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DOE OSTI2026

Evaluation of RMI Ejecta Sourcing from Reconstructed Interfaces in 2D FLAG Flyer-Plate Simulations

This study investigates the performance of RMI ejecta sourcing from a reconstructed interface in two-dimensional FLAG ejecta flyer-plate simulations. Enabling the RMI ejecta model to operate on reconstructed interfaces has been a longstanding challenge in FLAG, limiting its applicability to experiments in which interface reconstruction is not required. Addressing this limitation is therefore an important step toward expanding the model’s predictive capability. The first phase of this effort focused on identifying a flyer-plate/target configuration that produces large ejecta clouds from two distinct shocks using the standard RMI ejecta model. A series of simulations examined the effects of flyer composition, layer thickness, and mesh resolution on shock structure and ejecta formation. VISAR traces were used to evaluate shock timing and identify configurations that produced a clear double-shock response. A copper middle-layer flyer with a doubled tin layer yielded the most favorable shock characteristics and was selected as the baseline configuration. After confirming this configuration performed as expected when running a reference FLAG version, it became the basis for three simulations: (1) a standard two-dimensional ejecta flyer-plate calculation using a reference FLAG version, (2) the same calculation with the reconstructed interface option enabled, and (3) a calculation employing ALE strategies to force the ejecta model to operate on the reconstructed interface. While the baseline simulation produced the expected ejecta response, the reconstructed interface approach did not result in measurable ejecta, indicating that this capability remains under development. These results highlight both the progress made and the remaining challenges in extending the RMI ejecta model to reconstructed interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Assessment of the Griffin Reactor Multiphysics Application Using the Empire Micro Reactor Design Concept

In late 2019, INL and ANL agreed to jointly develop the reactor physics code named Griffin based on the integration of the two code suites, MAMMOTH/Rattlesnake (INL) and MC2 - 3/PROTEUS (ANL). Griffin is being developed based on the MOOSE framework and MOOSE quality assurance procedures. This decision was made to be able to allow DOE-NE to efficiently invest funding to this area and to provide effective and timely support for existing and potential users; the latter includes industry and government organizations who are developing various types of advanced reactors in the near and long term. Since MAMMOTH/Rattlesnake has been developed based on the MOOSE framework, the INL/ANL Griffin development team agreed to build Griffin beginning with a merger of MAMMOTH and Rattlesnake into a single code and moving forward by implementing capabilities from the PROTEUS suite into Griffin. Moving forward, both ANL and INL efforts are equally invested in the Griffin project, with management support, to provide an advanced reactor multiphysics tool to assist in reactor design, optimization, and safety analysis. Much work remains in moving Griffin forward to migrate PROTEUS capabilities and to optimize performance to meet user needs. The main objective of this work is to assess the current status of Griffin capabilities in terms of performance and accuracy, to determine priorities for PROTEUS migration, and to identify capabilities and features to improve for supporting the code integration effort. For this assessment, the Empire micro reactor problem that was developed in the ARPA-E MEITNER program was selected as an advance reactor concept of interest to the technical community. The Empire reactor problem was expanded from its original incomplete specification to be a small heat-pipe-cooled micro reactor core with ~113 cm radius and 70 cm in height, composed of 18 fuel assemblies, 12 control drums, and beryllium radial and axial reflectors. In the current model, using 5 cm axial reflectors specified in the original Empire assembly model, more than 10% of neutrons leak axially and through the empty center safety hole, as well as through heat pipe channels in fuel assembly elements that extend through the top reflector region. Several calculation models of the core were defined for systematic assessment, including 2-D and 3-D fuel assemblies and whole cores with cylindrical boundaries. Cross sections were generated using Serpent 2, and meshes were produced using the Argonne mesh tool or the INL neutronics meshing tools combined with CUBIT. Cross sections and meshes were converted to the ISOXML and Exodus formats, respectively, so that Griffin and PROTEUS could use consistent data for solving the reactor problems. With the prepared cross sections and meshes, PROTEUS was run first to ensure that all input data were correctly generated and input options in terms of angle, mesh, and energy group were accurately determined. Comparisons against Serpent 2 solutions were made in terms of eigenvalue and pin power. The same calculations and comparisons were then conducted using Griffin. For the fuel assembly and whole core problems, the PROTEUS eigenvalues agreed well with reference Serpent 2 solutions within 100 and 30 pcm, respectively, and pin power differences relative to Serpent 2 were overall less than 2.2% and RMS 0.8% for the whole core models. This indicated that all input data were properly prepared. Using the same data, Griffin was run selecting the SAAF-CFEM SN solver with Legendre-Gaussian quadrature and NDA and DSA for acceleration. It was found that the SAAF-CFEM solver of Griffin required finer meshes to achieve eigenvalue and pin power solutions in good agreement with Serpent 2, consequently requiring more memory requirement and longer computation time. On the other hand, the SPH-Diffusion 2-D core calculations performed using Griffin were able to recover the exact eigenvalue from the reference Serpent 2 solutions, resulting in a pin-power distribution with an RMS of 0.6% and maximum absolute difference of less than 1.4%. The runtimes for SPH-Diffusion for the 2-D core were less than 3 minutes on 40 cores. During this evolution of this evaluation, many updates were made in Griffin by the Griffin development team of INL (focusing on software updates) and ANL (reviewing and supporting software updates) to complete this assessment. Observations from the code assessment are presented in the conclusion section of this report, followed by a discussion of recommendations for future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2007

