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Directed Acyclic Graphs: A Tool for Understanding the NASA Human Spaceflight System Risks - Human System Risk Board

For over a decade, the National Aeronautics and Space Administration (NASA) has tracked and configuration-managed approximately 30 risks to astronaut health and performance that occur before, during and after spaceflight. The Human System Risk Board (HSRB), a Health and Medical Technical Authority (HMTA) Board at NASA Johnson Space Center, is the entity responsible for identifying, assessing, analyzing, and monitoring the official understanding of the risk or risk posture for each of the Human System Risks and determining – based on evaluation of the available evidence – when that risk posture changes. The ultimate purpose of tracking and researching these risks is to find ways to reduce the risk that astronaut crews face during spaceflight. Historically, research, development and operations relevant to one risk have been conducted in isolation from other risks; these individual risk ‘silos’ enabled initial characterization of each specific risk. In spaceflight however, the impact of exposure to risk for astronaut crews is cumulative, and not independent of exposures or other risks, as all the adverse effects of the spaceflight environment begin at launch, continue throughout the duration of the mission and in some cases across the lifetime of the crews. In January of 2020, the HSRB at NASA embarked on a pilot project designed to assess the potential value of causal diagramming as a tool to facilitate understanding of these cumulative and interdependent effects as applied within Human System Risk management. This process uses directed acyclic graphs as a means of formalizing a shared mental model of the causal flow of risk among Risk Board stakeholders. Initially this model was to improve communication among those stakeholders, but the potential value exceeds communication alone. The causal diagrams are formulated as directed acyclic graphs (DAGs) to function as a type of knowledge graph for reference for the board and its stakeholders. This document is a sister document to NASA/TM 20220006812 Directed Acyclic Graph Guidance Documentation (1). In that document, the basic guidance for creating and standardizing directed acyclic graphs as tools for cross-risk analysis is provided. This document contains the initial configuration managed DAGs that were created as a result of applying those principles. These initial versions were accepted by the HSRB in January of 2022. Each of the Human System Risks are represented by a DAG that has been reviewed by the larger Human Health and Performance community at NASA including life scientists, physical scientists, physicians, nurses, pharmacists, exercise specialists and more. These results show the starting point for Human System Risk DAGs as shared mental models and communication aids across the boundaries of the various expertise needed to understand and mitigate the human risks in spaceflight. Because they are a starting point, each of these DAGs can be expected to change over time as new or refined evidence becomes available. The process for updating these DAGs can be found in the JSC-66705 Human System Risk Management Plan (2) that is publicly available on the NASA Technical Reports Server.

Erik L. Antonsen↗

Joint Development of SAS4A Code in Application to Oxide-fueled LFR Severe Accident Analysis

The scope of this project was to pursue specific SAS4A liquid-metal cooled reactor (LMR) safety analysis software extensions to simulate postulated accidents with fuel failures for oxide-fueled Lead-cooled Fast Reactors (LFRs). Since most U.S. LMR experience is on sodium-cooled fast reactor options based on past testing and operation experience with EBR-II and FFTF, the DOE’s legacy fast reactor safety analysis capabilities were focused on metal-fueled pool-type concepts with sodium coolant. In recent years, Westinghouse Electric Company (WEC) has decided to pursue an LFR design as one of their next generation nuclear technology options because of its favorable safety and economics attributes. Oxide fuel is considered among other fuel options due to previous WEC experience with this fuel form. Development of this new technology requires the availability of adequately accurate computational tools, some of which can be adapted from versions of similar software used for analysis of other LMRs. Although Argonne National Laboratory’s (ANL) SAS4A/SASSYS-1 safety analysis software suite (shortened as SAS4A code hereafter for brevity) has the basic capabilities to model LFR system designs, the SAS4A code modules used in the analysis of accidents with fuel/cladding failures lack appropriate models for the unique phenomena that govern as-irradiated oxide-fuel damage mechanisms in lead coolant. Therefore, the objective of this project was to extend the capabilities of SAS4A with mechanistic oxide-fuel failure models in lead coolant for margin to failure assessments, analysis of failure modes, location and timing of failures under different accident scenarios consistent with the whole-plant dynamic response including the reactivity feedback, and assessment of the potential for fuel damage propagation due to potential fission gas jet and fuel-fragment/molten fuel impingement to neighboring fuel pins in an assembly. This report provides mainly a summary of Argonne’s technical contributions in the joint project, but the reports and publications by the Participant team are included as references at the end of the report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Validation of energetic particle transport models for time-dependent integrated simulations of burning plasmas (Final ST Report)

