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National Reactor Innovation Center NRC Early Site Permit Roadmap

The National Reactor Innovation Center (NRIC) at Idaho National Laboratory (INL) in Idaho Falls, Idaho, was authorized under the Nuclear Energy Innovation Capabilities Act (Public Law 115–248) to provide private sector technology developers with resources and infrastructure for testing, demonstration, and performance assessment to accelerate deployment of new advanced reactor technology concepts. NRIC’s mission is to enable clean, affordable, reliable energy by supporting U.S. government investments in nuclear energy research, development, demonstration, and commercialization of new nuclear energy systems. It intends to provide existing facilities and other undeveloped and previously developed sites at INL to advanced reactor vendors for prototype technology testing and deployment. Some of these demonstration projects may be subject to DOE authorization, while other projects may require approval by the U.S. Nuclear Regulatory Commission (NRC) prior to construction and operation. NRIC and INL are considering whether to pursue one or more ESPs to help facilitate new reactor deployment at the INL Site. An ESP would allow early investment in licensing infrastructure in advance of a reactor design being ready to deploy. Through the ESPs, NRIC would help reduce the cost and time required to deploy demonstration reactors at the INL Site. This also will allow INL to bring its nuclear and siting experience to the ESP development process allowing for better and more efficient improvements and utilization of the Site. A preapproved ESP at INL will also remove the uncertainty of NRC siting approvals from the demonstration project proponents, who may not be well positioned to complete the analyses in a timely manner. The purpose of this NRIC ESP roadmap is to provide rigor and understanding needed for INL and DOE decision-makers to make data-informed decisions on pursuing NRC ESPs in support of future advanced reactor demonstrations at INL. The roadmap provides a structured method for addressing potential challenges and identifying options for resolution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

OPEN-Augmented Reality GUI for Bioenergy Crop Phenotyping and Precision Agriculture (Donald Danforth Plant Science Center Final Scientific Technical Report)

The project led by the Donald Danforth Plant Science Center, in collaboration with Arizona State University, George Washington University, and Saint Louis University, has made significant strides in advancing the phenotypic analysis of bioenergy crops through the development of an innovative AI processing pipeline. This initiative was primarily funded by ARPA-E, with additional cost-sharing provided by the participating institutions. The project successfully utilized a variety of sensors—3D scanners, thermal, RGB, and hyperspectral—to refine algorithms for data-driven trait signature identification and improve the classification and visualization of plant traits. The developed AI processing pipeline is capable of handling the complex, multidimensional data characteristic of dynamic agricultural environments. 1) Contributions to understanding: The research has advanced the field of plant phenomics by showcasing the synergistic use of various sensor data to enhance the precision of trait analysis in bioenergy crops. Through the integration of 3D scanners, thermal, RGB, and hyperspectral sensors, the project has developed robust data-driven trait signature algorithms and visualization techniques. These innovations have facilitated detailed monitoring and management of plant traits, providing vital insights into plant growth dynamics and stress responses. Further, the project has broadened our understanding of how machine learning can be effectively applied in multi-sensor environments to refine trait analysis. By leveraging diverse datasets, the research has not only improved the accuracy of phenotypic assessments but also established a versatile methodological framework that can be extended beyond agriculture to other fields requiring detailed phenotypic analysis. 2) Technical effectiveness and economic feasibility: The AI processing pipeline developed in this project demonstrated significant technical effectiveness, achieving high throughput analysis of extensive phenotypic data and meeting targeted accuracies. This system exemplified the capability of advanced machine learning technologies to efficiently manage and analyze large, complex datasets. Economically, the implementation of the project-developed pipelines may offer substantial cost savings across multiple sectors. It enhances data analysis processes and significantly reduces the need for manual data interpretation, thereby decreasing both the time and resources required. 3) Public benefit: The project has significantly broadened the scope of agricultural methodologies to enhance phenotypic analysis, with potential applications in various sectors beyond agriculture. Additionally, the initiative fostered an enriching educational and collaborative environment, significantly enhancing the technical skills of participants. It also made substantial contributions to the scientific community by providing open-access data sets and tools, encouraging ongoing research and development across various disciplines. Overall, the project not only met its scientific goals but also showcased the extensive utility of integrating advanced machine learning and sensor data analysis technologies. These advancements have proven instrumental in driving forward both theoretical research and practical applications, setting a strong foundation for future explorations and innovations in data-driven science.

60 APPLIED LIFE SCIENCES↗

New Research by CCD Scanning for Comets and Asteroids

Spacewatch was begun in 1980; its purpose is to explore the various populations of small objects within the solar system. Spacewatch provides data for studies of comets and asteroids, finds potential targets for space missions, and provides information on the environmental problem of possible impacts. Moving objects are discovered by scanning the sky with charge-coupled devices (CCDS) on the 0.9-meter Spacewatch Telescope of the University of Arizona on Kitt Peak. Each Spacewatch scan consists of three drift scan passes over an area of sky using a CCD filtered to a bandpass of 0.5-1.0 pm (approximately V+R+I with peak sensitivity at 0.7 pm). The effective exposure time for each pass is 143 seconds multiplied by the secant of the declination. The area covered by each scan is 32 arcminutes in declination by about 28 minutes of time in right ascension. The image scale is 1.05 arcseconds per pixel. Three passes take about 1.5 hours to complete and show motions of individual objects over a one hour time baseline. The limiting magnitude is about 21.5 in single scans. CCD scanning was developed by Spacewatch in the early 1980s, with improvements still being made - particularly by bringing a new 1.8-m Spacewatch Telescope on line. In the meantime, we have been finding some 30,000 new asteroids per year and applying their statistics to the study of the collisional history of the solar system. Spacewatch had found a total of 150 Near-Earth Asteroids (NEAS) and 8 new comets, and had recovered one lost comet (P/Spitaler in 1993). Spacewatch is also efficient in recovery of known comets and has detected and reported positions for more than 137,000 asteroids, mostly new ones in the main belt, including more than 10,882 asteroids designated by the Minor Planet Center (MPC).

