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DOE OSTI2024

Symbolic construction of the chemical Jacobian of quasi-steady state (QSS) chemistries for Exascale computing platforms

The Quasi-Steady State Approximation (QSSA) can be an effective tool for reducing the size and stiffness of chemical mechanisms for implementation in computational reacting flow solvers. However, for many applications, the resulting model still requires implicit methods for efficient time integration. Here, in this paper, we outline an approach to formulating the QSSA reduction that is coupled with a strategy to generate C++ source code to evaluate the net species production rates, and the chemical Jacobian. The code-generation component employs a symbolic approach enabling a simple and effective strategy to analytically compute the chemical Jacobian. For computational tractability, the symbolic approach needs to be paired with common subexpression elimination which can negatively affect memory usage. Several solutions are outlined and successfully tested on a 3D multipulse ignition problem, thus allowing portable application across chemical model sizes and GPU capabilities. The implementation of the proposed method is available at https://github.com/AMReX-Combustion/PelePhysics under an open-source license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Urca nuclide production in Type-I X-ray bursts and implications for nuclear physics studies

ABSTRACT The thermal structure of accreting neutron stars is affected by the presence of urca nuclei in the neutron star crust. Nuclear isobars harbouring urca nuclides can be produced in the ashes of Type I X-ray bursts, but the details of their production have not yet been explored. Using the code MESA, we investigate urca nuclide production in a one-dimensional model of Type I X-ray bursts using astrophysical conditions thought to resemble the source GS 1826-24. We find that high-mass (A ≥ 55) urca nuclei are primarily produced late in the X-ray burst, during hydrogen-burning freeze-out that corresponds to the tail of the burst light curve. The ∼0.4–0.6 GK temperature relevant for the nucleosynthesis of these urca nuclides is much lower than the ∼1 GK temperature most relevant for X-ray burst light curve impacts by nuclear reaction rates involving high-mass nuclides. The latter temperature is often assumed for nuclear physics studies. Therefore, our findings alter the excitation energy range of interest in compound nuclei for nuclear physics studies of urca nuclide production. We demonstrate that for some cases this will need to be considered in planning for nuclear physics experiments. Additionally, we show that the lower temperature range for urca nuclide production explains why variations of some nuclear reaction rates in model calculations impacts the burst light curve but not local features of the burst ashes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2008

Pion and Kaon Lab Frame Differential Cross Sections for Intermediate Energy Nucleus-Nucleus Collisions

Space radiation transport codes require accurate models for hadron production in intermediate energy nucleus-nucleus collisions. Codes require cross sections to be written in terms of lab frame variables and it is important to be able to verify models against experimental data in the lab frame. Several models are compared to lab frame data. It is found that models based on algebraic parameterizations are unable to describe intermediate energy differential cross section data. However, simple thermal model parameterizations, when appropriately transformed from the center of momentum to the lab frame, are able to account for the data.

Norbury, John W.↗

NASA NTRS2023

Cloud - Aerosol LIDAR Infrared Pathfinder Satellite Observations (CALIPSO) - Data Management System: Data Products Catalog V4.95

The CALIPSO V4.51 Lidar Level 1 and Level 2 data product is an updated version of an already order-able dataset. The changes were signed off by the CALIPSO Configuration Control Board, versioned, and the code uploaded to a code repository. There is no ITAR/SBU data or code associated with this product. Data will be publicly order-able at the NASA LaRC Atmospheric Sciences Data Center (ASDC). All documentation and web sites will be made public once the data product is released. The data is in HDF4 format and will be generated for majority of the mission (June 2006 - August 2023). The attached Data Products Catalog (v4.95) describes the content of these new data products.

Mark Vaughan↗

NASA NTRSDate not supplied

DDFRG: Double Differential FRaGmentation Models for Proton and Light Ion Production in High Energy Nuclear Collisions: Closed Form, Analytic Formulas for Transport Codes and other Applications

New models for Double-Differential FRaGmentation (DDFRG) cross sections for proton and light ion production from high energy nucleus-nucleus collisions are developed. The proton model employs thermal production from the projectile, central fireball and target sources, and also quasi-elastic direct knockout production. Light ion production cross sections employ a hybrid coalescence model. The models are able to describe a wide range of experimental data with only a limited set of model parameters. Closed form analytic formulas for double-differential cross sections as well as single-differential energy cross sections are developed. The analytic formulas enable highly efficient computation for space radiation transport codes and other applications.