Characterizing Diurnal and Seasonal Cycles in Monsoon Systems from TRMM and CEOP Observations

The CEOP Inter-Monsoon Study (CIMS) is one of the two main science drivers of CEOP that aims to (a) provide better understanding of fundamental physical processes in monsoon regions around the world, and (b) demonstrate the synergy and utility of CEOP data in providing a pathway for model physics evaluation and improvement. As the data collection phase for EOP-3 and EOP-4 is being completed, two full annual cycles (2003-2004) of research-quality data sets from satellites, reference sites, and model output location time series (MOLTS) have been processed and made available for data analyses and model validation studies. This article presents preliminary results of a CIMS study aimed at the characterization and intercomparison of all major monsoon systems. The CEOP reference site data proved its value in such exercises by being a powerful tool to cross-validate the TRMM data, and to intercompare with multi-model results in ongoing work. We use 6 years (1998-2003) of pentad CEOP/TRMM data with 2 deg x 2.5 deg. latitude-longitude grid, over the domain of interests to define the monsoon climatological diurnal and annual cycles for the East Asian Monsoon (EAM), the South Asian Monsoon (SAM), the West Africa Monsoon (WAM), the North America/Mexican Monsoon (NAM), the South American Summer Monsoon (SASM) and the Australian Monsoon (AUM). As noted, the TRMM data used in the study were cross-validated using CEOP reference site data, where applicable. Results show that the observed diurnal cycle of rain peaked around late afternoon over monsoon land, and early morning over the oceans. The diurnal cycles in models tend to peak 2-3 hours earlier than observed. The seasonal cycles of the EAM and SAM show the strongest continentality, i.e, strong control by continental processes away from the ITCZ. The WAM, and the AUM shows the less continentality, i.e, strong control by the oceanic ITCZ.

Lau, William K. M.↗

DOE OSTI2022

Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Herein we propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parametrized ansatz circuits representing eigenstates, qOMM implements quantum circuits to represent the objective function in the orbital minimization method and adopts a classical optimizer to minimize the objective function with respect to the parameters in ansatz circuits. The objective function has an orthogonality constraint implicitly embedded, which allows qOMM to apply a different ansatz circuit to each input reference state. We carry out numerical simulations that seek to find excited states of H 2 , LiH, and a toy model consisting of four hydrogen atoms arranged in a square lattice in the STO-3G basis with UCCSD ansatz circuits. Comparing the numerical results with existing excited states methods, qOMM is less prone to getting stuck in local minima and can achieve convergence with more shallow ansatz circuits.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Assessment of Variability of the TEC in the Equatorial Anomaly Region with a Focus over Africa Using Rz and F10.7 as Input Drivers