Gehrels, Tom↗

Cryogenic Insulation Standard Data and Methodologies Project

Extending some recent developments in the area of technical consensus standards for cryogenic thermal insulation systems, a preliminary Inter-Laboratory Study of foam insulation materials was performed by NASA Kennedy Space Center and LeTourneau University. The initial focus was ambient pressure cryogenic boil off testing using the Cryostat-400 flat-plate instrument. Completion of a test facility at LETU has enabled direct, comparative testing, using identical cryostat instruments and methods, and the production of standard thermal data sets for a number of materials under sub-ambient conditions. The two sets of measurements were analyzed and indicate there is reasonable agreement between the two laboratories. Based on cryogenic boiloff calorimetry, new equipment and methods for testing thermal insulation systems have been successfully developed. These boiloff instruments (or cryostats) include both flat plate and cylindrical models and are applicable to a wide range of different materials under a wide range of test conditions. Test measurements are generally made at large temperature difference (boundary temperatures of 293 K and 78 K are typical) and include the full vacuum pressure range. Results are generally reported in effective thermal conductivity (ke) and mean heat flux (q) through the insulation system. The new cryostat instruments provide an effective and reliable way to characterize the thermal performance of materials under subambient conditions. Proven in through thousands of tests of hundreds of material systems, they have supported a wide range of aerospace, industry, and research projects. Boiloff testing technology is not just for cryogenic testing but is a cost effective, field-representative methodology to test any material or system for applications at sub-ambient temperatures. This technology, when adequately coupled with a technical standards basis, can provide a cost-effective, field-representative methodology to test any material or system for applications at sub-ambient to cryogenic temperatures. A growing need for energy efficiency and cryogenic applications is creating a worldwide demand for improved thermal insulation systems for low temperatures. The need for thermal characterization of these systems and materials raises a corresponding need for insulation test standards and thermal data targeted for cryogenic-vacuum applications. Such standards have a strong correlation to energy, transportation, and environment and the advancement of new materials technologies in these areas. In conjunction with this project, two new standards on cryogenic insulation were recently published by ASTM International: C1774 and C740. Following the requirements of NPR 7120.10, Technical Standards for NASA Programs and Projects, the appropriate information in this report can be provided to the NASA Chief Engineer as input for NASA's annual report to NIST, as required by OMB Circular No. A-119, describing NASA's use of voluntary consensus standards and participation in the development of voluntary consensus standards and bodies.

Technology Portfolio System↗

Data for Zheng et al. (2025), "AquaMEND: Reconciling multiple impacts of salinization on soil carbon biogeochemistry"

Soil salinization, exacerbated by climate change, poses a global threat to coastal ecosystems and soil function. Salinity affects soil carbon cycling by directly impacting microbial activity and indirectly altering soil physicochemical properties, but current models inadequately represent these complexities. This dataset contains the observational and modeling data from Zheng et al. (2025), which described a process-based modeling framework that couples soil solution chemistry with microbial carbon cycling reactions to study the impacts of soil salinization. This conceptual model is implemented numerically into the open-source geochemical program PHREEQC 3.0 (Parkhurst and Appelo, 2013). This dataset consists of: - Figure2_AquaMEND_salinity_buffer: Contains model simulation outputs to assess the impact of three different cation exchange and surface complexation processes on salinity buffering (Fig. 2 from Zheng et al. 2025). - Figure3_Salinity_function: Contains salinity function fitting for literature data (Fig. 3 from Zheng et al. 2025). - Figure4_AquaMEND_microbial_mechanisms: Contains model simulation outputs for testing various microbial process-based hypotheses related to soil salinization, including microbial mortality, carbon use efficiency (CUE), extracellular enzyme activity, and other microbial mechanisms (Fig. 4 from Zheng et al. 2025). - Figure5_AquaMEND_Redox: Contains on model simulation outputs to evaluate shifts among key redox processes, such as aerobic respiration, sulfate reduction, and methanogenesis (Fig.5 from Zheng et al. 2025). - Figure6_AquaMEND_sorption: Contains on model simulation outputs for investigating the effects of salinity on dissolved organic matter (DOM) sorption and desorption processes (Fig. 6 from Zheng et al. 2025). - Figure7_AquaMEND_process_couple: Contains on model simulation outputs for exploring coupled biotic-abiotic processes and their interactions (Fig. 7 from Zheng et al. 2025). - data: Includes datasets used to develop salinity response functions and evaluate salinity buffering capacity. Datasets for MEND model calibration. - database: Contains the `.dat` file required by PHREEQC for model execution. - README.md: A Markdown plain text file describing the computational tools and directories. Files are a mixture of plain text CSV (comma-separated value) and plain text *.dat files written by the model; no special software is required to read them.

EARTH SCIENCE > AGRICULTURE > SOILS > SOIL SALINIT↗

Nonenzymatic template-directed synthesis on hairpin oligonucleotides. 3. Incorporation of adenosine and uridine residues

We have used [32P]-labeled hairpin oligonucleotides to study template-directed synthesis on templates containing one or more A or T residues within a run of C residues. When nucleoside-5'-phosphoro(2-methyl)imidazolides are used as substrates, isolated A and T residues function efficiently in facilitating the incorporation of U and A, respectively. The reactions are regiospecific, producing mainly 3'-5'-phosphodiester bonds. Pairs of consecutive non-C residues are copied much less efficiently. Limited synthesis of CA and AC sequences on templates containing TG and GT sequences was observed along with some synthesis of the AA sequences on templates containing TT sequences. The other dimer sequences investigated, AA, AG, GA, TA, and AT, could not be copied. If A is absent from the reaction mixture, misincorporation of G residues is a significant reaction on templates containing an isolated T residue or two consecutive T residues. However, if both A and G are present, A is incorporated to a much greater extent than G. We believe that wobble-pairing between T and G is responsible for misincorporation when only G is present.