John W Norbury↗

NASA NTRS2021

Status of the Moderate-resolution Imaging Spectroradiometer Level 1B Algorithm

The Moderate-resolution Imaging Spectroradiometer (MODIS) instruments are on-board the Aqua and Terra spacecraft, launched in 2002 and 1999, respectively. Since beginning operation, they have continued to collect valuable remote sensing data of the Earth in 36 spectral bands ranging in wavelengths from 0.41 to 14.5 μm. The Level 1B (L1B) algorithm produces calibrated top of the atmosphere (TOA) radiances for each Earth-view (EV) pixel and calibrated TOA reflectances for the reflective solar bands using geo-located, uncalibrated instrument data and calibration look up tables (LUTs) produced regularly by the MODIS Characterization Support Team (MCST). The L1B algorithm also calculates an uncertainty value for each EV pixel. The calibrated radiance and reflectance products are used to generate higher-level science products. A separate L1B code version is maintained for both MODIS instruments so that sensor specific issues can be handled individually. The current L1B algorithm version produces the Collection 6.1 (C6.1) products and was released in 2017. An overview of the C6.1 algorithm is provided together with improvements made since its release. Also discussed briefly are the planned improvements in the Collection 7 L1B algorithm.

MODIS↗

NASA NTRS2022

Cloud Aerosol LIDAR Infrared Pathfinder Satellite Observations (CALIPSO) - Data Management - Data Products Catalog V4.94

The CALIPSO V2.00 Lidar Level 2 Polar Stratospheric Cloud data product is an updated version of an already order-able dat set. The changes were signed off by the CALIPSO Configuration Control Board, versioned, and the code uploaded to a code repository. There is no ITAR/SBU data or code associated with this product. Data will be publicly order-able at the NASA LaRC Atmospheric Sciences Data Center (ASDC). All documentation and web sites will be made public once the data product is released. The data is in HDF4 format and will be generated for majority of the mission (June 2006 - March 2021). The attached Data Products Catalog (v4.94) describes this new product in section 2.14, pp 115- 119.

Mark Vaughan↗

NASA NTRS1989

Euler solvers for transonic applications

The 1980s may well be called the Euler era of applied aerodynamics. Computer codes based on discrete approximations of the Euler equations are now routinely used to obtain solutions of transonic flow problems in which the effects of entropy and vorticity production are significant. Such codes can even predict separation from a sharp edge, owing to the inclusion of artificial dissipation, intended to lend numerical stability to the calculation but at the same time enforcing the Kutta condition. One effect not correctly predictable by Euler codes is the separation from a smooth surface, and neither is viscous drag; for these some form of the Navier-Stokes equation is needed. It, therefore, comes as no surprise to observe that the Navier-Stokes has already begun before Euler solutions were fully exploited. Moreover, most numerical developments for the Euler equations are now constrained by the requirement that the techniques introduced, notably artificial dissipation, must not interfere with the new physics added when going from an Euler to a full Navier-Stokes approximation. In order to appreciate the contributions of Euler solvers to the understanding of transonic aerodynamics, it is useful to review the components of these computational tools. Space discretization, time- or pseudo-time marching and boundary procedures, the essential constituents are discussed. The subject of grid generation and grid adaptation to the solution are touched upon only where relevant. A list of unanswered questions and an outlook for the future are covered.

Vanleer, Bram↗

NASA NTRS1993

Dynamic Forms. Part 1: Functions

The formalism of dynamic forms is developed as a means for organizing and systematizing the design control systems. The formalism allows the designer to easily compute derivatives to various orders of large composite functions that occur in flight-control design. Such functions involve many function-of-a-function calls that may be nested to many levels. The component functions may be multiaxis, nonlinear, and they may include rotation transformations. A dynamic form is defined as a variable together with its time derivatives up to some fixed but arbitrary order. The variable may be a scalar, a vector, a matrix, a direction cosine matrix, Euler angles, or Euler parameters. Algorithms for standard elementary functions and operations of scalar dynamic forms are developed first. Then vector and matrix operations and transformations between parameterization of rotations are developed in the next level in the hierarchy. Commonly occurring algorithms in control-system design, including inversion of pure feedback systems, are developed in the third level. A large-angle, three-axis attitude servo and other examples are included to illustrate the effectiveness of the developed formalism. All algorithms were implemented in FORTRAN code. Practical experience shows that the proposed formalism may significantly improve the productivity of the design and coding process.

