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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

SAS4A/SASSYS-1 VERSION 5.2 SAFETY ANALYSIS CODE SYSTEM

SAS4A/SASSYS-1 is a software simulation tool used to perform deterministic safety analysis of anticipated events as well as design basis and beyond design basis accidents for advanced nuclear reactors. This software can be used to assess the safety of a prescribed reactor design, but it cannot be used to configure a design to meet targeted performance objectives. Detailed, mechanistic models of steady-state and transient thermal, hydraulic, kinetic, and mechanical phenomena are employed to describe the response of the reactor core, the reactor primary and secondary coolant loops, the reactor control and protection systems and the balance-of-plant to accidents caused by changes in coolant flow, oss of heat rejection, or reactivity insertion. The consequences of single and double-fault accidents can be modeled, including fuel and coolant heating, fuel and cladding mechanical behavior, core reactivity feedbacks, coolant loop performance including natural circulation, and decay heat removal. Analyses are typically terminated upon demonstration of reactor and plant shutdown to permanently coolable conditions or upon violation of design basis margins. The objective of the analysis is to quantify accident consequences as measured by the transient behavior of system performance parameters, such as fuel and cladding temperatures, reactivity, and cladding strain. Originally developed for analysis of sodium cooled reactors with oxide fuel clad by stainless steel, the models In SAS4A/SASSYS-1 were subsequently extended and specialized to metallic fuel clad with advanced alloys and to several other coolant options including lead and LBE. METHOD OF SOLUTION: Each subassembly in the reactor core is represented with single or multiple-pin models. One channel represents one or more fuel pins and many channels are employed for a whole-core representation. Heat transfer in each pin is modeled with a two-dimensional (r/z) heat conduction equation. Single and two-phase coolant thermal-hydraulics are simulated with a unique, one-dimensional (axial) multiple-bubble liquid metal boiling model. The transient fuel and cladding mechanical behavior models are integrated with fission product production,release, and transport models. UNIQUE FEATURES: The physical models in SAS4AJSASSYS-1 are highly detailed 1umerical representations of reactor accident conditions based on extensive laboratory and test reactor results. The models are specialized to liquid metal (sodium) cooled fast reactors with oxide or metallic fuel clad with stainless steel.«

Fanning, Thomas↗
DOE OSTI2020

Performance Assessment of OpenMP Compilers Targeting NVIDIA V100 GPUs

Heterogeneous systems are becoming increasingly prevalent. In order to exploit the rich compute resources of such systems, robust programming models are needed for application developers to seamlessly migrate legacy code from today’s systems to tomorrow’s. Over the past decade and more, directives have been established as one of the promising paths to tackle programmatic challenges on emerging systems. This work focuses on applying and demonstrating OpenMP offloading directives on five proxy applications. We observe that the performance varies widely from one compiler to the other; a crucial aspect of our work is reporting best practices to application developers who use OpenMP offloading compilers. While some issues can be worked around by the developer, there are other issues that must be reported to the compiler vendors. By restructuring OpenMP offloading directives, we gain an 18x speedup for the su3 proxy application on NERSC’s Cori system when using the Clang compiler, and a 15.7x speedup by switching max reductions to add reductions in the laplace mini-app when using the Cray-llvm compiler on Cori.

Davis, Josh↗
DOE OSTI2021

Uncertainty of SW Cloud Radiative Effect in Atmospheric Models Due to the Parameterization of Liquid Cloud Optical Properties

Clouds are largely responsible for the spread of climate models predictions. Here we focus on the uncertainties in cloud shortwave radiative effect due to the parameterization of liquid cloud single scattering properties (SSPs) from liquid water content (LWC) and droplet number concentration (N), named parameterization of cloud optical properties. Uncertainties arise from not accounting for the droplet size distribution (DSD)—which affects the estimation of the effective radius (r eff ) and modulates the r eff -dependency of the SSPs—and from averaging SSPs over wide spectral bands. To assess these uncertainties a series of r eff -dependent SSPs parameterizations corresponding to various DSDs and spectral averaging methods are derived and implemented in a radiative code. Combined with the DSD-dependent estimation of r eff they are used to compute the bulk radiative properties (reflectance, transmittance, absorptance) of various clouds (defined in terms of LWC and N), including a homogeneous cloud, more realistic case studies, and outputs of a climate model. The results show that the cloud radiative forcing can vary up to 20% depending on the assumed DSD. Likewise, differences up to 20% are obtained for heating rates. The estimation of r eff is the main source of uncertainty, while the SSPs parameterization contributes to around 20% of the total uncertainty. Spectral averaging is less an issue, except for atmospheric absorption. Overall, global shortwave cloud radiative effect can vary by 6 W m –2 depending on the assumed DSD shape, which is about 13% of the best observational estimate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Decovalex-2019 (Executive Summary)