This paper mainly intends to address the assessment of altitudinal variability of the vertical total electron content (VTEC) extracted from the Global Positioning System (GPS), the new versions of the International Reference Ionosphere Extended to the Plasmasphere (IRI-Plas 2017), and a quick-run ionospheric electron density (NeQuick 2) model in the equatorial anomaly region with a focus over Africa. This is manipulated employing the daily sunspot number (Rz) and 10.7 cm solar radio flux (F10.7) indices as the driver for the models during 2013–2016. The results show that the GPS-derived VTEC values are generally smaller than the modeled VTEC (IRI-Plas 2017 and NeQuick 2 VTEC) values, especially while utilizing the models with the Rz index. The modeled VTEC values are closer to the GPS VTEC values while using the models with the F10.7 index than Rz. The VTEC values obtained while using both models with the F10.7 index tend to increase while traversing from the high to the low solar activity years (especially in the March equinox and December solstice). The top-side ionospheric and plasmaspheric layers contribute the highest and lowest values to the total VTEC. Hence, the signal propagation through the ionosphere is largely affected when the signal crosses the top-side layer. Unlike other layers, due to the limited impact of the EUV on the ionization of neutral particles in the plasmasphere, the VTEC in the plasmaspheric layer (ECpl) shows smooth pattern with similar hourly values. Moreover, the IRI-Plas 2017 model does not effectively respond to the geomagnetic storm time variability of the VTEC with altitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2004

Proposed Plan for Adopting Updated Range Reference Atmospheres

The Terrestrial and Planetary Environments Team at Marshall Space Flight Center (MSFC) proposes to facilitate validation, documentation, and adoption of updated Range Reference Atmospheres (RRAs). This viewgraph presentation describes the plan, focusing on seven tasks: 1) Document data sources; 2) Document analytical models; 3) Document data processing procedures; 4) Compare updates to 1983 versions; 5) Compile written documentation; 6) Obtain approval for final volumes; 7) Publish new RRA datasets/documents.

Keller, Vernon↗

DOE OSTI2017

Lead exposure is related to hypercortisolemic profiles and allostatic load in Brazilian older adults

Lead levels (Pb) have been linked to both hyper- and hypo-reactivity of hypothalamic-pituitary-adrenal axis (HPA) axis to acute stress in animals and humans. Similarly, allostatic load (AL), the ‘wear and tear’ of chronic stress, is associated with inadequate HPA axis activity. We examined whether Pb levels would be associated with altered diurnal cortisol profile, as a primary mediator of AL, during aging. Pb levels were measured from blood samples (BPb) of 126 Brazilian individuals (105 women), between 50 and 82 years old. Six neuroendocrine, metabolic, and anthropometric biomarkers were analyzed and values were transformed into an AL index using clinical reference cut-offs. Salivary samples were collected at home over 2 days at awakening, 30-min after waking, afternoon, and evening periods to determine cortisol levels. A multiple linear regression model showed a positive association between BPb as the independent continuous variable and cortisol awakening response (R{sup 2}=0.128; B=0.791; p=0.005) and overall cortisol concentration (R{sup 2}=0.266; B=0.889; p<0.001) as the outcomes. Repeated measures ANOVA showed that individuals with high BPb levels showed higher cortisol at 30 min after awakening (p=0.003), and in the afternoon (p=0.002) than those with low BPb values. Regarding AL, regression model showed that BPb was positively associated with AL index (R{sup 2}=0.100; B=0.204; p=0.032). Correlation analyzes with individual biomarkers showed that BPb was positively correlated with HDL cholesterol (p=0.02) and negatively correlated with DHEA-S (p=0.049). These findings suggest that Pb exposure, even at levels below the reference blood lead level for adults recommended by the National Institute for Occupational Safety and Health and by the Center for Disease Control and Prevention, may contribute to AL and dysregulated cortisol functioning in older adults. Considering these findings were based on cross-sectional data future research is needed to confirm our exploratory results. - Highlights: • Lead exposure is associated with several negative health outcomes. • Allostatic load (AL), the wear and tear of chronic stress, may be affected by lead exposure. • Lead concentration was associated with high cortisol levels and high allostatic load. • Even at very low levels of exposure, lead was associated with chronic stress mediators.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1979

Digital adaptive controllers for VTOL vehicles. Volume 2: Software documentation

The VTOL approach and landing test (VALT) adaptive software is documented. Two self-adaptive algorithms, one based on an implicit model reference design and the other on an explicit parameter estimation technique were evaluated. The organization of the software, user options, and a nominal set of input data are presented along with a flow chart and program listing of each algorithm.

