membrane/Thin-Shell Reflectors; Rapid Active Sampling Package; Miniature Lightweight Ion Pump; Cryogenic Transport of High-Pressure-System Recharge Gas; Water-Vapor Raman Lidar System Reaches Higher Altitude; Compact Ku-Band T/R Module for High-Resolution Radar Imaging of Cold Land Processes; Wide-Field-of-View, High-Resolution, Stereoscopic Imager; Electrical Capacitance Volume Tomography with High-Contrast Dielectrics; Wavefront Control and Image Restoration with Less Computing; Polarization Imaging Apparatus; Stereoscopic Machine-Vision System Using Projected Circles; Metal Vapor Arcing Risk Assessment Tool; Performance Bounds on Two Concatenated, Interleaved Codes; Parameterizing Coefficients of a POD-Based Dynamical System; Confidence-Based Feature Acquisition; Algorithm for Lossless Compression of Calibrated Hyperspectral Imagery; Universal Decoder for PPM of any Order; Algorithm for Stabilizing a POD-Based Dynamical System; Mission Reliability Estimation for Repairable Robot Teams; Processing AIRS Scientific Data Through Level 3; Web-Based Requesting and Scheduling Use of Facilities; AutoGen Version 5.0; Time-Tag Generation Script; PPM Receiver Implemented in Software; Tropospheric Emission Spectrometer Product File Readers; Reporting Differences Between Spacecraft Sequence Files; Coordinating "Execute" Data for ISS and Space Shuttle; Database for Safety-Oriented Tracking of Chemicals; Apparatus for Cold, Pressurized Biogeochemical Experiments; Growing B Lymphocytes in a Three-Dimensional Culture System; Tissue-like 3D Assemblies of Human Broncho-Epithelial Cells; Isolation of Resistance-Bearing Microorganisms; Oscillating Cell Culture Bioreactor; and Liquid Cooling/Warming Garment.

Source record↗

DOE OSTI2021

Electrochemical metrics for corrosion resistant alloys

Abstract Corrosion is an electrochemical phenomenon. It can occur via different modes of attack, each having its own mechanisms, and therefore there are multiple metrics for evaluating corrosion resistance. In corrosion resistant alloys (CRAs), the rate of localized corrosion can exceed that of uniform corrosion by orders of magnitude. Therefore, instead of uniform corrosion rate, more complex electrochemical parameters are required to capture the salient features of corrosion phenomena. Here, we collect a database with an emphasis on metrics related to localized corrosion. The six sections of the database include data on various metal alloys with measurements of (1) pitting potential, E pit , (2) repassivation potential, E rp , (3) crevice corrosion potential, E crev , (4) pitting temperature, T pit , (5) crevice corrosion temperature, T crev , and (6) corrosion potential, E corr , corrosion current density, i corr , passivation current density, i pass , and corrosion rate. The experimental data were collected from 85 publications and include Al- and Fe-based alloys, high entropy alloys (HEAs), and a Ni-Cr-Mo ternary system. This dataset could be used in the design of highly corrosion resistant alloys.

36 MATERIALS SCIENCE↗

NASA NTRS2008

System Engineering on the Use for Ares I,V - the Simpler, the Better

The Ares I and Ares V Vehicles will utilize the J-2X rocket engine developed for NASA by the Pratt & Whitney Rocketdyne Company. The J-2X is an improved higher power version of the original J-2 engine used during the Apollo program. With higher power and updated requirements for safety and performance, the J-2X becomes a new engine using state-of-the-art design methodology, materials and manufacturing processes. The implementation of Systems Engineering (SE) principles enables the rapid J-2X development program to remain aligned with the ARES I and V vehicle programs, Meeting the aggressive development schedule is a challenge. Coordinating the best expertise thai NASA and PWR have to offer requires effectively utilizing resources at multiple sites. This presents formidable communication challenges. SE allows honest and open discussions of issues and problems. This simple idea is often overlooked in large and complex SE programs. Regular and effective meetings linking SE objectives to component designs are used to voice differences of opinions with customer and contractor in attendance so that the best mutual decisions can be made on the shortest possible schedule. Regular technical interchange meetings on secure program wide computer networks and CM processes are effective,in the "Controlled Change" process that exemplifies good SE. Good communication is a key effective SE implementation. The System of Systems approach is the vision of the Orion program which facilitates the establishment of dynamic SE processes at all levels including the engine. SE enables requirements evolution by facilitating organizational and process agility. Flow down and distribution of requirements is controlled by Allocation Reports which breakdown numerical design objectives (weight, reliability, etc.) into quanta goals for each component area. Linked databases of design and verification requirements helps eliminate redundancy and potential mistakes inherent m separated systems. Another tool, the Architecture Design Description, is being used to control J-2X system architecture and effectively communicate configuration changes to those involved in the design process. But the proof is in successful program accomplishment. The SE is the methodology being used to meet the challenge of completing J-2X engine certification 2 years ahead of any engine program ever developed at PWR. The Ares I SE system of systems has delivered according to expectations thus far. All major design reviews (SRR. PDR, CDR) have been successfully conducted to satisfy overall program objectives using SE as the basis for accomplishment. The paper describes SE tools and techniques utilized to achieve this success.