Meyer, George↗

NASA NTRS2019

Online Visualization and Analysis of NASA Satellite-Based Global and Regional Precipitation Products Through Giovanni

Observational data are essential for Earth science research and applications. Traditional ground-based observations suffer from many limitations (e.g. costly deployment). As a result, data are often sparse and inconsistent, especially over vast oceans that cover nearly 71% of the Earth's surface, and for remote continents. Precipitation is one of the important physical parameters in the global hydrological cycle and other disciplines. Each year, severe floods and droughts happen in different parts of the world and cause significant damage to the economy, as well as human casualties (e.g. Hurricane Katrina, the Dust Bowl). Accurate and timely precipitation observations and predictions are important for research and applications. However, ground-based precipitation observations are quite limited, especially in remote and mountainous regions. Since the satellite era began, satellite-based precipitation products have gained popularity in Earth science research, applications, and education. Accessing satellite products can be a daunting task to many users, especially those who do not have prior experience or knowledge with satellite data. Recognizing this obstacle, the NASA Goddard Earth Sciences and Data and Information Services Center (GES DISC), home to data archives for the NASA-JAXA Tropical Rainfall Measuring Mission (TRMM) and Global Precipitation Measurement (GPM), has developed data services including an online visualization and analysis tool, Giovanni (the Geospatial Interactive Online Visualization ANd aNalysis Infrastructure), enabling users at different levels to access, explore, and evaluate NASA satellite-based data products without downloading either data and software, or requiring coding. Currently, global and regional precipitation products from different satellite missions (TRMM, GPM) and projects (e.g. the Modern Era Retrospective-analysis for Research and Applications Version 2 (MERRA-2), and the North American Land Data Assimilation System (NLDAS)), ranging from half-hourly to monthly temporal resolution, are available in Giovanni. There are over 1900 variables in Giovanni, covering measurements in precipitation, hydrology, atmospheric dynamics, atmospheric chemistry, etc. In this poster presentation, we will provide a live demonstration of Giovanni and its latest development, including precipitation-related variables, and new basic features such as polar projections. The session will also provide a Q&A opportunity for attendees.

Giovanni↗

DOE OSTI2022

Simulation of runaway electron production with CQL3D coupled to NIMROD

Abstract A coupling between two distinctly different codes—one magnetohydrodynamic (MHD) and another kinetic—is achieved and applied for simulation of runaway electron (RE) production. The 3D initial value MHD code NIMROD simulates a DIII-D pure neon shattered pellet injection plasma quench including the propagation and ablation of the fragments, ionization and recombination of the impurities, and the radiated and transported energies. The field data from NIMROD is then used by the bounce-averaged Fokker–Planck Collisional QuasiLinear 3D (CQL3D) kinetic code to simulate the production of REs and their radial transport. The coupling procedure involves mapping of data between different grids and adjustment of the NIMROD toroidal electric field when REs appear. It is shown that without the radial transport, a large RE current is generated, up to 30% of the pre-pellet ohmic current. However, when the radial transport is included in CQL3D, the RE current is reduced to undetectable level, consistent with experiment. Various forms of the radial diffusion are surveyed to determine conditions when the fast electrons would not have time to be accelerated to relativistic energies before they are lost to chamber wall.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

The MCNP ® 6 code: A decade of progress

After several years of effort involved in merging the Los Alamos National Laboratory MCNP5 and MCNPX codes, in 2013 the first production release of version 6 of the Monte Carlo N-Particle ® , or MCNP ® , code MCNP6.1 was distributed publicly. Since then, three significant releases have been issued: MCNP6.1.1beta in 2014, MCNP6.2 in 2018, and MCNP6.3 in 2023. While each release always contains new features, code enhancements, and bug fixes, each version has had a different primary focus, ranging from improved calculational efficiency to new powerful utilities and tools, to software modernization of the code base. With all that has been learned over the first decade of the MCNP6 code, continuous progress is being made toward a modernized, general-purpose Monte Carlo radiation transport code that remains a trusted resource for the global community of practitioners. This paper describes these first 10+ years of the MCNP6 code and its continually improving data libraries, and gives some insight into how the next decade is expected to unfold.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Design-to-Deployment Continuum Platform for Microscopes and Computing Ecosystems