The major goal of this project is to deliver a suite of validated energetic particle (EP) modeling tools for time-dependent integrated tokamak simulations (with the code TRANSP) that can be used for modeling plasma discharges featuring a substantial EP content, such as burning plasmas. During FY20, issues were resolved with an energetic particle transport model called TGLF-EP, with improvements made to the TGLF-EP workflow, generation of input files, and interpretation of runs on the NERSC supercomputing cluster. The recipient also gave input on simulations with the code TRANSP to reproduce the reference JET discharge, and assessed the accuracy and uncertainties of the simulated B field, current evolution, thermal plasma profiles, stored energy, etc. Input was also given on interpretation of fast-ion instability calculations and recommendations for modifications to JET afterglow discharge for the upcoming DT campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparing NASA and ESA Cost Estimating Methods for Human Missions to Mars

To compare working methodologies between the cost engineering functions in NASA Marshall Space Flight Center (MSFC) and ESA European Space Research and Technology Centre (ESTEC), as well as to set-up cost engineering capabilities for future manned Mars projects and other studies which involve similar subsystem technologies in MSFC and ESTEC, a demonstration cost estimate exercise was organized. This exercise was a direct way of enhancing not only cooperation between agencies but also both agencies commitment to credible cost analyses. Cost engineers in MSFC and ESTEC independently prepared life-cycle cost estimates for a reference human Mars project and subsequently compared the results and estimate methods in detail. As a non-sensitive, public domain reference case for human Mars projects, the Mars Direct concept was chosen. In this paper the results of the exercise are shown; the differences and similarities in estimate methodologies, philosophies, and databases between MSFC and ESTEC, as well as the estimate results for the Mars Direct concept. The most significant differences are explained and possible estimate improvements identified. In addition, the Mars Direct plan and the extensive cost breakdown structure jointly set-up by MSFC and ESTEC for this concept are presented. It was found that NASA applied estimate models mainly based on historic Apollo and Space Shuttle cost data, taking into account the changes in technology since then. ESA used models mostly based on European satellite and launcher cost data, taking into account the higher equipment and testing standards for human space flight. Most of NASA's and ESA s estimates for the Mars Direct case are comparable, but there are some important, consistent differences in the estimates for: 1) Large Structures and Thermal Control subsystems; 2) System Level Management, Engineering, Product Assurance and Assembly, Integration and Test/Verification activities; 3) Mission Control; 4) Space Agency Program Level activities.

Hunt, Charles D.↗

jasonSWIR Calibration of Spectralon Reflectance Factor

Satellite instruments operating in the reflective solar wavelength region require accurate and precise determination of the Bidirectional Reflectance Factor (BRF) of laboratory-based diffusers used in their pre-flight and on-orbit radiometric calibrations. BRF measurements are required throughout the reflected-solar spectrum from the ultraviolet through the shortwave infrared. Spectralon diffusers are commonly used as a reflectance standard for bidirectional and hemispherical geometries. The Diffuser Calibration Laboratory (DCaL) at NASA's Goddard Space Flight Center is a secondary calibration facility with reflectance measurements traceable to those made by the Spectral Tri-function Automated Reference Reflectometer (STARR) facility at the National Institute of Standards and Technology (NIST). For more than two decades, the DCaL has provided numerous NASA projects with BRF data in the ultraviolet (UV), visible (VIS) and the Near infraRed (NIR) spectral regions. Presented in this paper are measurements of BRF from 1475nm to 1625nm obtained using an indium gallium arsenide detector and a tunable coherent light source. The sample was a 2 inch diameter, 99% white Spectralon target. The BRF results are discussed and compared to empirically generated data from a model based on NIST certified values of 6deg directional/hemispherical spectral reflectance factors from 900nm to 2500nm. Employing a new NIST capability for measuring bidirectional reflectance using a cooled, extended InGaAs detector, BRF calibration measurements of the same sample were also made using NIST's STARR from 1475nm to 1625nm at an incident angle of 0deg and at viewing angles of 40deg, 45deg, and 50deg. The total combined uncertainty for BRF in this ShortWave Infrared (SWIR) range is less than 1%. This measurement capability will evolve into a BRF calibration service in SWIR region in support of NASA remote sensing missions. Keywords: BRF, BRDF, Calibration, Spectralon, Reflectance, Remote Sensing.