The DECOVALEX Project is an on-going international research collaboration, established in 1992, to advance the understanding and modeling of coupled Thermal (T), Hydrological (H), Mechanical (M) and Chemical (C) processes in geological in geological systems. DECOVALEX was initially motivated by the recognition that prediction of these coupled effects is an essential part of the performance and safety assessment of geologic disposal systems for radioactive waste and spent nuclear fuel. Later it was realized that these processes also play a critical role in other subsurface engineering activities, such as subsurface CO 2 storage, enhanced geothermal systems, and unconventional oil and gas production through hydraulic fracturing. Research teams from many countries (e.g., Canada, China, Czech Republic, Finland, France, Germany, Japan, Republic of Korea, Spain, Sweden, Switzerland, Taiwan, United Kingdom, and the United States) various institutions have participated in the DECOVALEX Project over the years, providing a wide range of perspectives and solutions to these complex problems. These institutions represent radioactive waste management organizations, national research institutes, regulatory agencies, universities, as well as industry and consulting groups. The overall aim of DECOVALEX-2019 was to increase the understanding of various thermo-hydro-mechanical-chemical processes of importance for radionuclide release and transport from a repository to the biosphere and how they can be described and modelled using mathematical models. The scientific and technical objectives are: to increase the basic understanding of T-H-M-C coupled processes in fractured rocks (crystalline, sedimentary, argillaceous) and buffer materials; to investigate the predictive capabilities of different codes to field experiments and to perform verification of codes; to exchange experimental data, and improve the understanding of the constitutive behavior of crystalline and argillaceous rock masses and buffer materials; and to perform THMC calculations in a performance/safety assessment context.

58 GEOSCIENCES↗
DOE OSTI2025

Glovebox Fires Phase 1: Simulations of Open Burner Experiments

Understanding the duration of a fire required to breach a glovebox via glove ports and/or windows within a facility is important in developing mitigation strategies for safety. To facilitate this understanding, both simulation and experiments are utilized. The approach is to first validate the Computation Fluid Dynamics (CFD) code, Fire Dynamics Simulator (FDS), with experimental data collected by New Mexico Tech (NMT) and then perform simulations of full-scale rooms containing gloveboxes to assess numerous scenarios which would otherwise be cost-prohibitive experimentally. This report provides comparison to first-phase experiments involving a fire without a glovebox. A subsequent report will provide comparison to experiments involving a glovebox. The results indicate good agreement with FDS tending to over predict the pre-mixed and diffusion-mode tests by 6% and 10%, respectively.

42 ENGINEERING↗
DOE OSTI2025

Proposed Classifications of Remote Operations for Nuclear Reactors Based on Physical and Cybersecurity Considerations