Science ecosystems with networked computing systems and physical instruments are increasingly being deployed with a goal to achieve the productivity promised by AI-supported remote automation. In support of these efforts, the virtual infrastructure twins (VITs) have been successfully utilized to develop the orchestration codes for these ecosystems without requiring physical access to expensive instruments, such as electron microscopes. Currently, the utility of such a VIT is severely limited by the computing capacity and capability of the computing system used as its host. Furthermore, codes developed on the VIT typically need to be transferred and refactored for production use, particularly, on high-performance systems with accelerators. In response, we develop a design-to-deployment continuum platform wherein a VIT runs natively on the ecosystem's own computing system, and thereby facilitates the continual in-situ testing and transition of codes for production use. Here, we describe the development and testing of software for remote microscope steering and GPU-based image reconstruction using this platform on a multi-GPU computing system networked to Nion microscopes. We demonstrate a continual transition of steering and reconstruction codes developed under VIT platform to production ecosystem deployment.

Al-Najjar, Anees [Oak Ridge National Laboratory (O↗

DOE OSTI2022

Implementation of FAIR principles in the IPCC: the WGI AR6 Atlas repository

The Sixth Assessment Report (AR6) of the Intergovernmental Panel on Climate Change (IPCC) has adopted the FAIR Guiding Principles. We present the Atlas chapter of Working Group I (WGI) as a test case. We describe the application of the FAIR principles in the Atlas, the challenges faced during its implementation, and those that remain for the future. We introduce the open source repository resulting from this process, including coding (e.g., annotated Jupyter notebooks), data provenance, and some aggregated datasets used in some figures in the Atlas chapter and its interactive companion (the Interactive Atlas), open to scrutiny by the scientific community and the general public. We describe the informal pilot review conducted on this repository to gather recommendations that led to significant improvements. Finally, a working example illustrates the re-use of the repository resources to produce customized regional information, extending the Interactive Atlas products and running the code interactively in a web browser using Jupyter notebooks.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2007

Full Life-Cycle Defect Management Assessment: Initial Inspection Data Collection Results and Research Questions for Further Study

It is often the case in software projects that when schedule and budget resources are limited, the Verification and Validation (V&V) activities suffer. Fewer V&V activities can be afforded and moreover, short-term challenges can result in V&V activities being scaled back or dropped altogether. As a result, too often the default solution is to save activities for improving software quality until too late in the life-cycle, relying on late-term code inspections followed by thorough testing activities to reduce defect counts to acceptable levels. As many project managers realize, however, this is a resource-intensive way of achieving the required quality for software. The Full Life-cycle Defect Management Assessment Initiative, funded by NASA s Office of Safety and Mission Assurance under the Software Assurance Research Program, aims to address these problems by: Improving the effectiveness of early life-cycle V&V activities to make their benefits more attractive to team leads. Specifically, we focus on software inspection, a proven method that can be applied to any software work product, long before executable code has been developed; Better communicating this effectiveness to software development teams, along with suggestions for parameters to improve in the future to increase effectiveness; Analyzing the impact of early life-cycle V&V on the effectiveness and cost required for late life-cycle V&V activities, such as testing, in order to make the tradeoffs more apparent. This white paper reports on an initial milestone in this work, the development of a preliminary model of inspection effectiveness across multiple NASA Centers. This model contributes toward reaching our project goals by: Allowing an examination of inspection parameters, across different types of projects and different work products, for an analysis of factors that impact defect detection effectiveness. Allowing a comparison of this NASA-specific model to existing recommendations in the literature regarding how to plan effective inspections. Forming a baseline model which can be extended to incorporate factors describing: the numbers and types of defects that are missed by inspections; how such defects flow downstream through software development phases; how effectively they can be caught by testing activities in the late stages of development. The model has been implemented in a prototype web-enabled decision-support tool which allows developers to enter their inspection data and receive feedback based on a comparison against the model. The tool also allows users to access reusable materials (such as checklists) from projects included in the baseline. Both the tool itself and the model underlying it will continue to be extended throughout the remainder of this initiative. As results of analyzing inspection effectiveness for defect containment are determined, they can be shared via the tool and also via updates to existing training courses on metrics and software inspections. Moreover, the tool will help satisfy key CMMI requirements for the NASA Centers, as it will enable NASA to take a global view across peer review results for various types of projects to identify systemic problems. This analysis can result in continuous improvements to the approach to verification.