Georgiev, Georgi T.↗

Bridging the Technology Readiness "Valley of Death" Utilizing Nanosats

Incorporating new technology is a hallmark of space missions. Missions demand ever-improving tools and techniques to allow them to meet the mission science requirements. In Earth Science, these technologies are normally expressed in new instrument capabilities that can enable new measurement concepts, extended capabilities of existing measurement techniques, or totally new detection capabilities, and also, information systems technologies that can enhance data analysis or enable new data analyses to advance modeling and prediction capabilities. Incorporating new technologies has never been easy. There is a large development step beyond demonstration in a laboratory or on an airborne platform to the eventual space environment that is sometimes referred to as the "technology valley of death." Studies have shown that non-validated technology is a primary cause of NASA and DoD mission delays and cost overruns. With the demise of the New Millennium Program within NASA, opportunities for demonstrating technologies in space have been rare. Many technologies are suitable for a flight project after only ground testing. However, some require validation in a relevant or a space flight environment, which cannot be fully tested on the ground or in airborne systems. NASA's Earth Science Technology Program has initiated a nimble program to provide a fairly rapid turn-around of space validated technologies, and thereby reducing future mission risk in incorporating new technologies. The program, called In-Space Validation of Earth Science Technology (InVEST), now has five tasks in development. Each are 3U CubeSats and they are targeted for launch opportunities in the 2016 time period. Prior to formalizing an InVEST program, the technology program office was asked to demonstrate how the program would work and what sort of technologies could benefit from space validation. Three projects were developed and launched, and have demonstrated the technologies that they set out to validate. This paper will provide a brief status of the pre-InVEST CubeSats, and discuss the development and status of the InVEST program. Figure

Earth Science↗

Precision Landing Navigation Performance of Human-Scale Lunar and Mars Landers

To meet the unique challenges of crewed Lunar and Mars precision landings, NASA’s Safe and Precise Landing Integrated Capabilities Evolution project has worked to advance autonomous spacecraft navigation by increasing the technology readiness level of key deorbit, entry, descent, and landing systems, including navigation sensors. Different sensors and their effects on overall system performance are evaluated using six-degree-of-freedom simulations with physics-based engineering models that capture the relevant vehicle systems and environmental effects. Building on an existing simulation framework, this work demonstrates how improved modeling fidelity enables rapid and detailed assessment of various navigation sensors on human-scale Lunar and Mars landing vehicles using NASA reference architectures.

navigation↗

Experimental investigation of the subsonic high-altitude operation of the NASA Lewis 10- by 10-foot supersonic wind tunnel

An experimental investigation was conducted in the NASA Lewis 10- by 10-Foot Supersonic Wind Tunnel during subsonic tunnel operation in the aerodynamic cycle to determine the test section flow characteristics near the Advanced Turboprop Project propeller model plane of rotation. The investigation used an eight-probe pitot static flow survey rake to measure total and static pressures at two locations in the wind tunnel: the test section and the bellmouth section (upstream of the two-dimensional flexible-wall nozzle). A cone angularity probe was used to measure any flow angularity in the test section. The evaluation was conducted at tunnel Mach numbers from 0.10 to 0.35 and at three operating altitudes from 2,000 to 50,000 ft. which correspond to tunnel reference total pressures from 1960 to 245 psfa, respectively. The results of this experimental investigation indicate a total-pressure loss area in the center of the test section and a static-pressure gradient from the test section centerline to the wall. These total and static pressure differences were observed at all tunnel operating altitudes and diminished at lower tunnel velocities. The total-pressure loss area was also found in the bellmouth section, which indicates that the loss mechanism is not the tunnel flexible-wall nozzle. The flow in the test section is essentially axial since very small flow angles were measured. The results also indicate that a correction to the tunnel total and static pressures must be applied in order to determine accurate freestream conditions at the test section centerline.