The incorporation of remote operations into reactor operations is a topic of high interest among advanced and small modular reactor (A/SMR) vendors, with some considering it essential to the success of their business models. However, remote operations are a concept novel to the nuclear industry. While various technical aspects of remote operations have been explored, a significant gap remains in understanding the security implications of integrating remote operations into reactor designs, particularly concerning the security requirements for remote-operations facilities and infrastructure. This report aims to address this gap by first defining classes of remote operation based on the extent of remote access to reactor control systems and grounded in the existing regulatory framework with compatible terminology. Secondly, the report outlines the physical and cybersecurity requirements applicable to remote-operations facilities and infrastructure at each defined class. These requirements are based on existing licensing frameworks provided by 10 Code of Federal Regulations (CFR) Part 50 and 10 CFR Part 52, as well as the upcoming A/SMR licensing framework in the proposed Part 53. The assessment focuses specifically on security regulations, such as 10 CFR Part 73, which includes provisions for both cybersecurity (§ 73.54) and physical security (§ 73.55). This report proposes five classes of remote reactor operations. Class 1 involves remote monitoring only, with no control over reactor systems. Class 2 allows for the remote issuance of allowlisted commands to the reactor facility. Class 3 extends control to non-safety-significant, non-safety-related, or not important to safety systems and equipment. Class 4 permits remote control of safety-significant systems. Finally, Class 5 allows remote control of safety-related systems. It is important to note that these classes were defined purely with functionality in mind, without considering the practicality or feasibility of implementation for each class under current or upcoming regulatory guidance. The intention behind this approach is to enable an assessment of which security requirements apply to each class, allowing readers to evaluate the implementation possibilities for their specific use cases. Following the definition of remote-operation classes, the report assesses the specific physical and cybersecurity requirements applicable to the remote-operations facility and infrastructure within each defined class. This includes defining the types and locations of operators that are possible at each class of operation and, based on operator type and location, as well as functionality within each class, outlining the physical and cybersecurity requirements. By detailing the security requirements by class, the report provides readers with the information needed to determine the type of security program they may need to implement for their desired concept of operation. The next contribution of this report was to assess the practicality of implementing each proposed class of remote operations based upon the security requirement assessment. In short, three of the five proposed remote-operation classes were found to possibly have a practical path forward to implementation under the U.S. regulatory framework. Class 1 remote operations are currently in use in the U.S. while Class 2 and 3 remote operations may be logistically possible to implement under the U.S. regulatory framework. The final two Classes, 4 and 5, would likely be logistically difficult, if not infeasible to implement within the current U.S. physical- and cybersecurity regulatory framework. Given the results of the feasibility assessment, an example architecture is proposed for both Class 2, remote allowlisted commands, and Class 3, remote control of non-safety systems as well as security implication assessments of each architecture. These example implementations are not meant to be prescriptive in terms of how Class 2 or Class 3 remote operations should be deployed; instead, they are intended to be informative to stakeholders on how Class 2 or Class 3 could potentially be applied in order to inform their system design. An example architecture for Class 1 remote monitoring was not provided as Class 1 in already in use in U.S. nuclear operations. Example architectures for Class 4 and Class 5 were not provided due to their assessment of being likely infeasible to implement. The final contribution is an assessment of the physical- and cybersecurity implications of introducing autonomous operations into an A/SMR. What was found was that the security implications can be separated into two cases. Autonomous operations supported by SSCs located only at the reactor site, and autonomous operations supported by SSCs outside of the reactor site. For the first case, the introduction of autonomous systems will likely not change the facility’s requirement to comply with existing cyber and physical security regulation

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Evaluation of the Hazard of Dust Impacts on Interstellar Spacecraft

Spacecraft traveling to nearby stars will experience energetic collisions with interstellar dust grains. For thin structures, such as light sails, grains pass through with little damage. For thick structures, all the grain energy will be deposited, possibly leading to significant damage. This paper presents a quantitative assessment of damage caused by grain-vehicle collisions and designs to reduce damage. Computer simulations of grain-vehicle collisions were performed with a radiation/hydrodynamic code, that models deposition of grain energy in the material, energy transport by conduction and radiation, expansion of the heated volume melting and other damage processes to the surrounding material. It is found that the grain energy is deposited in a long, thin cylindrical volume, creating temperatures larger than 10 7 K. The spreading of this energy can potentially lead to a large damaged volume. Radiation and evaporation can remove energy, thereby limiting the damage. The reduction of damage by the choice of shielding material on the leading surface and by placement of a thin shield in front of the vehicle to atomize and disperse the grains before they hit the main body of the craft is described.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Dynamic Importance Measures in the ADAPT Framework