Hartmann, G. L.↗

NASA NTRS2011

Development of an Open Rotor Cycle Model in NPSS Using a Multi-Design Point Approach

NASA's Environmentally Responsible Aviation Project and Subsonic Fixed Wing Project are focused on developing concepts and technologies which may enable dramatic reductions to the environmental impact of future generation subsonic aircraft (Refs. 1 and 2). The open rotor concept (also referred to as the Unducted Fan or advanced turboprop) may allow the achievement of this objective by reducing engine emissions and fuel consumption. To evaluate its potential impact, an open rotor cycle modeling capability is needed. This paper presents the initial development of an open rotor cycle model in the Numerical Propulsion System Simulation (NPSS) computer program which can then be used to evaluate the potential benefit of this engine. The development of this open rotor model necessitated addressing two modeling needs within NPSS. First, a method for evaluating the performance of counter-rotating propellers was needed. Therefore, a new counter-rotating propeller NPSS component was created. This component uses propeller performance maps developed from historic counter-rotating propeller experiments to determine the thrust delivered and power required. Second, several methods for modeling a counter-rotating power turbine within NPSS were explored. These techniques used several combinations of turbine components within NPSS to provide the necessary power to the propellers. Ultimately, a single turbine component with a conventional turbine map was selected. Using these modeling enhancements, an open rotor cycle model was developed in NPSS using a multi-design point approach. The multi-design point (MDP) approach improves the engine cycle analysis process by making it easier to properly size the engine to meet a variety of thrust targets throughout the flight envelope. A number of design points are considered including an aerodynamic design point, sea-level static, takeoff and top of climb. The development of this MDP model was also enabled by the selection of a simple power management scheme which schedules propeller blade angles with the freestream Mach number. Finally, sample open rotor performance results and areas for further model improvements are presented.

Hendricks, Eric S.↗

DOE OSTI2016

SU-F-J-125: Effects of Couch Position Variability On Dosimetric Accuracy with An MRI-Guided Co-60 Radiation Therapy Machine

Purpose: Magnetic resonance imaging (MRI) guidance in radiation therapy brings real-time imaging and adaptive planning into the treatment vault where it can account for interfraction and intrafraction movement of soft tissue. The only commercially-available MRI-guided radiation therapy device is a three-head 60Co and MRI system with an integrated treatment planning system (TPS). An up to 20% attenuation of the beam by the couch is well modeled in the TPS. However, variations in the patient’s day-to-day position introduce discrepancies in the actual couch position relative its location as modeled in the treatment plan. For this reason, our institution avoids plans with beams that pass through or near the couch edges. This study looks at plans without restriction on beam angles and investigates the effects of couch shift by simulating shifts of the couch relative to the patient, in order to determine whether couch edge avoidance restrictions can be lifted. Methods: A total of 27 plans from 23 patients were investigated. Couch shifts of 1 and 2 cm were introduced in combinations of lateral and vertical direction to simulate variations in patient positioning on the couch giving 16 shifted plans per reference plan. The shift values of 1 and 2 cm were based on shifts recorded in 320 treatment fractions. Results: Measured couch attenuation versus TPS modeled agreed within 2.1%. Planning Target Volume (PTV) D95 changed less than 1% for 1 and 2 cm couch shifts in only the x-direction and less than 3% for all directions. Conclusion: The dosimetry of all plans with shifts up to ±2 cm was within reasonable clinical tolerances. Robustness of a plan to couch shifts can be tested in the TPS. Inclusion of beams traversing the couch edges should be considered if an improvement in plan quality or delivery time can be achieved.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2014

Simulation for Prediction of Entry Article Demise (SPEAD): an Analysis Tool for Spacecraft Safety Analysis and Ascent/Reentry Risk Assessment

