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DOE OSTI2021

MACHINE LEARNING BASED CHEMICAL EXPLOSIVE MODE ANALYSIS (ML-CEMA)

The software consists of a Machine Learning based Chemical Explosive Mode Analysis (ML-CEMA) tool for advanced computational flame diagnostics. CEMA, originally based on eigen-analysis of the local thermochemical system, is capable of identifying reaction fronts and limit phenomena such as auto-ignition and extinction in practical combustion systems, such as internal combustion engines and gas turbine combustors. However, the original CEMA is computationally expensive for large reaction mechanisms that are typically needed to describe fuel chemistry of practical large-hydrocarbon fuels. This novel ML-CEMA tool employs a ML technique to accelerate the eigen-analysis of the basic CEMA approach by orders of magnitude, thus making it suitable for practical fuels. In ML-CEMA,zero-dimensional (0D) reactors and one-dimensional (1D) premixed flames are first used to generate a large number of data points for neural network based ML training. The trained ML model is then used to perform CEMA prediction. This ML-CEMA tool has been demonstrated in canonical 0D and 1D configurations as well as highly-transient three-dimensional spray flames exhibiting multi-mode turbulent combustion, showing promising results. ML-CEMA, as a standalone tool, can be used for computationally-efficient diagnostics of massive datasets generated from both experiments and simulations. For example, based on spatially resolved measurements of a small set of reactive scalars(such as temperature, hydroxyl radical and formaldehyde), ML-CEMA can effectively identify flame fronts and rare events. ML-CEMA also provides a robust online or offline flame feature detection tool. When used for on-the-fly simulations, ML-CEMA further enables zone-adaptive combustion modeling, in which the predicted eigenvalue is used as a robust mode indicator for judicious assignment of locally-valid combustion models. This ML-CEMA based zone-adaptive model can lead to substantial computational cost savings when used for large-scale simulations of multi-mode combustion systems. Third Party Code Web Page to Download Code Web Page Location of Third Party License

Xu, Chao↗

NASA NTRS1983

Optical surface analysis code (OSAC)

A computer program for the evaluation of surface ripple effects on an optical system is discussed. The program consists of a modification of conventional ray tracing so that the effects of all roughness frequency scales on image quality can be analyzed. The code is designed to deal with image quality problems arising in connection with X-ray telescopes and near-normal incidence systems used in the infrared, visible, and near-UV parts of the spectrum. The emphasis of the program analysis is on narrow angle scattering and its effect on image quality. The intent is to provide the optical engineer with a measure of the sensitivity of image quality to various surface characteristics. The paper will highlight some of the unique modeling features of the code, and illustrate some system examples.

Noll, R. J.↗

DOE OSTI2021

Discovery of AMPX Thermal Scattering Law Processing Issue for Solid Moderators

The 2020 edition of The International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook includes a newly produced plastic-moderated evaluation, identified as PU-MET-MIXED-002 and referred to as PMM002. The 2021 edition should include another new plastic-moderated experiment, HEU-MET-THERM-004, referred to as HMT-004. These evaluations are of particular interest, as PMM-002 is moderated with polyethylene, and HMT-004 is moderated with polymethyl methacrylate (Lucite), allowing for investigation of the differences in the thermal scattering laws (TSLs) available for these materials. ENDF/B-VIII.0 includes newly produced data for 1 H-based scattering materials, including Lucite and yttrium hydride. Other available 1 H TSLs include polyethylene, light water, zirconium hydride. The unbound 1 H (free-gas) cross sections were also used. ENDF/B-VIII.0 also includes revisions made to the ENDF/B-VII.1 light water and polyethylene evaluations. Zirconium hydride was unchanged from ENDF/B-VII.1. As of this writing, there are no benchmarks included in the Verified, Archived Library of Inputs and Data (VALID) that are primarily moderated with any solid moderator, so validation that includes the PMM-002 and HMT-004 evaluations would expand the coverage to two new moderators. A study was undertaken at Oak Ridge National Laboratory with two purposes: to provide validation data based on systems that are primarily moderated with polyethylene and Lucite, and to demonstrate the reactivity changes that can result from use of different 1 H TSLs in these plastic-moderated systems. The first objective was mainly to test data and code for SCALE and AMPX, whereas the second objective was to provide useful data for practitioners on the potential variability of predicted $k_{eff}$ based on TSL changes. The use of an exactly correct TSL is often not possible given the materials involved (e.g., lubricants), but this study was intended to provide some indication of the magnitude of the changes among similar materials that can manifest through application of different TSLs in hydrogenous systems over a range of different neutron energy spectra. Unfortunately, the nominal $k_{eff}$ results exposed deviations between SCALE and Monte Carlo N-Particle (MCNP). Some of the results using different TSLs were also unexpected and difficult to explain. An investigation revealed a processing issue in AMPX that was caused by an ambiguous description of the data for incoherent elastic scattering in the ENDF manual. This issue is discussed in detail in a SCALE User Notification, and it affects some solid moderators, but it does not apply to 1 H bound in water. This issue highlights the importance of validating all TSLs used in safety analysis calculations. The remainder of this paper provides a more detailed examination of the results that triggered the investigation and a summary of the findings of that investigation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2001