NASA Discipline Number 52-20↗

Lightning Imaging Sensor (LIS) for the International Space Station (ISS): Mission Description and Science Goals

In recent years, the NASA Marshall Space Flight Center, the University of Alabama in Huntsville, and their partners have developed and demonstrated space-based lightning observations as an effective remote sensing tool for Earth science research and applications. The Lightning Imaging Sensor (LIS) on the Tropical Rainfall Measuring Mission (TRMM) continues to acquire global observations of total (i.e., intracloud and cloud-to-ground) lightning after 17 years on-orbit. However, TRMM is now low on fuel, so this mission will soon be completed. As a follow on to this mission, a space-qualified LIS built as the flight spare for TRMM has been selected for flight as a science mission on the International Space Station (ISS). The ISS LIS will be flown as a hosted payload on the Department of Defense Space Test Program (STP) H5 mission, which has a January 2016 baseline launch date aboard a SpaceX launch vehicle for a 2-4 year or longer mission. The LIS measures the amount, rate, and radiant energy of total lightning over the Earth. More specifically, it measures lightning during both day and night, with storm scale resolution (approx. 4 km), millisecond timing, and high, uniform detection efficiency, without any land-ocean bias. Lightning is a direct and most impressive response to intense atmospheric convection. It has been found that lightning measured by LIS can be quantitatively related to thunderstorm and other geophysical processes. Therefore, the ISS LIS lightning observations will continue to provide important gap-filling inputs to pressing Earth system science issues across a broad range of disciplines, including weather, climate, atmospheric chemistry, and lightning physics. A unique contribution from the ISS platform will be the availability of real-time lightning data, especially valuable for operational applications over data sparse regions such as the oceans. The ISS platform will also uniquely enable LIS to provide simultaneous and complementary observations with other ISS payloads such as the European Space Agency's Atmosphere-Space Interaction Monitor (ASIM) that will be exploring the connection between thunderstorms and lightning with terrestrial gamma-ray flashes (TGFs) and the Japan Aerospace Exploration Agency's Global LIghtning and Sprites MeasurementS (GLIMS) with its focus on global lightning and sprite connections. Another important function of the ISS LIS will be to provide cross-sensor calibration/validation with a number of other payloads, including the TRMM LIS and the next generation geostationary lightning mappers such as the GOES-R Geostationary Lightning Mapper (GLM) and Meteosat Third Generation Lightning Imager (MTG LI), as well as with ground-based lightning detection systems. These inter-calibrations will improve the long term climate monitoring record provided by all these systems. Finally, the ISS LIS will extend the time-series climate record of LIS lightning observations and expand the latitudinal coverage of LIS lightning to the climate significant upper middle-latitudes.

Blakeslee, R. J.↗

CO2 capture by means of an enzyme-based reactor

We report a means for efficient and selective extraction of carbon dioxide (CO(2)) at low to medium concentration from mixed gas streams. CO(2) capture was accomplished by use of a novel enzyme-based, facilitated transport contained liquid membrane (EBCLM) reactor. The parametric studies we report explore both structural and operational parameters of this design. The structural parameters include carbonic anhydrase (CA) concentration, buffer concentration and pH, and liquid membrane thickness. The operational parameters are temperature, humidity of the inlet gas stream, and CO(2) concentration in the feed stream. The data show that this system effectively captures CO(2) over the range 400 ppm to at least 100,000 ppm, at or around ambient temperature and pressure. In a single pass across this homogeneous catalyst design, given a feed of 0.1% CO(2), the selectivity of CO(2) versus N(2) is 1,090 : 1 and CO(2) versus O(2) is 790 :1. CO(2) permeance is 4.71 x 10(-8) molm(-2) Pa(-1) sec(-1). The CLM design results in a system that is very stable even in the presence of dry feed and sweep gases.