For the purpose of performing safety analysis and risk assessment for a probable offnominal suborbital/orbital atmospheric reentry resulting in vehicle breakup, a synthesis of trajectory propagation coupled with thermal analysis and the evaluation of node failure is required to predict the sequence of events, the timeline, and the progressive demise of spacecraft components. To provide this capability, the Simulation for Prediction of Entry Article Demise (SPEAD) analysis tool was developed. This report discusses the capabilities, modeling, and validation of the SPEAD analysis tool. SPEAD is applicable for Earth or Mars, with the option for 3 or 6 degrees-of-freedom (DOF) trajectory propagation. The atmosphere and aerodynamics data are supplied in tables, for linear interpolation of up to 4 independent variables. The gravitation model can include up to 20 zonal harmonic coefficients. The modeling of a single motor is available and can be adapted to multiple motors. For thermal analysis, the aerodynamic radiative and free-molecular/continuum convective heating, black-body radiative cooling, conductive heat transfer between adjacent nodes, and node ablation are modeled. In a 6- DOF simulation, the local convective heating on a node is a function of Mach, angle-ofattack, and sideslip angle, and is dependent on 1) the location of the node in the spacecraft and its orientation to the flow modeled by an exposure factor, and 2) the geometries of the spacecraft and the node modeled by a heating factor and convective area. Node failure is evaluated using criteria based on melting temperature, reference heat load, g-load, or a combination of the above. The failure of a liquid propellant tank is evaluated based on burnout flux from nucleate boiling or excess internal pressure. Following a component failure, updates are made as needed to the spacecraft mass and aerodynamic properties, nodal exposure and heating factors, and nodal convective and conductive areas. This allows the trajectory to be propagated seamlessly in a single run, inclusive of the trajectories of components that have separated from the spacecraft. The node ablation simulates the decreasing mass and convective/reference areas, and variable heating factor. A built-in database provides the thermo-mechanical properties of For the purpose of performing safety analysis and risk assessment for a probable offnominal suborbital/orbital atmospheric reentry resulting in vehicle breakup, a synthesis of trajectory propagation coupled with thermal analysis and the evaluation of node failure is required to predict the sequence of events, the timeline, and the progressive demise of spacecraft components. To provide this capability, the Simulation for Prediction of Entry Article Demise (SPEAD) analysis tool was developed. This report discusses the capabilities, modeling, and validation of the SPEAD analysis tool. SPEAD is applicable for Earth or Mars, with the option for 3 or 6 degrees-of-freedom (DOF) trajectory propagation. The atmosphere and aerodynamics data are supplied in tables, for linear interpolation of up to 4 independent variables. The gravitation model can include up to 20 zonal harmonic coefficients. The modeling of a single motor is available and can be adapted to multiple motors. For thermal analysis, the aerodynamic radiative and free-molecular/continuum convective heating, black-body radiative cooling, conductive heat transfer between adjacent nodes, and node ablation are modeled. In a 6- DOF simulation, the local convective heating on a node is a function of Mach, angle-ofattack, and sideslip angle, and is dependent on 1) the location of the node in the spacecraft and its orientation to the flow modeled by an exposure factor, and 2) the geometries of the spacecraft and the node modeled by a heating factor and convective area. Node failure is evaluated using criteria based on melting temperature, reference heat load, g-load, or a combination of the above. The failure of a liquid propellant tank is evaluated based on burnout flux from nucleate boiling or excess internal pressure. Following a component failure, updates are made as needed to the spacecraft mass and aerodynamic properties, nodal exposure and heating factors, and nodal convective and conductive areas. This allows the trajectory to be propagated seamlessly in a single run, inclusive of the trajectories of components that have separated from the spacecraft. The node ablation simulates the decreasing mass and convective/reference areas, and variable heating factor. A built-in database provides the thermo-mechanical properties of

Ling, Lisa↗

DOE OSTI2017

Construction of ground-state preserving sparse lattice models for predictive materials simulations

First-principles based cluster expansion models are the dominant approach in ab initio thermodynamics of crystalline mixtures enabling the prediction of phase diagrams and novel ground states. However, despite recent advances, the construction of accurate models still requires a careful and time-consuming manual parameter tuning process for ground-state preservation, since this property is not guaranteed by default. In this paper, we present a systematic and mathematically sound method to obtain cluster expansion models that are guaranteed to preserve the ground states of their reference data. The method builds on the recently introduced compressive sensing paradigm for cluster expansion and employs quadratic programming to impose constraints on the model parameters. The robustness of our methodology is illustrated for two lithium transition metal oxides with relevance for Li-ion battery cathodes, i.e., Li 2x Fe 2(1-x) O 2 and Li 2x Ti 2(1-x) O 2 , for which the construction of cluster expansion models with compressive sensing alone has proven to be challenging. We demonstrate that our method not only guarantees ground-state preservation on the set of reference structures used for the model construction, but also show that out-of-sample ground-state preservation up to relatively large supercell size is achievable through a rapidly converging iterative refinement. This method provides a general tool for building robust, compressed and constrained physical models with predictive power.