Overview of the NCC

A multi-disciplinary design/analysis tool for combustion systems is critical for optimizing the low-emission, high-performance combustor design process. Based on discussions between then NASA Lewis Research Center and the jet engine companies, an industry-government team was formed in early 1995 to develop the National Combustion Code (NCC), which is an integrated system of computer codes for the design and analysis of combustion systems. NCC has advanced features that address the need to meet designer's requirements such as "assured accuracy", "fast turnaround", and "acceptable cost". The NCC development team is comprised of Allison Engine Company (Allison), CFD Research Corporation (CFDRC), GE Aircraft Engines (GEAE), NASA Glenn Research Center (LeRC), and Pratt & Whitney (P&W). The "unstructured mesh" capability and "parallel computing" are fundamental features of NCC from its inception. The NCC system is composed of a set of "elements" which includes grid generator, main flow solver, turbulence module, turbulence and chemistry interaction module, chemistry module, spray module, radiation heat transfer module, data visualization module, and a post-processor for evaluating engine performance parameters. Each element may have contributions from several team members. Such a multi-source multi-element system needs to be integrated in a way that facilitates inter-module data communication, flexibility in module selection, and ease of integration. The development of the NCC beta version was essentially completed in June 1998. Technical details of the NCC elements are given in the Reference List. Elements such as the baseline flow solver, turbulence module, and the chemistry module, have been extensively validated; and their parallel performance on large-scale parallel systems has been evaluated and optimized. However the scalar PDF module and the Spray module, as well as their coupling with the baseline flow solver, were developed in a small-scale distributed computing environment. As a result, the validation of the NCC beta version as a whole was quite limited. Current effort has been focused on the validation of the integrated code and the evaluation/optimization of its overall performance on large-scale parallel systems.

Liu, Nan-Suey↗

DOE OSTI2020

Simulating coupled surface–subsurface flows with ParFlow v3.5.0: capabilities, applications, and ongoing development of an open-source, massively parallel, integrated hydrologic model

Surface flow and subsurface flow constitute a naturally linked hydrologic continuum that has not traditionally been simulated in an integrated fashion. Recognizing the interactions between these systems has encouraged the development of integrated hydrologic models (IHMs) capable of treating surface and subsurface systems as a single integrated resource. IHMs are dynamically evolving with improvements in technology, and the extent of their current capabilities are often only known to the developers and not general users. This article provides an overview of the core functionality, capability, applications, and ongoing development of one open-source IHM, ParFlow. ParFlow is a parallel, integrated, hydrologic model that simulates surface and subsurface flows. ParFlow solves the Richards equation for three-dimensional variably saturated groundwater flow and the two-dimensional kinematic wave approximation of the shallow water equations for overland flow. The model employs a conservative centered finite-difference scheme and a conservative finite-volume method for subsurface flow and transport, respectively. ParFlow uses multigrid-preconditioned Krylov and Newton–Krylov methods to solve the linear and nonlinear systems within each time step of the flow simulations. The code has demonstrated very efficient parallel solution capabilities. ParFlow has been coupled to geochemical reaction, land surface (e.g., the Common Land Model), and atmospheric models to study the interactions among the subsurface, land surface, and atmosphere systems across different spatial scales. This overview focuses on the current capabilities of the code, the core simulation engine, and the primary couplings of the subsurface model to other codes, taking a high-level perspective.