NASA Discipline Life Support Systems↗

A Machine Learning Approach to Improve Air Traffic Management Initiatives

Collaborating closely with commercial air carriers and related organizations, the Federal Aviation Administration(FAA) regulates air traffic and ensures the safety and efficiency of air operations. Air traffic controllers make strategic decisions, such as delaying, rerouting, or canceling flights, partly based on guidance provided by the FAA’s Air TrafficControl System Command Center (ATCSCC). The guidance includes, among other things, control measures known asTraffic Management Initiatives (TMIs) designed to enhance safety and improve operational efficiency. TMIs play a crucial role in managing the demand and capacity within the U.S. National Airspace System (NAS). Two major TMIs that are routinely used (primarily to mitigate the adverse effects of bad weather) are Ground Delay Programs (GDPs) andGround Stops (GSs). In a GDP, flights destined for airports facing thunderstorm activity experience delays at their origin airports. This proactive approach minimizes the risk of routing aircraft through hazardous weather conditions and also replaces (fuel burning) airborne delays with ground delays. In a GS, a temporary restriction is imposed on the departure or arrival of aircraft at a specific airport or within a designated airspace. Although other TMIs (e.g., miles-in-trail) are also implemented as part of (air) traffic flow management in the NAS, the focus of this work is on GDPs and GSs. Since TMIs, by design, lead to flight delays or cancellations, it is crucial to put in place the right set of parameters(e.g., scope and duration of the GDP). For example, when the end time of a GDP extends beyond what is necessary, it imposes unnecessary delays on departing flights. This situation could occur as a result of inaccurate prediction of the(required) duration of the GDP based on the weather forecast. On the other hand, if a GDP ends prematurely before the underlying capacity constraints are resolved at the destination airport, it may result in airborne holding. The delicate balance lies in matching the termination of the GDP precisely with the resolution of capacity constraints, avoiding both the imposition of unnecessary ground delays and the need for airborne holding due to premature program termination.Failing to specify the right parameters for TMIs also leads to flight delays, creating a significant obstacle in managing the increasing traffic volumes causing increased work load for the controllers. To address this issue, we propose the integration of Machine Learning (ML) models in the traffic flow management(TFM) pipeline. In current operations, decisions are made by human experts based on extensive training, historical patterns, available traffic and weather data. Since we have an abundance of data from past events that tell us the likely impact of various TMIs, by ingesting historical data, properly trained ML models can offer valuable insights and aid human decision-making. With the FAA increasingly exploring advanced analytics, ML emerges as a focal point for enhancing TFM within the National Airspace System (NAS). As a first step, this study aims to provide traffic controllers with decision-making support for the issuance and adjustment of TMIs. Data analytics and machine learning have been previously employed to address some of the challenges associated with TMIs. Numerous studies have concentrated on various facets of TMI issuance, exploring factors influencing TMI parameters, including arrival rate, airport capacity, and delay prediction. For example, using weather forecasts, several statistical methods were used to produce probabilistic capacity profiles which in conjunction with deterministic models provided insights into the GDP planning process [1–4]. The downside of using deterministic models is that they rely on fixed inputs and predetermined rules, which lack the ability to account for the inherent uncertainty and variability present in real-world scenarios. In a separate series of studies, researchers aimed to predict the occurrences of GDPs and GSs. The majority of these studies utilized various supervised learning methods, including Decision Trees, Naive Bayes, Support VectorMachines, and Random Forests to analyze the influence of weather conditions and arrival demand on TMI incidents[5–8]. However, these studies primarily focused on predicting the incidence of TMIs without explicitly addressing the scope of TMIs, including their duration and their geographical coverage. Furthermore, the emphasis of these studies was largely on GDPs, given their higher frequency and longer duration when compared to GSs. A limited number of studies focused on predicting the parameters of TMIs, specifically addressing their duration and extent. In one such study focusing on optimizing the TMI parameters at San Francisco International Airport (SFO),the authors utilized a probabilistic forecast of fog [9]. They simulated various capacity scenarios based on the (fog)burn-off forecasts, selecting GDP parameters that minimized airborne and overall ground delays. However, this approach exclusively emphasizes stratus (fog) burn-off as the primary determinant of GDP and GS, neglecting other influential factors like severe weather events, runway closures, lower capacity than traffic demand, and other important variables. Given the complexity of predicting the TMI and determining its scope, we seek a more holistic approach. We aim to consider all significant factors that could impact TMIs and their parameters. What sets this research apart is the fusion of all data sources relevant to the issuance and adjustment of TMIs and it represents the first comprehensive attempt to optimize TMIs in this manner. Since this comprehensive solution involves various aspects, we break down the problem into smaller components and input all parameters into a unified model called the “TMI Adjuster”. Figure 1 shows the overall framework and the list of datasets used in each model. The objective of the TMI Adjuster module is to deliver reliable, consistent and expedited recommendations for the progression, adjustment, and termination of TMIs. The ML solution entails developing a pipeline capable of predicting the necessity of a TMI (e.g., GS or GDP) along with its various parameters. For example, in the case of a GS, this includes the scope of the GS either in terms of distance from the destination airport or based on pre-defined airspace sectors. Here, scope refers to those regions and departing airports that are subject to the GS. In this paper, we concentrate on the issuance of GSs in the three major airports in the New York area — LaGuardia(LGA), John F. Kennedy International (JFK), and Newark Liberty International (EWR). We fuse traffic, weather and other relevant aviation data from years 2017 to 2019 to train and validate the ML models. In particular, we use the following datasets: •Terminal Aerodrome Forecast (TAF): meteorological forecasts specific to each airport, issued four times a day, covering predefined time periods. •TMI data: includes all GSs and GDPs along with their respective parameters. •Aviation System Performance Metrics (ASPM): includes traffic related data such as aircraft delays, arrival, and departure rates. •Notices to Airmen (NOTAMs): utilized to extract runway closure data and manage interdependencies between terminals in close proximity. •Flight cancellation data •Airspace Flow Programs (AFP): includes information on flight airborne holdings caused by TMIs. The data preprocessing entails transforming ASPM, TMI, AFP, NOTAMs, and weather data into an hourly format and consolidating all datasets by merging them based on date and time as the primary key. The TMI Adjuster framework comprises two parallel models: one dedicated to GS and a second model focused on GDP. As previously mentioned, our specific focus is on the GS model as a multi-classification problem. In this framework, each data point of the GS model input summarizes ten hours of data. Specifically, the data loader for the GS model generates the input and output of the model as follows: at a given time step, the input includes the actual traffic, weather, and TMI data from the two-hour window before the time step, alongside the weather forecast and scheduled traffic for the next 8 hours starting from the time step. Based on this information, the output of the GS model for each time interval consists of three dimensions. The first dimension represents a binary decision on whether there should be a GS in place for the next hour or not. The second dimension is related to the scope of the GS in the United States, and the third dimension is related to the scope of the GS in Canada (i.e., to determine if the GS impacts airports in Canada).One of the challenges with TMI modeling is the sparsity of TMI events, particularly regarding its scope. To address this challenge in the scope of the GS model output, we implement grouping. The GS scope for the US region is defined based on a list of centers that should be included when the GS is in place. With 20 centers in the US, we utilized historical data to group them into 4 categories. In particular, we summarized our historical data in a graph format where nodes represent centers, and link weights are defined based on the co-occurrence of centers in the scope parameter ofTMIs. By identified strongly connected components in this graph, we were able to partition the centers into four groups. We consider two model structures for the GS Model. Firstly, a hierarchical classification model [10], where the human decision-making for a GS is of hierarchical nature. The decision-maker first decides whether there is a need fora GS, and if the answer is yes, determines the scope. A hierarchical classification model organizes the problem into a class hierarchy, typically a tree or a Directed Acyclic Graph (DAG) structure, and considers the dependency of the decision in the previous step to the next component [10]. Here, we employ the local classifier per level approach, which involves training one multi-class classifier for each level of the class hierarchy. The second structure is the independent structure. In this setting, as the name suggests, we do not consider the dependency of the decisions in the different dimensions of the output of the model. Instead, for each dimension, we train a multi-class classifier independently. Table 1 summarizes GS model statistics for training, validation and testing. The table documents the effect of limiting data to the time steps when there was actually a TMI in place or when a TMI had just terminated. This resulted in a more balanced distribution of the GS class(GS positive class)versus “No GS”(GS negative class), which might help the training process. While JFK and LGA follow very similar distributions, with 40% and 42% GS positive class respectively, EWR has proportionally fewer GS incidents at 28%. Our subsequent phase involves evaluating the performance of both hierarchical structure and independent structure using different state-of-the-art multi-class classifier models such as Random Forest, Decision Trees, K-nearest Neighbors, and Logistic Regression and forecast the duration and scope of the GSs.