36 MATERIALS SCIENCE↗

DOE OSTI2018

A Test of the Tropical 200- to 300-hPa Warming Rate in Climate Models

Overall climate sensitivity to CO 2 doubling in a general circulation model results from a complex system of parameterizations in combination with the underlying model structure. We refer to this as the model’s “major hypothesis” and we assume it to be testable. We explain four criteria a valid test should meet: measurability, specificity, independence and uniqueness. We argue that temperature change in the tropical 200-300 hPa layer meets these criteria. Comparing modeled to observed trends over the past 60 years using a persistence-robust variance estimator shows that all models warm more rapidly than observations and in the majority of individual cases the discrepancy is statistically significant. We argue that this provides informative evidence against the major hypothesis in most current climate models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites

Layered halide perovskites have emerged as potential alternatives to three-dimensional (3D) halide perovskites due to their improved stability and larger material phase space, allowing fine tuning of structural, electronic, and optical properties. However, their charge carrier mobilities are significantly smaller than those of 3D halide perovskites, which has a considerable impact on their application in optoelectronic devices. Here, we employ state-of-the-art approaches to unveil the electron-phonon mechanisms responsible for the diminished transport properties of layered halide perovskites. Starting from a prototypical A M X 3 halide perovskite, we model the case of n = 1 and n = 2 layered structures and compare their electronic and transport properties to the 3D reference. The electronic and phononic properties are investigated within density functional theory (DFT) and density functional perturbation theory (DFPT), while transport properties are obtained via the Boltzmann transport equation. The vibrational modes contributing to charge carrier scattering are investigated and associated with polar-phonon scattering mechanisms arising from the long-range Fröhlich coupling and deformation-potential scattering processes. Our investigation reveals that the lower mobilities in layered systems primarily originate from the increased electronic density of states at the vicinity of the band edges, while the electron-phonon coupling strength remains similar. Such an increase is caused by the dimensionality reduction and the break in octahedra connectivity along the stacking direction. Our findings provide a fundamental understanding of the electron-phonon coupling mechanisms in layered perovskites and highlight the intrinsic limitations of the charge carrier transport in these materials. Published by the American Physical Society 2024

Cucco, Bruno (ORCID:0000000331564143)↗

DOE OSTI2021

Predicting Antimicrobial Resistance Using Partial Genome Alignments

Antimicrobial resistance (AMR) is an important global health threat that impacts millions of people worldwide each year. Developing methods that can detect and predict AMR phenotypes can help to mitigate the spread of AMR by informing clinical decision making and appropriate mitigation strategies. Many bioinformatic methods have been developed for predicting AMR phenotypes from whole-genome sequences and AMR genes, but recent studies have indicated that predictions can be made from incomplete genome sequence data. In order to more systematically understand this, we built random forest-based machine learning classifiers for predicting susceptible and resistant phenotypes for Klebsiella pneumoniae (1,640 strains), Mycobacterium tuberculosis (2,497 strains), and Salmonella enterica (1,981 strains). We started by building models from alignments that were based on a reference chromosome for each species. We then subsampled each chromosomal alignment and built models for the resulting subalignments, finding that very small regions, representing approximately 0.1 to 0.2% of the chromosome, are predictive. In K. pneumoniae, M. tuberculosis, and S. enterica, the subalignments are able to predict multiple AMR phenotypes with at least 70% accuracy, even though most do not encode an AMR-related function. We used these models to identify regions of the chromosome with high and low predictive signals. Finally, subalignments that retain high accuracy across larger phylogenetic distances were examined in greater detail, revealing genes and intergenic regions with potential links to AMR, virulence, transport, and survival under stress conditions. IMPORTANCE Antimicrobial resistance causes thousands of deaths annually worldwide. Understanding the regions of the genome that are involved in antimicrobial resistance is important for developing mitigation strategies and preventing transmission. Machine learning models are capable of predicting antimicrobial resistance phenotypes from bacterial genome sequence data by identifying resistance genes, mutations, and other correlated features. They are also capable of implicating regions of the genome that have not been previously characterized as being involved in resistance. In this study, we generated global chromosomal alignments for Klebsiella pneumoniae, Mycobacterium tuberculosis, and Salmonella enterica and systematically searched them for small conserved regions of the genome that enable the prediction of antimicrobial resistance phenotypes. In addition to known antimicrobial resistance genes, this analysis identified genes involved in virulence and transport functions, as well as many genes with no previous implication in antimicrobial resistance.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