Kelly, William↗

DOE OSTI2023

Characterization of Rare-Earth Elements in Lignite Coal of the Williston Basin: Past Efforts and Ongoing Work

Rare-earth elements (REEs) have been a subject area of high interest for their unique properties. REEs are crucial materials used in an incredible array of consumer goods, energy system components, and military defense applications. While the United States has one operating REE mine, the product is sent overseas for refining into usable metals making the United States 100% import-reliant on these critical materials. This has led the Federal Government to declare the REE market an issue of national security. The Energy and Environmental Research Center (EERC) under funding provided by the Department of Energy (DOE) has undertaken efforts to determine if the lignite coal found in the Williston Basin has the potential to be an ore body containing sufficient quantities of REEs and Critical Minerals (CM) for extraction and processing. In one such effort, the EERC collected over 400 samples from the Williston Basin lignite coal seams including outcrops as well as active mines. Those efforts have been followed up with ongoing work under the U.S. DOE’s Carbon Ore, Rare Earth and Critical Minerals Initiative (CORE-CM) currently ongoing in the Williston Basin as well as other basins in the United States. This ongoing work in the Williston Basin characterizing REEs in coal has focused on the collection of new sampling and analysis of REEs in coal and building upon previous characterization work. This information is being used to understand the spatial distribution of REEs through mapping and 3D modeling. The goals of these efforts are to better understand the mechanisms for distribution of the REEs in lignite coal as well as their concentration and determine knowledge gaps in characterization and to start to build the database required to understand the potential resource in the Williston Basin.

Feole, Ian K.↗

DOE OSTI2022

Nuclide Inventory Benchmark for BWR Spent Nuclear Fuel: Challenges in Evaluation of Modeling Data Assumptions and Uncertainties

This work discusses challenges and approaches to uncertainty analyses associated with the development of a nuclide inventory benchmark for fuel irradiated in a boiling water reactor. The benchmark under consideration is being developed based on experimental data from the SFCOMPO international database. The focus herein is on how to address missing data in fuel design and operating conditions that are important for adequately simulating the time-dependent changes in fuel during irradiation in the reactor. The effects of modeling assumptions and uncertainties in modeling parameters on the calculated nuclide inventory were analyzed and quantified through computational models developed using capabilities in the SCALE code system. Particular attention was given to the impact of the power history and water coolant density on the calculated nuclide inventory, as well as to the effect of geometry modeling considerations not usually addressed in a nuclide inventory benchmark. These considerations include gap closure, channel bow, and channel corner radius, which do not usually apply to regular reactor operation but are relevant for assessing impacts of potential anomalous operating scenarios.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Relationship between Grain Size and Sample Thickness on the Creep-Rupture Performance of Thin Metallic Sheets of INCONEL Alloy 740H

A study was conducted on INCONEL® alloy 740H® to examine the role of grain size and sheet thickness on the alloy’s creep-rupture behavior. Three different starting sheet thicknesses were utilized and multiple heat-treatment conditions anticipated for compact heat exchanger (CHX) manufacturing were applied to produce a range of grain sizes. Creep-rupture testing was conducted at 750 °C for times up to about 6000 h and the results were compared to wrought databases. The data show that both creep strength and ductility were important factors in the overall creep performance of the sheets. Reductions in performance were observed due either to accelerated creep when grain size was fine or loss of rupture ductility when grain sizes approached the sheet thickness. Some combinations of heat-treatment and thickness were able to produce typical expected wrought creep properties. Historically a ‘rule-of-thumb’ requirement for creep testing suggests 3-5 grains per sample minimum dimension to ensure homogeneous behavior. This research shows that to ensure representative wrought creep performance (i.e. no effect of sample size), the sample minimum cross-section should be 10 times the average ASTM grain size. Statistical analysis of the microstructures suggests the population of larger grains as a controlling feature in creep failure.