Hughes, Christopher E.↗

NOAA AVHRR Land Surface Albedo Algorithm Development

The primary objective of this research is to develop a surface albedo model for the National Oceanic and Atmospheric Administration (NOAA) Advanced Very High Resolution Radiometer (AVHRR). The primary test site is the Konza prairie, Kansas (U.S.A.), used by the International Satellite Land Surface Climatology Project (ISLSCP) in the First ISLSCP Field Experiment (FIFE). In this research, high spectral resolution field spectrometer data was analyzed to simulate AVHRR wavebands and to derive surface albedos. Development of a surface albedo algorithm was completed by analysing a combination of satellite, field spectrometer, and ancillary data. Estimated albedos from the field spectrometer data were compared to reference albedos derived using pyranometer data. Variations from surface anisotropy of reflected solar radiation were found to be the most significant albedo-related error. Additional error or sensitivity came from estimation of a shortwave mid-IR reflectance (1.3-4.0 micro-m) using the AVHRR red and near-IR bands. Errors caused by the use of AVHRR spectral reflectance to estimate both a total visible (0.4-0.7 micro-m) and near-IR (0.7-1.3 micro-m) reflectance were small. The solar spectral integration, using the derived ultraviolet, visible, near-IR and SW mid-IR reflectivities, was not sensitive to many clear-sky changes in atmospheric properties and illumination conditions.

Toll, D. L.↗

Capabilities of the Natural Environments Branch at NASA's Marshall Space Flight Center

The Natural Environment Branch at NASA s Marshall Space Flight Center (MSFC) has the responsibility to provide engineering support to programs and projects in natural environments. The Natural Environments Branch (EV13) is responsible for natural environments definitions, modelling, database development and effects assessments. EV13 personnel develop requirements for flight projects and provide operational support for space and launch vehicle systems. To accomplish these responsibilities, Branch . personnel have developed modelling and analytical tools which include planetary atmospheres, meteoroids, ionizing radiation, plasmas and ionospheres, magnetic and gravitational fields, spacecraft charging modelling, and radiation effects on electronic parts. NASA s Meteoroid Environment Office is operated within the EV13 and provides meteoroid engineering models and shower forecasts to spacecraft designers and operators. This paper will describe the capabilities within the Natural Environments Effects Branch including; examples of natural environment definitions, radiation transport, output from the Global Reference Atmosphere Models for Earth, Venus, Mars, Titan, and Neptune), recent NASCAP 2K results from solar sail modelling, and meteor stream models

Edwards, David L.↗

Enhancing the ISIS-I Topside Digital Ionogram Database

Selected original analog telemetry tapes from three of the topside-sounder satellites of theInternational Satellites for Ionospheric Studies (ISIS) program, namely Alouette 2, ISIS I, and ISIS II, wereused in an earlier project to produce more than ½ million digital topside ionograms; the resulting digitaltopside ionograms from ISIS II were used to produce more than 86,000 globally distributed vertical topsideionospheric electron density profiles Ne(h) that cover a time span of more than a solar cycle. These Ne(h) wereproduced using the Topside Ionogram Scaler with True height algorithm auto-scaling software. Beforeattempting to automatically process Alouette-2 or ISIS-I ionograms, a data-enhancement project wasinitiated so as to increase the number of ionograms suitable for manual scaling and to increase theauto-processing success rate. These enhancements were mainly to correct problems that often occurredduring the analog-to-digital conversion of the original telemetry tapes. Here we illustrate the improvementsmade to the ISIS-I digital topside ionograms and compare Ne values at the satellite altitude and Ne(h)profiles, based on the manual scaling of selected ionograms, to both the auto-scaled values and thepredictions of the International Reference Ionosphere 2016 model. The results indicate the need to improvethe available auto-processing software for the new ISIS-I digital ionograms and that International ReferenceIonosphere 2016 predicts midlatitude winter topside Ne values that are too high in the late morning andat noon but too low in the early morning.