Farzan Masrour Shalmani↗

Southern Hemisphere In Situ Observations of OH, HO2, CIO and BrO from the ER-2 Aircraft for the 1994 ASHOE Mission

A summary of the first order scientific conclusions that emerged from the research done under this grant are as follows: (1) For the first time, the concentration of the key hydrogen and halogen radicals OH, H02, ClO and BrO were determined on a global scale extending from the arctic circle to the antarctic circle, over the altitude domain of the ER-2. That domain extends from 15-20 km altitude, covering a critical part of the lower stratosphere; (2) Simultaneous, in situ measurements of the concentrations of OH, H02, ClO, BrO, NO and NO2 demonstrate the predominance of odd-hydrogen and halogen free radical catalysis in determining the rate of removal of ozone in the lower stratosphere over the complete ASHOE mission. This extends to the global scale the "first look" data obtained during the NASA Stratospheric Photochemistry and Dynamics Experiment (SPADE), executed out of Ames Research Center in June 1993. This represents a major rearrangement of our understanding with respect to the hierarchy of dominant catalytic cycles controlling ozone loss in the lower stratosphere. For the past twenty years, it has been assumed that nitrogen radicals dominate the destruction rate of ozone in the lower stratosphere; (3) Throughout the altitude and latitude range covered by ASHOE, it was determined that a single catalytic cycle, HO2 + O3 yields OH + 2O2, accounted for one half of the total O3 removal in this region of the atmosphere. Halogen radical catalytic cycles were found to account for one third of the ozone loss, and nitrogen radicals were found to account for 20% of the loss; (4) Simultaneous observations of the full complement of radicals, tracers, ozone, and water vapor during ASHOE demonstrated quantitatively the coupling that exists between the rate limiting radicals and other reactive species in the photochemical reaction network. Specifically, the concentrations of ClO and HO2 are inversely correlated with the concentration of NOx. This carries the implication that the NOx effluent from the proposed High Speed Civil Transport may be less destructive to stratospheric ozone than had previously been thought. ASHOE brought this conclusion forward for the first time on a global basis; and (5) The density of BrO was measured on a global scale during ASHOE in the lower stratosphere. It was found that bromine is responsible for 55-65% of the local rate of catalytic destruction of ozone by reactions involving bromine and chlorine. Normalizing calculated loss rates to total available inorganic bromine and chlorine explicitly demonstrates that bromine is 60-80 times more efficient than chlorine in removing ozone in the lower stratosphere. An inferred value of total inorganic bromine is in excellent agreement with measurements of their source species, organic bromine compounds in the troposphere.

Anderson, James G.↗

Observational Data for Next-Generation Climate Model Evaluation: Requirements, Considerations, and Best Practices

Climate model simulations are an important source of information about our planet’s climate system and also enable informed decision-making under different future scenarios. As a new archive of results from the next generation of climate models is anticipated to become available with the Coupled Model Intercomparison Project phase 7 (CMIP7), the need to develop efficient and robust methods to evaluate models is paramount. Observations are an integral part of model evaluation, providing a means to quantify and understand the degree to which climate models can faithfully reproduce Earth system processes. Such analysis is critical for constraining climate projections, identifying areas of focus for model development, and assisting analysts in deciphering the utility of models for specific applications. Observations of Earth system come from a diversity of sources, span different space–time domains, and are produced by different communities, and each dataset features different data structures and formats, metadata standards, and its own unique uncertainties. Uncertainties in an observational dataset may stem from gaps in temporal and spatial coverage, instrumentation errors, or assumptions in retrieval and processing methods. How then does one ensure that observational data are ready for use and utilized in the most appropriate way for robust, rapid, and routine climate model evaluation? The CMIP7 Model Benchmarking Task Team with input from the broader climate modeling, model evaluation, and observational data communities present a vision and considerations for best practices toward the optimal and appropriate use of observational data to support next-generation climate model evaluation.