14 SOLAR ENERGY↗

DOE OSTI2022

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

This documents is the final technical report for our grant entitled "Path Integral Monte Carlo Simulations of Iron Plasmas" that focused on developing path integral Monte Carlo (PIMC) computer simulations. This techniques will be developed to study plasmas composed of heavier elements including iron and other third row elements. Equations of state (EOS) and transport properties will be derived in the regime of warm dense matter (WDM) and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory (DFT) has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 100,000 K, this method is not applicable at much higher temperature because the number of partially occupied electronic orbitals reaches intractably large numbers or the use of finite-temperature free energy functionals in orbital-free DFT introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it had commonly been assumed this method could only be applied to elements without core electrons, we showed that PIMC with free-particle nodes works well for first-row elements (PRL 108 (2012) 115502). Most recently, we extended the applicability range of all-electron PIMC to second-row elements by adopting localized nodal surfaces (PRL 115 (2015) 176403). To simulate third-row elements efficiently under WDM conditions, we propose a new method to remove core electrons by introducing pseudo-nodes. We explain our approach step by step and present preliminary results. We focus our method development on getting PIMC simulations of iron to work because of its fundamental importance for WDM and astrophysics. Then we move on to krypton and copper-doped beryllium, a ICF ablator material. We plan to continue working on key second-row material such as Na, Mg, MgO, Al, silica, and silicon-doped plastic ablators. Our collaborators at LLNL, will use our PIMC EOS data both as comparisons to existing semi-empirical, EOS-generating schemes, and as input for continuum radiation hydrodynamics simulations. We will establish an efficient pipeline from PIMC to macroscopic continuum studies of materials response. An emphasis will be placed on benchmarking such methods for plasmas of heavy elements at the very high temperatures (~100 eV) and low densities that are generated when Hohlraum radiation heats the ablator material in indirect drive laser experiments. Results from changes to the EOS will be of immeasurable importance to the designers at the National Ignition Facility (NIF) and at other facilities. Starting with our EOS of Cu-doped Be, our second collaborator at LLE, will perform real-time simulations of laser fusion experiments at the Omega laser and at the NIF to determine how sensitive the compression path depends on the ablator EOS. Since our collaborator also has experience in performing orbital-free DFT calculations, we propose to compare predictions from this method with PIMC results. In joint publications, we plan to analyze the accuracy of different free-energy functionals in order to understand why existing orbital-free DFT calculations do not predict compression peaks along the shock Hugoniot curve that we see with PIMC. The peaks are caused by the ionization of various electron shells. Their accurate characterization is important to compare with experimental results. We will break new ground by developing PIMC techniques that can simulate iron and all other third row elements in the plasma and WDM regimes. We introduce the concept of pseudo-nodes for the efficient treatment of the core-electrons. The EOS and transport properties will be derived and published online in the form of a new WDM database. Our PIMC EOS calculations will benchmark and possibly replace semi-analytical EOS tables like QEOS or SESAME, which will impact the hydrocode simulation community and will affect the design of NIF targets. Our PIMC results will help to improve the accuracy of orbital-free DFT simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1998

BioSIGHT: Interactive Visualization Modules for Science Education

Redefining science education to harness emerging integrated media technologies with innovative pedagogical goals represents a unique challenge. The Integrated Media Systems Center (IMSC) is the only engineering research center in the area of multimedia and creative technologies sponsored by the National Science Foundation. The research program at IMSC is focused on developing advanced technologies that address human-computer interfaces, database management, and high-speed network capabilities. The BioSIGHT project at is a demonstration technology project in the area of education that seeks to address how such emerging multimedia technologies can make an impact on science education. The scope of this project will help solidify NASA's commitment for the development of innovative educational resources that promotes science literacy for our students and the general population as well. These issues must be addressed as NASA marches toward the goal of enabling human space exploration that requires an understanding of life sciences in space. The IMSC BioSIGHT lab was established with the purpose of developing a novel methodology that will map a high school biology curriculum into a series of interactive visualization modules that can be easily incorporated into a space biology curriculum. Fundamental concepts in general biology must be mastered in order to allow a better understanding and application for space biology. Interactive visualization is a powerful component that can capture the students' imagination, facilitate their assimilation of complex ideas, and help them develop integrated views of biology. These modules will augment the role of the teacher and will establish the value of student-centered interactivity, both in an individual setting as well as in a collaborative learning environment. Students will be able to interact with the content material, explore new challenges, and perform virtual laboratory simulations. The BioSIGHT effort is truly cross-disciplinary in nature and requires expertise from many areas including Biology, Computer Science Electrical Engineering, Education, and the Cognitive Sciences. The BioSIGHT team includes a scientific illustrator, educational software designer, computer programmers as well as IMSC graduate and undergraduate students.