Benson, Robert F.↗

A Model-Based Framework for NASA Science Mission Formulation

This paper details an effort to implement NASA systems engineering standards and practices using a Digital System Model (DSM), which we also refer to as the system architecture model (SAM). Creating a SAM at the beginning of a design effort helps systems engineer identify errors, inconsistencies, and miscommunications as early as possible. Such issues can then be resolved before it becomes costly and requires significant rework to do so. A pre-formulation SAM also enables advanced trade studies at the earliest stage of concept development. This results in “win-wins” where architecture changes can reduce cost without decreasing effectiveness, or increase effectiveness without increasing cost. SAMs also streamline the creation of project documentation and facilitate superior dialogue between science, engineering, and management stakeholders. Common artifacts such as Master Equipment Lists (MELs), Science Traceability Matrices (STMs), and Mission Traceability Matrices (MTMs), can be automatically maintained through requirements and structural models in the SAM. Key performance parameters (and changes to them) can be tied to simulations in the SAM, allowing far more rapid and extensive trade space exploration. As will be shown in this work, these advantages have been realized for the first time in an actual NASA Goddard Space Flight Center (GSFC) pre-phase A and phase A concept study. Modelbased design tools have been developed in a general, modular manner to maximize reuse on future programs. Focus is placed on structural and requirements architecture modeling. Data is ingested into the SAM from existing discipline model outputs (e.g. MS Excel spreadsheets) and used to update a SysML structural model. A mission requirements model is created within the SAM, containing mission specific as well as standard GSFC mission requirements. With the linked requirements model and structural model, automated compliance checking will be performed as mission parameters evolve without the need for discipline engineers to work directly with the SAM in SysML.

MBSE↗

Beyond Widgets: Validated Systems Energy Savings and Utility Custom Incentive Program Systems Trends

Energy efficiency upgrades to buildings to date through avenues such as utility incentive programs have been largely limited to component-based products (e.g., lamps, RTUs). While some utilities do provide ‘custom’ incentive programs with whole building and system level technical assistance, these programs require deeper levels of analysis, resulting in higher program costs. This results in custom programs being restricted to utilities with greater resources, and are typically applied mainly to large or energy-intensive facilities, leaving much of the market without cost effective access and incentives for these solutions. In addition, with increasingly stringent energy codes, cost effective component-based solutions that achieve significant savings are dwindling. Integrated building systems (e.g., integrated façade, HVAC and/or lighting solutions) can deliver higher savings (Regnier et al. 2017) that translate into large sector-wide savings if deployed at the scale of these programs. However, systems application poses a number of challenges – energy savings assessments are inherently more complex and are not easily suited to the deemed measure model, and implementation of systems can be more disruptive. This paper presents the outcomes of a project to develop validated utility incentive program packages for three specific integrated building systems, in collaboration with ComEd, a consortium of California Public Owned Utilities (CA POUs) (Northern California Power Agency(NCPA) and the Southern California Public Power Authority(SCPPA)), and Xcel Energy (CO, MN). Previous work described the potential for energy savings of these systems at the individual and market level, early test findings for the task-ambient lighting system, and described the work products to develop utility incentive programs (Regnier et al. 2016). This paper presents validated end use energy savings of all three systems showing energy savings of ~20% for automated shading combined with daylight dimming (does not include light fixture retrofit savings); 30-46% for task-ambient lighting systems combined with plug load occupancy controls, depending on technology package and office building size (no daylight dimming impacts); and ~94% in the south-façade daylit zone for workstation specific lighting systems with daylight dimming (including lighting retrofit and task tuning). Using a U.S. Department of Energy (DOE) reference building model (DOE 2018), this translates to whole building savings of 2-5% (large-medium commercial), 12-23% (large-small commercial), and 13-15% (medium-large commercial) for these systems respectively. Early findings from the utilities in deploying these systems through their incentive programs indicate that deployment methods such as direct install programs might be best suited for these integrated systems. Further, early findings from a scoping study across custom utility programs and federal retrofit programs indicate that component level retrofits are still prevalent even in these programs, pointing towards an opportunity for deeper energy savings deployment. High performance retrofit case studies demonstrate that deeper energy savings is possible through integrated approaches. Market stakeholder interviews indicate however that there is generally a low level of awareness of the potential for energy savings of these three integrated systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Spacecraft Modeling, Attitude Determination, and Control: Quaternion-Based Approach