58 GEOSCIENCES↗

DOE OSTI2024

Approximate Quantum Codes From Long Wormholes

We discuss families of approximate quantum error correcting codes which arise as the nearly-degenerate ground states of certain quantum many-body Hamiltonians composed of non-commuting terms. For exact codes, the conditions for error correction can be formulated in terms of the vanishing of a two-sided mutual information in a low-temperature thermofield double state. We consider a notion of distance for approximate codes obtained by demanding that this mutual information instead be small, and we evaluate this mutual information for the SYK model and for a family of low-rank SYK models. After an extrapolation to nearly zero temperature, we find that both kinds of models produce fermionic codes with constant rate as the number, N , of fermions goes to infinity. For SYK, the distance scales as N 1 / 2 , and for low-rank SYK, the distance can be arbitrarily close to linear scaling, e.g. N .99 , while maintaining a constant rate. We also consider an analog of the no low-energy trivial states property which we dub the no low-energy adiabatically accessible states property and show that these models do have low-energy states that can be prepared adiabatically in a time that does not scale with system size N . We discuss a holographic model of these codes in which the large code distance is a consequence of the emergence of a long wormhole geometry in a simple model of quantum gravity.

Physics↗

DOE OSTI2020

The Minos Computing Library: Efficient Parallel Programming for Extremely Heterogeneous Systems

Hardware specialization has become the silver bullet to achieve efficient high performance, from Systems-on-Chip systems, where hardware specialization can be ``extreme'', to large-scale HPC systems. As the complexity of the systems increases, so does the complexity of programming such architectures in a portable way. This work introduces the Minos Computing Library (MCL), as system software, programming model, and programming model runtime that facilitate programming extremely heterogeneous systems. MCL supports the execution of several multi-threaded applications within the same compute node, performs asynchronous execution of application tasks, efficiently balances computation across hardware resources, and provides performance portability. We show that code developed on a personal desktop automatically scales up to fully utilize powerful workstations with 8 GPUs and down to power-efficient embedded systems. MCL provides up to 17.5x speedup over OpenCL on NVIDIA DGX-1 systems and up to 1.88x speedup on single-GPU systems. In multi-application workloads, MCL dynamically resource allocation provides up to 2.43x performance improvement over manual, static allocation of computing resources.

Gioiosa, Roberto↗

DOE OSTI2024

Structural complexity of snapshots of two-dimensional Fermi-Hubbard systems

The development of quantum gas microscopy for two-dimensional optical lattices has provided an unparalleled tool to study the Fermi-Hubbard model (FHM) with ultracold atoms. Spin-resolved projective measurements, or snapshots, have played a significant role in quantifying correlation functions, theory verification, and thus the uncovering of underlying physical phenomena such as antiferromagnetism at commensurate filling on bipartite lattices and other charge and spin correlations, as well as dynamical properties at various densities. Here we employ a recent concept, the multiscale structural complexity, and show that when computed for the snapshots (of single spin species, local moments, or total density) it can provide a theory-free property, immediately accessible to experiments. Specifically, after benchmarking results for Ising and $XY$ models, we study the structural complexity of snapshots of the repulsive FHM in the two-dimensional square lattice as a function of doping and temperature. We generate projective measurements using determinant quantum Monte Carlo and compare their complexities against those from the experiment. We demonstrate that these complexities are linked to relevant physical observables such as the entropy and double occupancy. Their behaviors capture the development of correlations and relevant length scales in the system. Furthermore, we provide an open-source code in python which can be implemented into data analysis routines in experimental settings for the square lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1990

Simplified Correlator For Ranging Codes

Improved correlating subsystem of pseudorandom-code ranging system made possible by advent of fast, custom-made, very-large-scale integrated circuits. Performs far fewer arithmetical operations, contains much less specialized analog and digital circuitry, and used with large number of different codes.

Tausworthe, R. C.↗

NASA NTRS2017

Ice Crystal Icing Research at NASA

Ice crystals found at high altitude near convective clouds are known to cause jet engine power-loss events. These events occur due to ice crystals entering a propulsion systems core flowpath and accreting ice resulting in events such as uncommanded loss of thrust (rollback), engine stall, surge, and damage due to ice shedding. As part of a community with a growing need to understand the underlying physics of ice crystal icing, NASA has been performing experimental efforts aimed at providing datasets that can be used to generate models to predict the ice accretion inside current and future engine designs. Fundamental icing physics studies on particle impacts, accretion on a single airfoil, and ice accretions observed during a rollback event inside a full-scale engine in the Propulsion Systems Laboratory are summarized. Low fidelity code development using the results from the engine tests which identify key parameters for ice accretion risk and the development of high fidelity codes are described. These activities have been conducted internal to NASA and through collaboration efforts with industry, academia, and other government agencies. The details of the research activities and progress made to date in addressing ice crystal icing research challenges are discussed.