Climate models↗

2015 Space Radiation Standing Review Panel

The 2015 Space Radiation Standing Review Panel (from here on referred to as the SRP) met for a site visit in Houston, TX on December 8 - 9, 2015. The SRP met with representatives from the Space Radiation Element and members of the Human Research Program (HRP) to review the updated research plan for the Risk of Radiation Carcinogenesis Cancer Risk. The SRP also reviewed the newly revised Evidence Reports for the Risk of Acute Radiation Syndromes Due to Solar Particle Events (SPEs) (Acute Risk), the Risk of Acute (In-flight) and Late Central Nervous System Effects from Radiation Exposure (CNS Risk), and the Risk of Cardiovascular Disease and Other Degenerative Tissue Effects from Radiation (Degen Risk), as well as a status update on these Risks. The SRP would like to commend Dr. Simonsen, Dr. Huff, Dr. Nelson, and Dr. Patel for their detailed presentations. The Space Radiation Element did a great job presenting a very large volume of material. The SRP considers it to be a strong program that is well-organized, well-coordinated and generates valuable data. The SRP commended the tissue sharing protocols, working groups, systems biology analysis, and standardization of models. In several of the discussed areas the SRP suggested improvements of the research plans in the future. These include the following: It is important that the team has expanded efforts examining immunology and inflammation as important components of the space radiation biological response. This is an overarching and important focus that is likely to apply to all aspects of the program including acute, CVD, CNS, cancer and others. Given that the area of immunology/inflammation is highly complex (and especially so as it relates to radiation), it warrants the expansion of investigators expertise in immunology and inflammation to work with the individual research projects and also the NASA Specialized Center of Research (NSCORs). Historical data on radiation injury to be entered into the Watson “big data” study must be used with caution. The general scientific issues of reproducibility, details of experimental methods and data analysis from preclinical and basic research laboratories have been raised broadly over the last few years (not specific to this work) and indicate that caution must be applied in the ways these data are used. This pertains to preclinical data and also to phase 3 clinical trials in radiation oncology and medical oncology. Of course, appropriate use and analysis of these “big-data” sets also offer the potential of pinpointing limitations and extracting remaining useful information. Emphasis should be placed on the latter possibility. A key target is risk reduction from radiation exposure. Progress of the entire space program, now moving towards the Mars mission, requires timely answers to key components of human risk, which are known to be complex. Periodic review of progress should be conducted with additional resources directed into achieving critical milestones. Turning the long red bars to yellow and green (or for some risks such as CNS possibly to grey) must be high priority. That such progress will require new science and not engineering means that it should be viewed in a knowledge-based light. The technology-based aspects of engineering issues are certainly as important, however, science and knowledge-based problems are solved in a different way than engineering. Timelines for engineering are more predictable, while for science, progress can be methodical with occasional major incremental findings that can rapidly change the rate of progress. As opportunities for rapid incremental changes arise, periodic enhancement of investment is strongly recommended to enable such new knowledge to be quickly and efficiently exploited. Collaborations and linkages with National Institute of Allergy and Infectious Diseases (NIAID), the Biomedical Advanced Research and Development Authority (BARDA) and the Department of Defense (DoD) are in place and more are encouraged, where possible, with the radiation injury and medical countermeasure studies. This could include utilizing some of their animal model testing contracts to facilitate obtaining results using common platforms. Such approach will facilitate the comparison of results among laboratories, and will facilitate and accelerate the development of medical countermeasures. It is particularly noteworthy that the NASA Space Radiation Element is reaching out to the Multidisciplinary European Low Dose Initiative (MELODI) platform coordinating low dose radiation risk research, and to other international agencies that are studying low dose radiation effects in an effort to fill the void generated by the cancelation of the Department of Energy (DOE) low dose radiation program. While NASA is working actively with NIAID and BARDA to integrate their relevant findings of radiation mitigator investigations to NASA programs, the committee notes its disappointment that the United States currently lacks a dedicated low dose radiation program with clear mechanistic orientation and aimed at the quantification and mitigation of human radiation risk on Earth. This void gives to the NASA Space Radiation Program Element special societal value, but also makes its overall design more challenging.

Steinberg, Susan↗

Generation of Optical Combs in a WGM Resonator from a Bichromatic Pump

Optical combs generated by a monolithic resonator with Kerrmedium can be used in a number of applications, including orbital clocks and frequency standards of extremely high accuracy, such as astronomy, molecular spectroscopy, and the like. The main difficulty of this approach is the relatively high pump power that has to be used in such devices, causing undesired thermorefractive effects, as well as stimulated Raman scattering, and limiting the optical comb quality and utility. In order to overcome this problem, this innovation uses a different approach to excitation of the nonlinear oscillations in a Kerr-nonlinear whispering gallery mode (WGM) resonator and generation of the optical comb. By coupling to the resonator two optical pump frequencies instead of just one, the efficiency of the comb source can be increased considerably. It therefore can operate in a lowerpower regime where the undesirable effects are not present. This process does not have a power threshold; therefore, the new optical component can easily be made strong enough to generate further components, making the optical comb spread in a cascade fashion. Additionally, the comb spacing can be made in an arbitrary number of the resonator free spectral ranges (FSR). The experimental setup for this innovation used a fluorite resonator with OMEGA= 13.56 GHz. This material has very low dispersion at the wavelength of 1.5 microns, so the resonator spectrum around this wavelength is highly equidistant. Light was coupled in and out of the resonator using two optical fibers polished at the optimal coupling angle. The gap between the resonator and the fibers, affecting the light coupling and the resonator loading, was controlled by piezo positioners. The light from the input fiber that did not go into the resonator reflected off of its rim, and was collected by a photodetector. This enabled observation and measurement of the (absorption) spectrum of the resonator. The input fiber combined light from two lasers centered at around 1,560 nanometers. Both laser frequencies were simultaneously scanned around the selected WGMs of the same family. However, they were separated by one, two, three, or ten FSRs. This was achieved by fine-tuning each laser frequency offset until the selected resonances overlap on the oscilloscope screen. The resonator quality factor Q = 7 x 10(exp 7) was relatively low to increase the linewidth and, therefore, the duty cycle of both lasers simultaneously coupled into their WGMs. The optical spectrum analyzer (OSA) connected to the output fiber was continuously acquiring data, asynchronously with the laser scan. The instrument was set to retain the peak power values; therefore, a trace recorded for a sufficiently long period of time reflected the situation with both lasers maximally coupled to the WGMs.