Shull, Forrest↗

DOE OSTI2025

Diffusion Codes: Self-Correction from Small(er)-Set Expansion with Tunable Non-locality

Optimal constructions of classical LDPC codes can be obtained by choosing the Tanner graph uniformly at random among biregular graphs. We introduce a class of codes that we call ``diffusion codes'', defined by placing each edge connecting bits and checks on some graph, and acting on that graph with a random SWAP network. By tuning the depth of the SWAP network, we can tune a tradeoff between the amount of randomness -- and hence the optimality of code parameters -- and locality with respect to the underlying graph. For diffusion codes defined on the cycle graph, if the SWAP network has depth $\sim Tn$ with $T> n^{2β}$ for arbitrary $β>0$, then we prove that almost surely the Tanner graph is a lossless ``smaller set'' vertex expander for small sets up size $δ\sim \sqrt T \sim n^β$, with bounded bit and check degree. At the same time, the geometric size of the largest stabilizer is bounded by $\sqrt T$ in graph distance. We argue, based on physical intuition, that this result should hold more generally on arbitrary graphs. By taking hypergraph products of these classical codes we obtain quantum LDPC codes defined on the torus with smaller-set boundary and co-boundary expansion and the same expansion/locality tradeoffs as for the classical codes. These codes are self-correcting and admit single-shot decoding, while having the geometric size of the stabilizer growing as an arbitrarily small power law. Our proof technique establishes mixing of a random SWAP network on small subsystems at times scaling with only the subsystem size, which may be of independent interest.

Combinatorics (math.CO)↗

DOE OSTI2025

Extending TOUGH + HYDRATE with a parallel particle transport simulator: numerical investigation of sand production during gas production from hydrate deposits

A new parallel code for simulating particle transport in porous media is integrated with the TOUGH + HYDRATE simulator to investigate sand production associated with gas production from unconsolidated gas hydrate-bearing sediments (HBS). Here, the parallel coupled simulator is named THMPT and uses the integral finite difference method to describe the Darcian and non-Darcian flow of fluids and heat transport, the finite element method to describe the associated geomechanical changes, and the discrete element method to track the trajectory of individual sand particles within the HBS. The THMPT simulator is written in Fortran, incorporates multiple optimized algorithms, and can comprehensively address the coupled flow, thermal, chemical, geomechanical, and particle transport processes that characterize the system behaviors during gas production from HBS. The simulator can capture all processes involved in sand particle transport in porous media, including sand detachment, collision, clogging (i.e., bridging), and migration. A benchmark case study of sand production in the course of depressurization-induced gas production from a representative HBS reveals various distinct microscopic particle migration mechanisms and the adverse impact of sand particle detachment, transport, and clogging. The numerical investigation also examines the effect of bottomhole pressure on mitigating sand production. The simulation results indicate that sand clogging near the wellbore significantly reduces permeability, decreasing gas production by at least 50%. Lastly, the efficiency of gravel packing in mitigating sand production is numerically evaluated, revealing that the structure of the porous media appears to profoundly influence the macroscopic motion behavior of sand particles and sand clogging characteristics.

discrete element method↗

DOE OSTI2023

PARFUME/BISON Fission Product Release Predictions versus AGR-3/4 Heating Test Measurements

The fuel performance modeling codes PARFUME (PARticle FUel ModEl) and BISON were used to predict the release of fission products silver, cesium, and strontium from as-irradiated fuel compacts containing tristructural isotropic (TRISO) coated particles during heating tests post irradiation. The AGR-3/4 fuel compacts were irradiated as part of the third and fourth series of planned experiments to support the Advanced Gas Reactor (AGR) program. The heating tests were conducted at temperatures between 1200°C and 1700°C to simulate reactor accident conditions. The measured fission product release fractions from the heating tests were compared to modeling predictions calculated by PARFUME and BISON to evaluate how the codes compare to experimental results. Comparisons between the experimental measured fission product release fractions from silver, cesium and strontium indicate that both modeling codes overpredict the fission product release fractions demonstrating that the diffusivities used in the codes are overestimated. This results in a conservative estimate predicted by the codes when evaluating the fission product release relative to experimental data as it pertains to silver, cesium, and strontium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