icing↗

NASA NTRS2017

Ice Crystal Icing Research at NASA

upwind schemes↗

NASA NTRS2017

Ice Crystal Icing Research at NASA

Ice crystals found at high altitude near convective clouds are known to cause jet engine power-loss events. These events occur due to ice crystals entering a propulsion system's core flowpath and accreting ice resulting in events such as uncommanded loss of thrust (rollback), engine stall, surge, and damage due to ice shedding. As part of a community with a growing need to understand the underlying physics of ice crystal icing, NASA has been performing experimental efforts aimed at providing datasets that can be used to generate models to predict the ice accretion inside current and future engine designs. Fundamental icing physics studies on particle impacts, accretion on a single airfoil, and ice accretions observed during a rollback event inside a full-scale engine in the Propulsion Systems Laboratory are summarized. Low fidelity code development using the results from the engine tests which identify key parameters for ice accretion risk and the development of high fidelity codes are described. These activities have been conducted internal to NASA and through collaboration efforts with industry, academia, and other government agencies. The details of the research activities and progress made to date in addressing ice crystal icing research challenges are discussed.

crysta↗

NASA NTRS2009

Technology Infusion of CodeSonar into the Space Network Ground Segment

This slide presentation reviews the applicability of CodeSonar to the Space Network software. CodeSonar is a commercial off the shelf system that analyzes programs written in C, C++ or Ada for defects in the code. Software engineers use CodeSonar results as an input to the existing source code inspection process. The study is focused on large scale software developed using formal processes. The systems studied are mission critical in nature but some use commodity computer systems.

Benson, Markland J.↗

DOE OSTI2023

Efficient multi-scale representation of visual objects using a biologically plausible spike-latency code and winner-take-all inhibition

Deep neural networks have surpassed human performance in key visual challenges such as object recognition, but require a large amount of energy, computation, and memory. In contrast, spiking neural networks (SNNs) have the potential to improve both the efficiency and biological plausibility of object recognition systems. Here we present a SNN model that uses spike-latency coding and winner-take-all inhibition (WTA-I) to efficiently represent visual stimuli using multi-scale parallel processing. Mimicking neuronal response properties in early visual cortex, images were preprocessed with three different spatial frequency (SF) channels, before they were fed to a layer of spiking neurons whose synaptic weights were updated using spike-timing-dependent-plasticity. We investigate how the quality of the represented objects changes under different SF bands and WTA-I schemes. We demonstrate that a network of 200 spiking neurons tuned to three SFs can efficiently represent objects with as little as 15 spikes per neuron. Furthermore, studying how core object recognition may be implemented using biologically plausible learning rules in SNNs may not only further our understanding of the brain, but also lead to novel and efficient artificial vision systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Thermal Neutron Scattering Cross Sections for Graphitic Amorphous Carbon

Carbon materials are commonly found in both nuclear reactors and experimental systems. Various carbon structures occur in nuclear applications ranging from crystalline and nuclear graphite to the amorphous carbon seen in next-generation advanced reactor designs. Amorphous carbon is based on a randomized graphite-like structure and offers the unique ability to disperse impurities throughout the bulk composition. A graphite-like amorphous carbon system was modeled using the classical molecular dynamics (MD) code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). An improved version of the temperature-dependent Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used to model the carbon-carbon atomic interactions for the temperature at 300 K along with densities 1.60, 1.70, 1.85, and 2.23 g/cm 3 . From the normalized velocity autocorrelation function (VACF), the phonon density of state (DOS) was then calculated as the Fourier transform of the normalized VACF. This DOS was then used as the primary input for the evaluation of the thermal scattering law (TSL, i.e. S(α,β)) and associated neutron thermal scattering cross sections. The TSL was analyzed using the Full Law Analysis Scattering System Hub (FLASSH). The amorphous structure results in shifts of the phonon DOS to lower energy modes than typically displayed for ideal crystalline graphite. This impact on the DOS is directly reflected in the TSL. Furthermore, the typical features and the optical graphitic peak at 0.25 eV for the ideal graphite DOS disappear for graphite-like amorphous carbon, which shows good agreement with the expected structure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Thermal neutron scattering cross sections for amorphous carbon