Wong, Wee Ling↗

NASA NTRS1998

BioSIGHT: Interactive Visualization Modules for Science Education

Redefining science education to harness emerging integrated media technologies with innovative pedagogical goals represents a unique challenge. The Integrated Media Systems Center (IMSC) is the only engineering research center in the area of multimedia and creative technologies sponsored by the National Science Foundation. The research program at IMSC is focused on developing advanced technologies that address human-computer interfaces, database management, and high- speed network capabilities. The BioSIGHT project at IMSC is a demonstration technology project in the area of education that seeks to address how such emerging multimedia technologies can make an impact on science education. The scope of this project will help solidify NASA's commitment for the development of innovative educational resources that promotes science literacy for our students and the general population as well. These issues must be addressed as NASA marches towards the goal of enabling human space exploration that requires an understanding of life sciences in space. The IMSC BioSIGHT lab was established with the purpose of developing a novel methodology that will map a high school biology curriculum into a series of interactive visualization modules that can be easily incorporated into a space biology curriculum. Fundamental concepts in general biology must be mastered in order to allow a better understanding and application for space biology. Interactive visualization is a powerful component that can capture the students' imagination, facilitate their assimilation of complex ideas, and help them develop integrated views of biology. These modules will augment the role of the teacher and will establish the value of student-centered interactivity, both in an individual setting as well as in a collaborative learning environment. Students will be able to interact with the content material, explore new challenges, and perform virtual laboratory simulations. The BioSIGHT effort is truly cross-disciplinary in nature and requires expertise from many areas including Biology, Computer Science, Electrical Engineering, Education, and the Cognitive Sciences. The BioSIGHT team includes a scientific illustrator, educational software designer, computer programmers as well as IMSC graduate and undergraduate students. Our collaborators include TERC, a research and education organization with extensive k-12 math and science curricula development from Cambridge, MA.; SRI International of Menlo Park, CA.; teachers and students from local area high schools (Newbury Park High School, USC's Family of Five schools, Chadwick School, and Pasadena Polytechnic High School).

Wong, Wee Ling↗

DOE OSTI2023

UNF-ST&DARDS Enhancements for RCCA Data in As-loaded Dual Purpose Cask Models

This report summarizes the work performed to enable detailed modeling of rod cluster control assembly (RCCAs) in dual purpose canisters (DPCs) in as-loaded configurations using the Used Nuclear Fuel – Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS). The goal of this project was to evaluate the reactivity impact that RCCAs have on k eff of DPCs with pressurized water reactor (PWR) fuel to potentially use the additional margin in future post-closure criticality safety analysis. This preliminary evaluation determined the number of DPCs that currently require compensatory actions prior to emplacement in a repository because of their high reactivity under post-closure criticality scenarios, which could be made acceptable by including the as-loaded RCCAs as specified in the Unified Database (UDB). This report briefly describes the modeling methods currently used within UNF-ST&DARDS and the modifications made to automate inclusion of the as-loaded RCCAs in the DPCs for post-closure criticality calculations for the loss of neutron absorber (NA) scenarios, or NA models. For the Zion site, the loss of basket scenarios, or degraded basket (DB) models, are also included. Discussion is also provided regarding the UDB data compared to available site-specific loading map data for the sites, which are specifically evaluated herein. This report compares the modifications to a similar evaluation for the Zion by site conducted by Walker as an initial validation. After the partial validation, all existing PWR sites with applicable NA models within the UDB were evaluated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Thermodynamic modeling of the Ti-Nb-Sn system and its preliminary applications in aging precipitation and solidification simulations