Probabilistic Risk Assessment (PRA) uses fault tree/event tree analysis to evaluate the environmental impacts of nuclear power plants due to internal or external initiating events. In a fault tree, basic failure events are assembled using primarily And/Or logic to determine the combinations of failures that lead to failure of the system as a whole. An event tree is forward-facing, and begins with a single initiating event. From there the analysis considers what event may occur next, and branches out among the possible configurations of occurrence and non-occurrence of that event. This branching continues until user-defined end states are reached. End states may include a safe and stable configuration of the plant, or any number of differing failure states. Both fault and event trees require basic event probabilities as inputs to provide insight on the likelihood of different outcomes. PRA has been applied to nuclear power plants as an analysis tool since the 1975 Reactor Safety Study. In a traditional PRA, the order of events is prescribed by the analyst and each event is typically a binary aleatory uncertainty: occurrence or non-occurrence. Discrete dynamic event tree (DDET) analysis eliminates this subjectivity in ordering of events by using the output of a dynamic system model (simulator) to inform the branching. Branching conditions are triggered by the existence of a relevant plant state in the code, and therefore only occur as physically appropriate. The DDET approach also allows consideration of both epistemic and aleatory uncertainties on a phenomenologically and stochastically consistent platform. One current limitation of DDETs is the assessment of results, which is not as well developed as in traditional PRA. A concept that is used in PRA to assess the significance of a basic event is the concept of importance measures (IMs). In traditional PRA, IMs only consider the likelihood of occurrence of non-occurrence of a basic event. The application of importance measures to DDETs must take into consideration not only the occurrence and non-occurrence of an event, but also uncertain timing or severity. This work describes three general dynamic importance measures (DIMs) as implemented in the Analysis of Dynamic Accident Progression Trees (ADAPT) DDET driver code. The measures account for the change in progression of the DDET resulting from the different values of each uncertain variable under investigation. The DIMs are applied to a sample DDET to demonstrate the type of insights that may be gained from each one. These measures will facilitate comparison of the impact of dynamic branching events on a consequence of interest, which also allow DDETs to be used in prioritizing plant investments. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Operating Experience Data Analysis for Digital Instrumentation and Control System Reliability and Risk Assessment in Nuclear Power Plants

The implementation of advanced digital instrumentation and control (DI&C) systems in U.S. nuclear power plants (NPPs) can bring significant advancements in reliability, monitoring, and control capabilities. However, these systems also introduce new challenges, particularly in assessing risks such as common-cause failures (CCFs) and establishing robust reliability estimates for DI&C components. Addressing these challenges is critical for ensuring the safe and efficient operation of NPPs. Recently, Idaho National Laboratory was tasked by the U.S. Nuclear Regulatory Commission (NRC) to conduct a DI&C reliability study using operating experience data from the nuclear industry. The two operating experience data sources for the study are the Institute of Nuclear Power Operations’ Industry Reporting and Information System (IRIS) and the NRC’s Licensee Event Report database which is hosted at Idaho National Laboratory at https://lersearch.inl.gov/LERSearchCriteria.aspx. This report provides a comprehensive examination of DI&C systems, including their architecture, operational advantages, and associated challenges. It reviews existing industry DI&C studies and failure mode taxonomies, along with reliability data from various industries. Through a detailed analysis of these databases, the study provides insights into DI&C system performance. Considerations should be given to incorporate DI&C failure data into the NRC's Integrated Data Collection and Coding System and updating the Reliability and Availability Data System to support ongoing DI&C reliability studies. Recommendations are also provided for modeling DI&C reliability and CCF in probabilistic risk assessment, thereby supporting risk-informed decision-making and enhancing the reliability and safety of NPPs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Assessment of a Smoothed Particle Hydrodynamics Method for Thin Film on Textured Surfaces