Carbon materials are commonly found in both nuclear reactors and experimental systems. Various carbon structures occur in nuclear applications ranging from crystalline and nuclear graphite to the amorphous carbon seen in next-generation advanced reactor designs. Amorphous carbon is based on a randomized graphite-like structure and offers the unique ability to disperse impurities throughout the bulk composition. A graphite-like amorphous carbon system was modeled using the classical molecular dynamics (MD) code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). An improved version of the temperature-dependent Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used to model the carbon-carbon atomic interactions for the temperature at 300 K along with densities 1.60, 1.70, 1.85, and 2.23 g/cm{sup 3}. From the normalized velocity autocorrelation function (VACF), the phonon density of state (DOS) was then calculated as the Fourier transform of the normalized VACF. This DOS was then used as the primary input for the evaluation of the thermal scattering law (TSL, i.e. S(α,β)) and associated neutron thermal scattering cross sections. The TSL was analyzed using the Full Law Analysis Scattering System Hub (FLASSH). The amorphous structure results in shifts of the phonon DOS to lower energy modes than typically displayed for ideal crystalline graphite. This impact on the DOS is directly reflected in the TSL. Furthermore, the typical optical peak at 0.25 eV for the ideal graphite disappears for amorphous carbon, in good agreement with the expected structure. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Scaling for Nuclear Reactor System: Overview

A scaling analysis is essential for predicting the behavior of a reactor system under various operating conditions, as well as for ensuring safe and reliable experimentation and adequate dataset generation for supporting the system code model development and assessment in accordance with USNRC guidelines 1.203. Testing and modeling can be carried out at various scales, from small test units to full-scale reactors, to validate the predictions produced by the analysis. However, due to the cost and challenges associated with full-scale testing, the nuclear industry uses scaled test facilities—integral effect test (IET) and separate effect test (SET)—to identify potential design issues and optimize the design to ensure regulatory compliance for safer operation and anticipated accident management. In general, IET facilities are non-nuclear thermal hydraulics test facilities. In contrast, SET facilities can be non-nuclear testing (e.g., steam generator, containment, pump system SETs) and nuclear testing (mostly fuel-material irradiation testing). IETs are used to study the system-level thermal-hydraulic behavior of the reactor coolant system (RCS) under different anticipated operational occurrences (AOOs) and design basis accidents (DBAs) such as loss-of-coolant-accident (LOCA) and loss-of-power (i.e., station blackout) and loss-of-flow (i.e., failure of RCS pump). Several LOCA scenarios could happen in reactor DBAs, such as main steam line break (MSLB), SG tube rapture (SGTR), break in direct vessel injection (DVI), and other small breaks LOCA. Scaling analysis determines the appropriate size and operating conditions for the test facility. This involves analyzing the system's thermal-hydraulic behavior at different scales and identifying the key parameters that affect the thermal-hydraulic behavior of the reactor. These key parameters can be identified so that the scaled facility can replicate the expected conditions in a prototypical setting. The scaled facility can simulate the same flow rates, pressure gradients, heat transfer coefficients, and fluid properties as the prototype. Scaling analysis is used to ensure that the results from these tests can be scaled up to predict the behavior of a full-scale prototype with an acceptable range of scaling distortions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Update of the Nuclear Criticality Slide Rule Calculations: Plutonium systems – Delayed Fission Gamma

IRSN (France), LLNL (USA) and ORNL (USA) began a long-term collaboration effort in 2015 to update the nuclear criticality Slide Rule for the emergency response to a nuclear criticality accident. The Slide Rule permits the estimation of neutron and gamma dose rates and integrated doses based upon estimated fission yields, as a function of distance from the fission source, and time after criticality accidents for different critical systems. This paper presents results from the fourth phase of the current update of the Slide Rule project, in which delayed fission-product gamma (DFG) dose rates of unreflected plutonium critical systems were compared by several modern 3D radiation transport codes (MCNP, COG, SCALE), using updated flux-to-dose conversion factors. Dose rates are calculated for fissile material at five moderation ratios (H/Pu), at 1 m above the ground as a function of distance (between 30 cm and 1,200 m) from the external surface of the source to the center of the detector, and for periods between 1 s and 1,000 min after the critical instantaneous event. Further efforts have been devoted to the determination of the delayed gamma source, by comparing the time-dependent energy spectra obtained from several methods. Overall, DFG dose rates calculated by each participant led to consistent results. Extra effort is under way to identify the cause of the remaining differences, by comparing precisely the gamma source, and particularly nuclides inventories.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