Abstract Gasping the thermodynamic and phase diagram of the materials being studied is essential for further guiding the development process, like composition design, heat treatment optimization and so on. Nb and Sn are common alloying elements in Ti-based biomedical alloys. In this work, the Ti-Nb-Sn system has been thermodynamically assessed based on experimental phase equilibria. A self-consistent thermodynamic description for the Ti-Nb-Sn system including two ternary compounds Ti 3 Nb 3 Sn 2 and Ti 3 NbSn has been obtained. Based on the comparison between the calculated and experimental phase equilibria, the reliability of the presently obtained thermodynamic description has been verified. The influence of Nb and Sn contents on the precipitation temperature and amount of hcp α -Ti phase in bcc β -(Ti, Nb) has been investigated based on thermodynamic calculations. Results show that the increase of Nb or Sn content in Ti-based alloys would significantly reduce the precipitation amount and transformation temperature of hcp α -Ti phase in bcc β -(Ti, Nb) and the influence of Nb content is more effective than that of Sn. The solidified phases in several as-cast alloys have been thermodynamically predicted based on Scheil solidification simulations. The presently developed thermodynamic description of the Ti-Nb-Sn system can serve as a sub-ternary one in the thermodynamic database for multicomponent Ti-based biomedical alloys.

Peng, Yingbiao↗

NASA NTRSDate not supplied

Summary of Technical Interchange Meetings (TIMs) Designed to Enable Earth Independent Medical Operations (EIMO)

The Exploration Medical Capability Element (ExMC) in NASA’s Human Research Program hosted a series of TIMs in 2023-2024 designed to stimulate discussion around specific topics with the goal of enabling EIMO. In context of the thematic constituent elements of EIMO, namely pre-mission planning, acute/emergent/prolonged medical decision making, supply/resource management and task load management, subject matter experts from industry, academia and government (NASA and other Agencies) provided valuable and actionable guidance and recommendations. Earth-based medical experts will remain indispensable for pre-mission planning, however, management of acute/emergent medical contingencies will require a gradual transition of medical care and decision making from terrestrial to space-based assets to enable support of astronaut health and performance and reduce overall mission risk. Key to achieving these enhancements is providing an integrated data system platform capable of utilizing multiple data streams in concert with a variety of on-board databases and passive monitoring of video and wearable sensors to enable a multi-modal, agentic AI-based clinical decision support system (CDSS) to support crew medical officer (CMO) medical decision-making. The EIMO series of TIMs (I-V) have proven to be instructive and portend a significant paradigm shift will be necessary to maintain crew health and performance on exploration class missions. Importantly, since the expected paradigm shift will be significantly different from the methods of operation that have been employed for the majority of missions from the inception of human spaceflight to date, any proposed methods must be deployed in the setting of ongoing operations early and be “tested, reviewed and practiced” while reliable back-up is available to facilitate an Enterprise-wide level of comfort and acceptance. Serious constraints on data transmission coupled with a large and expanding universe of on-board medical informatics data streams will necessitate implementation of a CDSS to supplant the current reliance on support provided by ground-based SMEs. Establishment of trust in the system by CMO/crew and the ground-based medical support team will be essential. Co-development of a CDSS with industry partners will assure that state of the art tools can be employed, and industry efficiencies can be leveraged. Training regimens, materials and tools must evolve to be responsive (just-in-time training) and facilitate autonomous execution of procedures. Proficiency metrics should be established and be based on validated competencies or milestones as opposed to a prescribed number of training hours. Training should be prioritized for broad, translatable skills that have universal application across a variety of medical conditions. Repetition was deemed to be the key to achieving proficiency and emphasis should lie in procedural training which is known to extinguish more rapidly than diagnostic skills. Advanced tools, e.g., extended reality, can provide more realistic and effective training. Use of advanced probabilistic risk assessment tools will be essential to optimize the medical system capability while carefully balancing risk relative to mass/power/volume limitations. Importance of factoring use-life of medical supplies and maintaining awareness of redundancy and opportunity to re-purpose under off nominal situations was emphasized. Consideration of adopting optimized performance standards vs. “good-enough” performance thresholds is warranted. The use of legacy systems as opposed to creating new systems may be preferable. Managing task load and associated cognitive load will be essential to maintain operational safety and behavioral health. ExMC aspires to create a shared EIMO paradigm and strategic vision for advancing medical system design through novel technologies, training, protocols, and support capabilities, built upon the spirit of successful strategies and innovations over the past six decades of space medicine operations.

Jay Lemery↗