Strekalov, Dmitry V.↗

NASA Delay Tolerant Networks: Operational, Evolving, an Ready for Expansion

The future of humanity’s presence beyond Earth depends on the successful commercialization of space. For commercialization to succeed, companies need cost-efficient architectures to support their business models and minimize risks for human capital, design, development, and operations. An ongoing challenge to any space enterprise is the reality that terrestrial network technologies are insufficient to provide reliable communications between assets in space. Whether you need to ensure your valuable data is safely transmitted to the ground or reliably delivered between platforms in orbit, ensuring data integrity over intermittent communication links is a necessity. Current solutions to space communications rely heavily on manual recording, storing, and retrieval of data from spacecraft. The current standard in space communication protocols, Consultative Committee for Space Data Systems (CCSDS) Space Packet standard, is reliant on inflexible network architectures based around mission-critical infrastructure to ensure data delivery. However, by automating the recording, storing, retrieval, and verification of data with Delay Tolerant Networks (DTN), the operator is freed from the dependence on manual data management and expensive mission critical infrastructure. NASA has been developing delay tolerant systems since the late 1990’s. Multiple DTN implementations have been established during that time, each suited to different use cases. Most notably, the DTN deployment for the International Space Station (ISS) includes demonstration of two DTN technologies: Interplanetary Overlay Network (ION) and Delay Tolerant Network Marshall Enterprise (DTNME). Beyond ISS, there are even more NASA DTN deployments being considered. Now that DTN implementations are maturing, it is appropriate to reflect upon these decades of work, review the integration and performance of the existing ISS deployment, and explore the future possibilities for DTN deployment industry-wide. The ISS DTN deployment is a complex architecture consisting of different DTN implementations for the onboard and ground network environments. The ION DTN implementation is being used in the on-board network. The Huntsville Operations Support Center (HOSC) DTN implementation, DTNME, is used by the ground network supporting ISS and will soon be a second onboard gateway too. The two implementations work cooperatively to provide high fidelity data services to flight operations users and payload developers across the globe. Though the two implementations yield a quality service, limitations are evident. Data rate, data storage, and device management are constrained by the services themselves and the complex nature of the deployment. Evolution of operations concepts will improve system capabilities and stability, but significant improvement will require additional development to the implementations themselves and to the overall deployment architecture. Taking advantage of the ongoing development and operation of the ISS DTN service will be central to the success of the future evolutions of NASA DTN deployments while demonstrating the benefits of DTN’s low-cost reliable data communication protocols for the growing commercial space industry. A broad effort on DTN integration and support is necessary to promote expansion beyond existing applications. NASA is developing several useful DTN implementations across a number of different systems: ION, DTNME, High-Rate DTN (HDTN), Bundle Protocol Library (BPLib), and others. To prevent fragmentation, DTN implementation teams need to communicate, collaborate, and integrate with one another to build a solid operational foundation for new DTN deployments. The establishment of a group that can assist new DTN users with understanding the purpose of each DTN implementation, provide best practices, and serve as a general knowledge base is paramount. Potential use of DTN on Gateway and other future NASA missions further drives the need for streamlined communication between DTN implementation teams. A well-integrated and highly engaged NASA DTN working group should help provide system architects the best DTN solutions for future commercial space efforts. This paper will first review the history of DTN implementations, explore the shortcoming of current space networking solutions given available limits in technology, and therefore establish the need for Delay Tolerant Networking in space communications. Secondly, the authors will explore NASA’s array of DTN implementations and highlight their usefulness to space applications. Thirdly, this paper will establish general DTN implementation distinguishing factors. Fourthly, the authors will discuss attempts to create a generic DTN comparison matrix, and the authors will review potential future topics in DTN innovation and collaboration, highlighting several key future efforts. Finally, this paper will describe how the institution of a NASA DTN Working Group will benefit DTN adoption across the governmental and commercial space sector. The goal of this paper is to encourage enthusiasm for DTN, share strategies for improving DTN on both current and future applications, promote the collaboration of DTN implementation groups within the international space operations community, and open the conversations about DTN, priorities, complexities, and innovation to the wider spaceflight industry.

DTN↗

NASA Delay Tolerant Networks: Operational, Evolving, an Ready for Expansion

The future of humanity’s presence beyond Earth depends on the successful commercialization of space. For commercialization to succeed, companies need cost-efficient architectures to support their business models and minimize risks for human capital, design, development, and operations. An ongoing challenge to any space enterprise is the reality that terrestrial network technologies are insufficient to provide reliable communications between assets in space. Whether you need to ensure your valuable data is safely transmitted to the ground or reliably delivered between platforms in orbit, ensuring data integrity over intermittent communication links is a necessity. Current solutions to space communications rely heavily on manual recording, storing, and retrieval of data from spacecraft. The current standard in space communication protocols, Consultative Committee for Space Data Systems (CCSDS) Space Packet standard, is reliant on inflexible network architectures based around mission-critical infrastructure to ensure data delivery. However, by automating the recording, storing, retrieval, and verification of data with Delay Tolerant Networks (DTN), the operator is freed from the dependence on manual data management and expensive mission critical infrastructure. NASA has been developing delay tolerant systems since the late 1990’s. Multiple DTN implementations have been established during that time, each suited to different use cases. Most notably, the DTN deployment for the International Space Station (ISS) includes demonstration of two DTN technologies: Interplanetary Overlay Network (ION) and Delay Tolerant Network Marshall Enterprise (DTNME). Beyond ISS, there are even more NASA DTN deployments being considered. Now that DTN implementations are maturing, it is appropriate to reflect upon these decades of work, review the integration and performance of the existing ISS deployment, and explore the future possibilities for DTN deployment industry-wide. The ISS DTN deployment is a complex architecture consisting of different DTN implementations for the onboard and ground network environments. The ION DTN implementation is being used in the on-board network. The Huntsville Operations Support Center (HOSC) DTN implementation, DTNME, is used by the ground network supporting ISS and will soon be a second onboard gateway too. The two implementations work cooperatively to provide high fidelity data services to flight operations users and payload developers across the globe. Though the two implementations yield a quality service, limitations are evident. Data rate, data storage, and device management are constrained by the services themselves and the complex nature of the deployment. Evolution of operations concepts will improve system capabilities and stability, but significant improvement will require additional development to the implementations themselves and to the overall deployment architecture. Taking advantage of the ongoing development and operation of the ISS DTN service will be central to the success of the future evolutions of NASA DTN deployments while demonstrating the benefits of DTN’s low-cost reliable data communication protocols for the growing commercial space industry. A broad effort on DTN integration and support is necessary to promote expansion beyond existing applications. NASA is developing several useful DTN implementations across a number of different systems: ION, DTNME, High-Rate DTN (HDTN), Bundle Protocol Library (BPLib), and others. To prevent fragmentation, DTN implementation teams need to communicate, collaborate, and integrate with one another to build a solid operational foundation for new DTN deployments. The establishment of a group that can assist new DTN users with understanding the purpose of each DTN implementation, provide best practices, and serve as a general knowledge base is paramount. Potential use of DTN on Gateway and other future NASA missions further drives the need for streamlined communication between DTN implementation teams. A well-integrated and highly engaged NASA DTN working group should help provide system architects the best DTN solutions for future commercial space efforts. This paper will first review the history of DTN implementations, explore the shortcoming of current space networking solutions given available limits in technology, and therefore establish the need for Delay Tolerant Networking in space communications. Secondly, the authors will explore NASA’s array of DTN implementations and highlight their usefulness to space applications. Thirdly, this paper will establish general DTN implementation distinguishing factors. Fourthly, the authors will discuss attempts to create a generic DTN comparison matrix, and the authors will review potential future topics in DTN innovation and collaboration, highlighting several key future efforts. Finally, this paper will describe how the institution of a NASA DTN Working Group will benefit DTN adoption across the governmental and commercial space sector. The goal of this paper is to encourage enthusiasm for DTN, share strategies for improving DTN on both current and future applications, promote the collaboration of DTN implementation groups within the international space operations community, and open the conversations about DTN, priorities, complexities, and innovation to the wider spaceflight industry.