Spacecraft attitude determination and control is an important part of a spacecraft to achieve its designed mission. As of today, many spacecrafts have been successfully launched, and most of them have performed well as they were designed. Many research papers have been published to address the attitude determination and control design problems. Several text books are available for students to learn the technology and for engineers to use as references. The most popular spacecraft models for attitude determination algorithms and control design methods are the Euler angle models and the quaternion models . The Euler angle models have been proved very efficient as the linearized models are controllable, and all standard linear control system design methods are directly applicable. The drawbacks related to the Euler angle methods are (a) the designs based on linearized models may not globally stabilize the original nonlinear spacecraft, i.e., the design may not work when the attitude of the spacecraft is far away from the point where the linearization is performed; (b) the models depend on the rotational sequences, this can be error prone if several teams work on the same project and they use different rotational sequences; (c) for any rotational sequence, there is a singular point where the model is not applicable; and (d) since most attitude determination methods use quaternion to represent the spacecraft attitude, there is a need to transform quaternion into Euler angles. On the other hand, for quaternion models, people have found controllers that can globally stabilize nonlinear spacecraft systems; the models do not depend on rotational sequences and they have no singular point; and the quaternion is provided by attitude determination system and ready to use. The main problem with the quaternion model based control system design is that the linearized quaternion model is not controllable. Therefore, most published design methods heavily rely on Lyapunov functions for the nonlinear spacecraft system. But there is no systematic way to obtain a desired Lyapunov functions. Moreover, the Lyapunov function based designs focus on the closed-loop system stability but pay little attention to the closed-loop system performance. In a series of papers, the author proposed some reduced quaternion models which lead to some controllable linearized spacecraft models. Therefore, all standard linear system theory can be directly applied to analyze and design the spacecraft control systems. We showed that, in some cases, the designed control system is not only optimal for the linearized system, but also globally stabilize the original nonlinear system . Clearly, the reduced quaternion models do not depend on rotational sequences. Due to the special structure of the linearized spacecraft model, some most important design methods, such as LQR design and robust pole assignment design are very simple, enjoy the analytical solutions for some problems, have direct connection to the performance measures, such as settling time, rising time , and percentage of overshoot . All these features are attractive for high quality control system designs. The idea mentioned above is then extended to more spacecraft control problems using specific actuators such as magnetic torque bars and control momentum gyroscopes. These types of actuators may not provide exactly desired torques. Most existing methods use different conversions to get approximate solutions, meaning that these actuators may generate a torque close to but not equal to the desired one. Using the reduced quaternion models that incorporate the actuators into the system model, the control inputs are not torques but the operational parameters. The main benefit of this idea is that the control actions are not approximate but accurate. As all actuators have their operational limit, design with input constraints are also considered in this book by using recently developed interior-point optimization techniques. This book grows up from my research on the spacecraft attitude determination and control design methods in more than a decade which is focused on using reduced quaternion models because of their merits stated above. The book provides all necessary background materials on orbital dynamics, rotations and quaternion, frequently used reference frames, transformations between reference frames, space environment and disturbance torques, ephemeris astronomical vector calculations and measurement instruments, spacecraft control actuators and their models, so that the readers will get a global picture and can apply all these information into the spacecraft system modeling, attitude determination, and spacecraft control system designs, which is the main purpose of this book. This book is different from existing books in that we focus on quaternion based spacecraft control system designs and we consider only attitude control system design related problems, from spacecraft modeling, to attitude determination and estimation, to control system design method selection, to control algorithm development, and to the simulation of the control system designs. Moreover, this book addresses different attitude control tasks in the spacecraft life cycle, including spacecraft maneuver, orbit raising, attitude control, and rendezvous. Finally, this book emphasizes the state space design methods rather than the classical frequency design methods.

Attitude determination and control↗

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Abstract With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs) for electronic, optoelectronic, and energy storage applications, we present a dataset of predicted electronic structure properties for thousands of MOFs carried out using multiple density functional approximations. Compared to more accurate hybrid functionals, we find that the widely used PBE generalized gradient approximation (GGA) functional severely underpredicts MOF band gaps in a largely systematic manner for semi-conductors and insulators without magnetic character. However, an even larger and less predictable disparity in the band gap prediction is present for MOFs with open-shell 3 d transition metal cations. With regards to partial atomic charges, we find that different density functional approximations predict similar charges overall, although hybrid functionals tend to shift electron density away from the metal centers and onto the ligand environments compared to the GGA point of reference. Much more significant differences in partial atomic charges are observed when comparing different charge partitioning schemes. We conclude by using the dataset of computed MOF properties to train machine-learning models that can rapidly predict MOF band gaps for all four density functional approximations considered in this work, paving the way for future high-throughput screening studies. To encourage exploration and reuse of the theoretical calculations presented in this work, the curated data is made publicly available via an interactive and user-friendly web application on the Materials Project.

