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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

IER-407 CED-3b Rev-1: Experiment Execution Report for the Inherently Safe Subcritical Assembly (ISSA) Subcritical Measurements

This set of benchmark subcritical multiplicity experiments was conducted at the ISSA experiment center of Lawrence Livermore National Laboratory. The purpose of these subcritical experiments, as described in the ISSA final design report, was to measure fission neutrons by collecting time-tagged data corresponding to a maximum multiplication of approximately 20. The fission source for this experiment was Materials Test Reactor (MTR)-type highly enriched uranium fuel assembly, which is composed of nineteen fuel plates. One, two, four, six and nine ISSA fuel assemblies were closely packed and loaded inside a support fixture assembly and immersed in water. Four 3 He proportional counters were placed around the fuel assemblies, and list-mode experimental data was taken. Additionally, efficiency calibration measurements with calibrated neutron sources were conducted. The LLNL developed codes BIGFIT and OSANTI RESTART will be used to evaluate the measured data and calculate the experimental multiplication.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

The Source Physics Experiment (SPE) Science Plan (Version 2.4c)

The Source Physics Experiment (SPE) series is a long-term NNSA research and development effort designed to improve U.S. arms control and nuclear nonproliferation verification and monitoring capabilities. The findings from the SPE will advance the United States’ nuclear explosion monitoring capabilities, particularly with respect to detection, discrimination and determination of yields associated with small nuclear explosions that can be lost amid the noisy seismo-acoustic background from other sources. The data generated from the SPE, a series of well-designed and recorded chemical explosions, will contribute to the development and validation of first-principles explosive source generated seismo-acoustic modeling codes. These codes will then facilitate the update of semi-empirical methods, currently based on historic test site data, such that key explosion observables can be reproduced, thus improving confidence in nuclear test monitoring in new areas and/or under novel emplacement conditions. The overall SPE project is comprised of both the development of the new explosion simulation codes and the chemical explosion test series. The chemical explosion test series will generate the empirical data required to both develop and validate the new simulation codes.

58 GEOSCIENCES↗
DOE OSTI2019

Final Report on the NA-22 sponsored project from FY17-19: Next-Generation Correlated Fission Event Simulations

Through this multi-organization correlated fission physics research and development project, the CGMF and FREYA fission event generators have been implemented into the MCNP6.2 code and released to the public while a variety of dedicated differential experiments on correlated fission signatures have been performed to help validate the complex fission theory and physics implemented in these codes. In addition to enabling these new capabilities, a multitude of efforts in modeling and transport simulation has been directed toward a variety of applications including general nuclear nonproliferation, subcritical neutron multiplication, and nuclear criticality safety applications. While there is still much more to be done in the area of correlated fission physics, including the study of b-delayed fission observables, more robust validation and an extension into more application spaces, one of the key successes of this project can be summarized as the delivery of a newly demonstrated and consistently integrated simulation capability spanning several complex nuclear physics codes. From the special nuclear materials source term to the radiation transport to the time-coincident detector response modeling, new and existing users around the world, especially throughout the nuclear nonproliferation communities, can now begin to model these kinds of highly complex special nuclear material applications. Another successful aspect of this project included fruitful collaborations, mentoring opportunities and community outreach. One extended collaboration workshop was held in Santa Fe, NM in March 2017. Two other limited collaboration meetings took place including a brief gathering during the mid-project Schubert review at LANL and a single all-day special session on “Correlated Fission Physics, Transport and Applications” held during the 2019 Annual Meeting of the Institute of Nuclear Materials Management (INMM) in Palm Desert, CA. Finally, as part of this project, we have mentored 14 undergraduate students, PhD candidates, and postdoctoral researchers listed in Appendix A. The remainder of this report contains detailed information followed by highlights of the goals and accomplishments in Appendix B broken down by task within this project.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Demonstration of Comprehensive Ex-Vessel Fluence Capability

Several recent developments in the Consortium for Advanced Simulation of Light Water Reactors’ (CASL) Virtual Environment for Reactor Applications (VERA) were tested to highlight its capability to perform ex-vessel fluence and reaction rate calculations. VERA offers unique capabilities for integrating the deterministic neutronics code, MPACT, with Shift, a Monte Carlo code, to perform high-fidelity in-core and ex-core radiation transport. Applications such as pressure vessel fluence, ex-core detector response, and coupon irradiation analyses take advantage of this coupling. For these applications, MPACT performs the in-core radiation transport with temperature feedback and isotopic depletion through the direct coupling with the CTF subchannel thermal-hydraulics code. Then, MPACT provides the fission source to Shift for a follow-on fixed source radiation transport calculation that tallies all the ex-core responses of interest for each time-dependent statepoint. The variance reduction method, CADIS, which is implemented in Shift, allows for efficient performance of ex-core transport for calculation of ex-core quantities of interest. This milestone report identifies limitations to the current methodology in place and showcases VERA’s current capability to model ex-core quantities of interest.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Prototyping a self-learning digital twin platform for personalized treatment in melanoma patients (Final Report)