AGR-2 safety test predictions using the PARFUME code

This report documents calculations performed to predict failure probability of TRISO-coated fuel particles and diffusion of fission products through these particles during safety tests following the second irradiation test of the Advanced Gas Reactor program (AGR-2). The calculations include the modeling of the AGR-2 irradiation that occurred from June 2010 to October 2013 in the Advanced Test Reactor (ATR) and the modeling of a safety testing phase to support safety tests planned at Oak Ridge National Laboratory and at Idaho National Laboratory (INL) for a selection of AGR-2 compacts. The heat-up of AGR-2 compacts is a critical component of the AGR-2 fuel performance evaluation, and its objectives are to identify the effect of accident test temperature, burnup, and irradiation temperature on the performance of the fuel at elevated temperature. Safety testing of compacts will be followed by detailed examinations of the fuel particles to further evaluate fission product retention and behavior of the kernel and coatings. The modeling was performed using the particle fuel model computer code PARFUME developed at INL. PARFUME is an advanced gas-cooled reactor fuel performance modeling and analysis code (Miller 2009). It has been developed as an integrated mechanistic code that evaluates the thermal, mechanical, and physico-chemical behavior of fuel particles during irradiation to determine the failure probability of a population of fuel particles given the particle-to-particle statistical variations in physical dimensions and material properties that arise from the fuel fabrication process, accounting for all viable mechanisms that can lead to particle failure. The code also determines the diffusion of fission products from the fuel through the particle coating layers, and through the fuel matrix to the coolant boundary. The subsequent release of fission products is calculated at the compact level (release of fission products from the compact). PARFUME calculates the release fraction as the ratio of the number of atoms released from the compact to the amount produced in the compact fuel kernels and through uranium contamination. These safety test predictions aim at giving guidance for the upcoming safety tests to be conducted at ORNL and INL. The AGR-2 compacts modeled in this study belong to the four U.S. capsules of the AGR-2 irradiation test train. For each capsule, the compacts with the lowest and highest burnups were selected to provide a prediction envelope. The objective of this document is to present results of calculations and analyses made by PARFUME on these selected AGR-2 compacts. These results include: • Fuel failure probability • Palladium penetration • Fractional release of fission products Details associated with completion of these calculations are provided in the remainder of this document: the AGR-2 Safety Testing plan is briefly introduced in Section 2, PARFUME modeling is outlined in Section 3, results are described in Section 4, conclusions are given in Section 5, and references are listed in Section 6.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Complex Bend II

We present a new optics solution for the Complex Bend, which offers to substantially reduce the device length by removing the dipole poles. The bending is now realized by shifting the quadrupole poles along the horizontal axis. The ring optics can be stable if a specific condition on the relationship between the shifts of focusing and defocusing poles is satisfied. This condition is described in Section 2 of this Tech note. Section 1 describes general analysis of beam transport in a shifted quadrupole. Section 3 presents a set of parameters for such a ring, assuming that a single cell of the Complex Bend consists of 2 Combined Function dipoles. Section 4 describes more realistic model of a single cell constructed with two quadrupoles shifted off their reference trajectory. Section 5 is dedicated to calculations of synchrotron radiation from Complex Bend poles. Throughout this preprint we will call the QF-D-B-D-QD-D-B-D version as Complex Bend I (CBI) and the QF-D-QD-D version as Complex Bend II (CBII).

36 MATERIALS SCIENCE↗

NASA NTRS1981

Satellite services system analysis study. Volume 1, part 2: Executive summary

The early mission model was developed through a survey of the potential user market. Service functions were defined and a group of design reference missions were selected which represented needs for each of the service functions. Servicing concepts were developed through mission analysis and STS timeline constraint analysis. The hardware needs for accomplishing the service functions were identified with emphasis being placed on applying equipment in the current NASA inventory and that in advanced stages of planning. A more comprehensive service model was developed based on the NASA and DoD mission models segregated by mission class. The number of service events of each class were estimated based on average revisit and service assumptions. Service Kits were defined as collections of equipment applicable to performing one or more service functions. Preliminary design was carrid out on a selected set of hardware needed for early service missions. The organization and costing of the satellie service systems were addressed.

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