A large number of previous studies suggest that the behavior of the near-wall liquid micro-layer plays a key role in boiling heat transfer and boiling crisis; see examples. The thin liquid layer interacts with heater surface and 'external' two-phase flow. The net effects of these interactions define the micro-hydrodynamics that leads to dryout. As a result, a good understanding of the thin-layer hydrodynamics is significant for the accurate prediction of CHF. Recently, with the advent of nanotechnology including micro-scale manufacturing, it becomes possible to perform high heat-flux boiling experiments with controlled surface conditions. Although many reports show rich observations about the effects of surface characteristics on CHF, physical mechanisms remain not fully understood. In order to have better understanding of the above phenomena, several computational models are developed, ranging from the lubrication theory to CFD methods. The former models are limited to one-dimensional formulation and unable to deal with the dry-out phenomena. It turns out that CFD methods have a greater potential for the mechanistic study of boiling. Towards the study objective, a particle-based CFD method called Smoothed Particle Hydrodynamics (SPH) is adopted. SPH is a Lagrangian particle method for solving systems of partial differential equations. Originally SPH is proposed for fluid dynamics in the context of astrophysical problems. Because mass and density are introduced during the particle approximation, SPH is also applied in fluid dynamic problems, where mass and density are important parameters to determine, without mass loss (a limitation of interface capturing schemes in mesh-based methods). Besides, geometrically complex and/or dynamic boundaries and interfaces can be handled without undue difficulty in SPH. Currently, most SPH simulations focus on large-scale scenarios (meter scale), like flooding and solitary wave. Also some works have been done with SPH in pore-scale. As for micro- or nano-scale simulation, people usually apply Dissipative Particle Dynamics (DPD) and Molecular Dynamics (MD) for particle-based simulation. Almost no work has been done on micro-scale with SPH, so assessments are needed to investigate the capability of SPH in application of micro-hydrodynamics. The Phenomena Identification and Ranking Table (PIRT) is applied to align application's technical requirements with associated physics and materials, models, simulation code capabilities and verification, validation and uncertainty quantification activities. The figures of merit are determined as: (1) Timing of micro-layer rewetting dry surface; (2) Effects of surface features. The corresponding key phenomena are determined as: (1) Hydrodynamics; (2) Interface Dynamics; (3) Energy; (4) Surface Effect. This study deals with isothermal scenario and no energy term is considered. Based on the current needs, a new SPH package, Micro-SPH, is compiled based on SPHysics with surface tension and wettability built in. Test cases are performed with Micro-SPH to assess the capability of SPH to each phenomenon identified. NEUTRINO with incompressible SPH solver is employed to investigate micro-fluid dynamics on a surface with uniformly distributed cylindrical pillars for application purposes. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Coupling SCALE with DAKOTA for Axial Burnup Profiles Assessment in Burnup Credit [Slides]

This presentation found that the coupling methodology between SCALE and DAKOTA can be built within the NEAMS Workbench. This coupling provides a powerful and flexible toolset that increases the capabilities of the SCALE code system enabling the analysis of various engineering problems. This presentation presented is a specific application of this coupling methodology to axial burnup profile treatment in BUC, showcasing the usefulness of coupling SCALE and DAKOTA to perform criticality safety analyses.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2019

Effluent Management Facility Stack Monitor Qualification: Assessment with Surrogate Stacks

Sampling and monitoring at the Waste Treatment and Immobilization Plant (WTP) Effluent Management Facility (EMF) exhaust is required to meet the regulatory criteria that governs stacks that may exceed the 0.1-millirem per year threshold limit given in Title 40 of the Code of Federal Regulations, Part 61, National Emissions Standards for Hazardous Air Pollutants, Subpart H, National Emission Standard for Emissions of Radionuclides other than Radon from Department of Energy Facilities. As a result, the flow conditions and probe location must be within certain bounds as prescribed by the American National Standards Institute/Health Physics Society (ANSI/HPS) standard N13.1-1999. Compliance with the standard may be demonstrated by tests on the stack itself, or with a surrogate stack (i.e., a scale model or other geometrically similar stack). Pacific Northwest National Laboratory (PNNL) has performed scale model stack tests for 11 of the 20 emission points that are planned for the WTP. Additionally, PNNL has full scale stack results from Idaho National Laboratory and PNNL facility stacks to use as references. One or more WTP scale model stack results were expected to be appropriate as a surrogate stack to the EMF. This report describes the EMF stack monitoring location as well as an assessment of existing surrogate stacks used to qualify the EMF stack sampling location.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Codes and Standards Update: February 2019