36 MATERIALS SCIENCE↗

MELCOR Accident Progression and Source Term Demonstration Calculations for a Heat Pipe Reactor

MELCOR is an integrated thermal hydraulics, accident progression, and source term code for reactor safety analysis that has been developed at Sandia National Laboratories for the United States Nuclear Regulatory Commission (NRC) since the early 1980s. Though MELCOR originated as a light water reactor (LWR) code, development and modernization efforts have expanded its application scope to includ e non-LWR reactor concepts. Current MELCOR development efforts include providing the NRC with the analytical capabilities to support regulatory readiness for licensing non-LWR techno logies under Strategy 2 of the NRC?s near- term Implementation Action Plans. Beginning with the Next Generation Nuclear Project (NGNP), MELCOR has undergone a range of enha ncements to provide analytical capabilities for modeling the spectrum of advanced non-LWR concepts. This report describes the generic plant model developed to demonstrate MELCOR capabilities to perform heat pipe reactor (HPR) safety evaluations. The generic plant mode l is based on a publicly-available Los Alamos National Laboratory (LANL) Megapower design as modified in the Idaho National Laboratory (INL) Design A description. For plant aspects (e.g., reactor building size and leak rate) that are not described in the LANL and INL references , the analysts made assumptions needed to construct a MELCOR full-plant model. The HP R uses high assay, low-enrichment uranium (HALEU) fuel with steel cladding that uses heat pipes to transfer heat to a secondary Brayton air cycle. The core region is surrounded by a stainless-steel shroud, alumina reflector, core barrel and boron carbide neutron shield. The reactor is secured inside a below-grade cavity, with the operating floor located above the cavity. Example calculations are performed to show the plant response and MELCOR capabilities to characterize a range of accident conditions. The accidents selected for evaluation consider a range of degraded and failed modes of operation for key safety functions providing re activity control, the primary and secondary system heat removal, and the effectiveness of th e confinement natural circulation flow into the reactor cavity (i.e., a flow blockage).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DCMIP2016: the splitting supercell test case

Abstract. This paper describes the splitting supercell idealized test case used in the 2016 Dynamical Core Model Intercomparison Project (DCMIP2016). These storms are useful test beds for global atmospheric models because the horizontal scale of convective plumes is O(1 km), emphasizing non-hydrostatic dynamics. The test case simulates a supercell on a reduced-radius sphere with nominal resolutions ranging from 4 to 0.5 km and is based on the work of Klemp et al. (2015). Models are initialized with an atmospheric environment conducive to supercell formation and forced with a small thermal perturbation. A simplified Kessler microphysics scheme is coupled to the dynamical core to represent moist processes. Reference solutions for DCMIP2016 models are presented. Storm evolution is broadly similar between models, although differences in the final solution exist. These differences are hypothesized to result from different numerical discretizations, physics–dynamics coupling, and numerical diffusion. Intramodel solutions generally converge as models approach 0.5 km resolution, although exploratory simulations at 0.25 km imply some dynamical cores require more refinement to fully converge. These results can be used as a reference for future dynamical core evaluation, particularly with the development of non-hydrostatic global models intended to be used in convective-permitting regimes.

Zarzycki, Colin M.↗

The interpretation of crustal dynamics data in terms of plate interactions and active tectonics of the Anatolian Plate and surrounding regions in the Middle East

The long-term objective of this project is to interpret NASA's Crustal Dynamics measurements (SLR) in the Eastern Mediterranean region in terms of relative plate movements and intraplate deformation. The approach is to combine realistic modeling studies with analysis of available geophysical and geological observations to provide a framework for interpreting NASA's measurements. This semi-annual report concentrates on recent results regarding the tectonics of Anatolia and surrounding regions from ground based observations. Also reported on briefly is progress in the use of the Global Positioning System to densify SLR observations in the Eastern Mediterranean. Reference is made to the previous annual report for a discussion of modeling results.

Toksoz, M. Nafi↗