DTN↗

NASA Multidimensional Stirling Convertor Code Developed

A high-efficiency Stirling Radioisotope Generator (SRG) for use on potential NASA Space Science missions is being developed by the Department of Energy, Lockheed Martin, Stirling Technology Company, and the NASA Glenn Research Center. These missions may include providing spacecraft onboard electric power for deep space missions or power for unmanned Mars rovers. Glenn is also developing advanced technology for Stirling convertors, aimed at substantially improving the specific power and efficiency of the convertor and the overall power system. Performance and mass improvement goals have been established for second- and third-generation Stirling radioisotope power systems. Multiple efforts are underway to achieve these goals, both in house at Glenn and under various grants and contracts. These efforts include the development of a multidimensional Stirling computational fluid dynamics code, high-temperature materials, advanced controllers, an end-to-end system dynamics model, low-vibration techniques, advanced regenerators, and a lightweight convertor. Under a NASA grant, Cleveland State University (CSU) and its subcontractors, the University of Minnesota (UMN) and Gedeon Associates, have developed a twodimensional computer simulation of a CSUmod Stirling convertor. The CFD-ACE commercial software developed by CFD Research Corp. of Huntsville, Alabama, is being used. The CSUmod is a scaled version of the Stirling Technology Demonstrator Convertor (TDC), which was designed and fabricated by the Stirling Technology Company and is being tested by NASA. The schematic illustrates the structure of this model. Modeled are the fluid-flow and heat-transfer phenomena that occur in the expansion space, the heater, the regenerator, the cooler, the compression space, the surrounding walls, and the moving piston and displacer. In addition, the overall heat transfer, the indicated power, and the efficiency can be calculated. The CSUmod model is being converted to a two-dimensional model of the TDC at NASA Glenn. Validation of the multidimensional Stirling code is an important part of the grant effort. UMN has been generating data in an oscillating-flow test facility using two different test sections: a 90 turn and a cooler/regenerator/heater test section. CSU has created computational fluid dynamics models of both these test sections and has been making comparisons with the data, then improving their models to improve the agreement with the test data. CSU has also been using data available in the literature for code validation. UMN is now preparing to begin fabrication of a new 180 turn test section that will be more representative of certain portions of the Stirling engine geometry. Simulations to almost periodic steady state with the two-dimensional CSUmod model indicate that, to reach periodic steady state on a single 2-GHz desktop computer, 75 to 100 complete simulation cycles would be required and between 1 and 2 months of computer time. Therefore, Glenn has purchased the first 8 computers, of a 64-computer cluster, to be run in parallel to accelerate the simulation. On the basis of CFD Research Corp.'s experience with running the parallelized version of CFD-ACE on their clusters, we estimate that the complete 64-computer cluster will reduce simulation computing time by a factor of about 40. Plans are to continue development of these multidimensional Stirling codes and to use them to study the fluid-flow and heat-transfer phenomena that occur inside Stirling convertors. This is expected to lead to improved thermodynamic loss understanding, onedimensional design and performance codes, and engine performance.

Tew, Roy C.↗

Initial Development of A Digital Twin Model for an Electrified Aircraft Propulsion Emulation Rig

In support of aviation fuel burn and emission reduction goals, NASA is pursing high-payoff research investments that promise to transform aviation. This includes investments in Electrified Aircraft Propulsion (EAP), which relies on the generation, storage, transmission, and use of electrical power for producing thrust and optimizing propulsion system efficiency. Multiple technology challenges must be addressed to unlock the full potential of EAP. This includes advances in propulsion controls, which will be vital for ensuring coordinated efficient operation of the complex integrated subsystems that comprise EAP architectures. To support EAP controls research, the NASA Glenn Research Center has developed the Hybrid Propulsion Emulation Rig (HyPER). The HyPER laboratory hardware includes shaft-mounted electric machines, power converters, power supplies, power distribution cables, and an energy storage device that can be reconfigured to represent a variety of EAP architectures. It also includes an integrated real-time computer system that hosts developed EAP control software and turbomachinery simulations. This enables the electrical system and rotating shafts of EAP designs to be implemented in actual hardware and integrated with turbomachinery simulations and system-level EAP control logic implemented in software. In this form, the HyPER laboratory provides a partially simulated, partially hardware-in-the-loop test environment enabling the initial development and evaluation of EAP control technology. A prerequisite for the development of EAP control designs is the availability of a system model that accurately reflects the operation of the electrical system hardware. To support this need, a digital twin model of the HyPER electrical system hardware is under development. This model is being coded in the MATLAB Simulink environment and uses the NASA-developed Electrical Modeling and Thermal Analysis Toolbox (EMTAT) to construct a digital twin framework. EMTAT contains generic electrical component building blocks that are simulated at turbomachinery timescales. Associated inputs and outputs allow the blocks to be combined to model complete electrical systems. The EMTAT blocks also contain adjustable internal maps and parameters that can be set to reflect the operation of a specific electrical component. For the HyPER digital twin, the settings of these EMTAT block internal maps and parameters is determined through machine learning approaches applied to characterization run data collected from the laboratory. During characterization runs the laboratory electrical system hardware is subjected to a full range of torque, speed, and power settings. Acquired data is then used to estimate EMTAT block parameters using a variety of machine learning techniques. The resulting digital twin model is found to match the operation of actual HyPER hardware with an accuracy suitable for control development purposes. It also holds promise for other applications including modeling the performance of HyPER laboratory reconfigurations and model-based anomaly detection. Planned follow-on work to automate post-processing of acquired laboratory data to update the HyPER digital twin model will also be presented and discussed.

Electrified Aircraft Propulsion↗

TaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-vanadium (Tanu-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the element V. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