The goal of the DOE OE Energy Storage System Safety Roadmap is to foster confidence in the safety and reliability of energy storage systems. There are three interrelated objectives to support the realization of that goal: research, codes and standards(C/S)and communication/coordination. The objective focused on C/S is "To apply research and development to support efforts that refocused on ensuring that codes and standards are available to enable the safe implementation of energy storage systems in a comprehensive, non-discriminatory and science-based manner." The following activities support that objective and realization of the goal: (a.) Review and assess C/S which affect the design, installation, and operation of energy storage systems(ESS). (b.) Identify gaps in knowledge that require research and analysis that can serve as a basis for criteria in those C/S. (c.) Identify areas in C/S that are potentially in need of revision or enhancement and can benefit from activities conducted under research and development. (d.) Develop input for new or revisions to existing C/S through individual stakeholders, facilitated task forces, or through laboratory staff supporting these efforts. The purpose of this Codes and Standards Update is to support the above activities by providing information on efforts being conducted by U.S. standards developing organizations(SDOs)and other entities that are focused on ESS safety. The information is organized relative to the scope of each document in relation to ESS from the "macro to the micro"(e.g., from overarching covering considerable scope ,to installation specific, to ESS and then ESS components). Note that more macro documents are also likely to adopt by reference more micro documents.

25 ENERGY STORAGE↗
DOE OSTI2016

Early-time radiation flux symmetry optimization and its effect on gas-filled hohlraum ignition targets on the National Ignition Facility

Achieving ignition on the National Ignition Facility (NIF) is tied to our ability to control and minimize deviations from sphericity of the capsule implosion. Low-mode asymmetries of the hot spot result from the combined effect of radiation drive asymmetries throughout the laser pulse and initial roughness on the capsule surface. In this paper, we report on simulations and experiments designed to assess, measure, and correct the drive asymmetries produced by the early-time (≈first 2 ns or “picket”) period of the laser pulse. The drive asymmetry during the picket is commonly thought to introduce distortions in the hot-spot shape at ignition time. However, a more subtle effect not previously considered is that it also leads to an asymmetry in shock velocity and timing, thereby increasing the fuel adiabat and reducing the margin for ignition. It is shown via hydrodynamic simulations that minimizing this effect requires that the early-time asymmetry be kept below 7.5% in the second Legendre mode (P{sub 2}), thus keeping the loss of performance margin below ≈10% for a layered implosion. Asymmetries during the picket of the laser pulse are measured using the instantaneous self-emission of a high-Z re-emission sphere in place of an ignition capsule in a hohlraum with large azimuthal diagnostic windows. Three dimensional simulations using the code HYDRA (to capture the effect of non-azimuthal hohlraum features) coupled to a cross-beam energy transfer model [Michel et al., Phys. Plasmas 17, 056305 (2010)] are used to establish the surrogacy of the re-emit target and to assess the early-time drive symmetry. Calculations using this model exhibit the same sensitivity to variations in the relative input powers between the different cones of NIF beams as measured for the “Rev5” CH target [Haan et al., Phys Plasmas 18, 051001 (2011)] and reported by Dewald et al. [Phys. Rev. Lett. 111, 235001 (2013)]. The same methodology applied to recently improved implosions using different hohlraum geometries and picket powers show good agreement with experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

2021 Summer SPE Project

SPE is a project in order to develop new, more physics-based, seismic models of explosions (see Nelson et al. 2013). One key component of this effort is numerical modeling enabled by modern state-of-art code/software. Accurate modeling of the shape and amplitude of seismic waves from their generation to their propagation to remote monitoring seismic stations is important to our ability to determine the origin and strength of the source from remote recording. In this project, the modeling is performed by coupling two codes HOSS and SPECFEM3D. HOSS models the dynamic nonlinear processes happening near the explosion. SPECFEM3D computes the propagation of seismic waves as they travel through 3D complex Earth models. SPECFEM3D was modified in order to be driven by a set of time-series calculated by HOSS in lieu of a seismic source. The goal of this summer project is the investigation of several questions pertinent to the establishment of a full end-to-end modeling capability from the high-rate strain regime area to remote distances where seismic station record seismic waves generated by explosions. The investigated questions are: (1) How to perform proper filtering? Direct-solution modeling only sustains a limited range of frequency depending on the grid size. As we go from one modeling domain to the other via coupling, the mesh size is getting coarser to allow modeling at large scale but also to account for the fact that high-frequency waves do not physically travel to large distances. So filtering of the time-series generated by the near-field hydrodynamic modeling is a current practice often employed but its effects on the modeled waveforms has to be investigated. (2) Quantitative assessment of the efficiency of attenuation to remove high-frequency content of the wavefield. This assessment will allow to create meshes with a grid size appropriate to the actual physics of wave propagation for a given explosion. (3) Checking that the coupling process and the two codes respect the cylindrical symmetry that is expected in the case of a pure explosion in a half-space. (4) The effect of the state-of-stress in the near-source area on the modeled seismic waveforms. These questions will be investigated through the modeling of SPE-4P, the fourth explosion of this series because it was designed to have little interaction with the geologic surrounding and the free surface of the Earth so that it is the most explosion-like experiment, with the most symmetries to be verified.

58 GEOSCIENCES↗
DOE OSTI2023

MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data

Background: Microbiomes are now recognized as the main drivers of ecosystem function ranging from the oceans and soils to humans and bioreactors. However, a grand challenge in microbiome science is to characterize and quantify the chemical currencies of organic matter (i.e., metabolites) that microbes respond to and alter. Critical to this has been the development of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which has drastically increased molecular characterization of complex organic matter samples, but challenges users with hundreds of millions of data points where readily available, user-friendly, and customizable software tools are lacking. Results: Here, we build on years of analytical experience with diverse sample types to develop MetaboDirect, an open-source, command-line-based pipeline for the analysis (e.g., chemodiversity analysis, multivariate statistics), visualization (e.g., Van Krevelen diagrams, elemental and molecular class composition plots), and presentation of direct injection high-resolution FT-ICR MS data sets after molecular formula assignment has been performed. When compared to other available FT-ICR MS software, MetaboDirect is superior in that it requires a single line of code to launch a fully automated framework for the generation and visualization of a wide range of plots, with minimal coding experience required. Among the tools evaluated, MetaboDirect is also uniquely able to automatically generate biochemical transformation networks (ab initio) based on mass differences (mass difference network-based approach) that provide an experimental assessment of metabolite connections within a given sample or a complex metabolic system, thereby providing important information about the nature of the samples and the set of microbial reactions or pathways that gave rise to them. Finally, for more experienced users, MetaboDirect allows users to customize plots, outputs, and analyses. Conclusion: Application of MetaboDirect to FT-ICR MS-based metabolomic data sets from a marine phage-bacterial infection experiment and a Sphagnum leachate microbiome incubation experiment showcase the exploration capabilities of the pipeline that will enable the research community to evaluate and interpret their data in greater depth and in less time. It will further advance our knowledge of how microbial communities influence and are influenced by the chemical makeup of the surrounding system. The source code and User’s guide of MetaboDirect are freely available through (https://github.com/Coayala/MetaboDirect) and (https://metabodirect.readthedocs.io/en/latest/), respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Modeling SARS-CoV-2 proteins in the CASP-commons experiment

Critical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS-CoV-2 genome. Forty-seven research groups submitted over 3000 three-dimensional models and 700 sets of accuracy estimates on 10 proteins. The resulting models were released to the public. CASP community members also worked together to provide estimates of local and global accuracy and identify structure-based domain boundaries for some proteins. Subsequently, two of these structures (ORF3a and ORF8) have been solved experimentally, allowing assessment of both model quality and the accuracy estimates. Models from the AlphaFold2 group were found to have good agreement with the experimental structures, with main chain GDT_TS accuracy scores ranging from 63 (a correct topology) to 87 (competitive with experiment).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Initial Implementation of Transient VERA-CS

In this milestone the capabilities of both CTF and MPACT were extended to perform coupled transient calculations. This required several small changes in MPACT to setup the problems correctly, perform the edits correctly, and call the appropriate CTF interfaces in the right order. For CTF, revisions and corrections to the transient timestepping algorithm were made, as well as the addition of a new interface subroutine to allow MPACT to drive CTF at each timestep. With the modifications completed, the initial coupled capability was demonstrated on some problems used for code verification, a hypothetical small mini-core, and a Watts Bar demonstration problem. For each of these cases the results showed good agreement with the previous MPACT internal TH feedback model that relied on a simplified fuel heat conduction model and simplified coolant treatment. After the pulse the results are notably different as expected, where the effects of convection of heat to the coolant can be observed. Areas for future work were discussed, including assessment and development of the CTF dynamic fuel deformation and gap conductance models, addition of suitable transient boiling and CHF models for the rapid heating and cooling rates seen in RIAs, additional validation and demonstration work, and areas for improvement to the code input and output capabilities.

97 MATHEMATICS AND COMPUTING↗