We completed all the Milestones and disseminated results at the 2021 Computational Approaches for Cancer Workshop (CAFCW21) at the SuperComputing21 conference. As part of Milestone 1, we developed and implemented a prototype digital twin of metastatic melanoma patients, performed quality checks on the code and released it as open source. The work has directly driven major grant proposals by the team on computational digital twins and supporting software infrastructure, including a successful fellowship application by the PI. Work was lead by Paul Macklin (Contact PI, Indiana University), in collaboration with Ilya Shmulevich (PI, Institute for Systems Biology), Tina Hernandez-Boussard (PI, Stanford Univ.), Jeffrey Bryan (Co-I, University of Missouri), Snigdhansu Chatterjee (Co-I, University of Minnesota), and Mohammad Fallahi-Sichani (Co-I, U. of Virginia). Postdoctoral student Heber L. Rocha (Macklin lab, IU) performed intensive computational work, in collaboration with Senior Research Scientist Boris Aguilar (Shmulevich lab, ISB).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The Source Physics Experiment (SPE) Science Plan

The Source Physics Experiment (SPE) series is a long-term NNSA research and development effort designed to improve U.S. arms control and nuclear nonproliferation verification and monitoring capabilities. The findings from the SPE will advance the United States’ nuclear explosion monitoring capabilities, particularly with respect to detection, discrimination and determination of yields associated with small nuclear explosions that can be lost amid the noisy seismo-acoustic background from other sources. The data generated from the SPE, a series of well-designed and recorded chemical explosions, will contribute to the development and validation of first-principles explosive source generated seismo-acoustic modeling codes. These codes will then facilitate the update of semi-empirical methods, currently based on historic test site data, such that key explosion observables can be reproduced, thus improving confidence in nuclear test monitoring in new areas and/or under novel emplacement conditions. The overall SPE project is comprised of both the development of the new explosion simulation codes and the chemical explosion test series. The chemical explosion test series will generate the empirical data required to both develop and validate the new simulation codes.

58 GEOSCIENCES↗
DOE OSTI2017

The Implications of 3D Thermal Structure on 1D Atmospheric Retrieval

Using the atmospheric structure from a 3D global radiation-hydrodynamic simulation of HD 189733b and the open-source Bayesian Atmospheric Radiative Transfer (BART) code, we investigate the difference between the secondary-eclipse temperature structure produced with a 3D simulation and the best-fit 1D retrieved model. Synthetic data are generated by integrating the 3D models over the Spitzer , the Hubble Space Telescope ( HST ), and the James Web Space Telescope ( JWST ) bandpasses, covering the wavelength range between 1 and 11 μ m where most spectroscopically active species have pronounced features. Using the data from different observing instruments, we present detailed comparisons between the temperature–pressure profiles recovered by BART and those from the 3D simulations. We calculate several averages of the 3D thermal structure and explore which particular thermal profile matches the retrieved temperature structure. We implement two temperature parameterizations that are commonly used in retrieval to investigate different thermal profile shapes. To assess which part of the thermal structure is best constrained by the data, we generate contribution functions for our theoretical model and each of our retrieved models. Our conclusions are strongly affected by the spectral resolution of the instruments included, their wavelength coverage, and the number of data points combined. We also see some limitations in each of the temperature parametrizations, as they are not able to fully match the complex curvatures that are usually produced in hydrodynamic simulations. The results show that our 1D retrieval is recovering a temperature and pressure profile that most closely matches the arithmetic average of the 3D thermal structure. When we use a higher resolution, more data points, and a parametrized temperature profile that allows more flexibility in the middle part of the atmosphere, we find a better match between the retrieved temperature and pressure profile and the arithmetic average. The Spitzer and HST simulated observations sample deep parts of the planetary atmosphere and provide fewer constraints on the temperature and pressure profile, while the JWST observations sample the middle part of the atmosphere, providing a good match with the middle and most complex part of the arithmetic average of the 3D temperature structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Improved Coupling of Hydrodynamics and Nuclear Reactions via Spectral Deferred Corrections

© 2019. The American Astronomical Society. All rights reserved. Simulations in stellar astrophysics involve the coupling of hydrodynamics and nuclear reactions under a wide variety of conditions, from simmering convective flows to explosive nucleosynthesis. Numerical techniques such as operator splitting (most notably Strang splitting) are usually employed to couple the physical processes, but this can affect the accuracy of the simulation, particularly when the burning is vigorous. Furthermore, Strang splitting does not have a straightforward extension to higher-order integration in time. We present a new temporal integration strategy based on spectral deferred corrections, and describe the second- and fourth-order implementations in the open source, finite-volume, compressible hydrodynamics code Castro. One notable advantage to these schemes is that they combine standard low-order discretizations for individual physical processes in a way that achieves an arbitrarily high order of accuracy. We demonstrate the improved accuracy of the new methods on several test problems of increasing complexity.

Nucleosynthesis↗
DOE OSTI2022

Experimental observations of detached bow shock formation in the interaction of a laser-produced plasma with a magnetized obstacle

The magnetic field produced by planets with active dynamos, like the Earth, can exert sufficient pressure to oppose supersonic stellar wind plasmas, leading to the formation of a standing bow shock upstream of the magnetopause, or pressure-balance surface. Scaled laboratory experiments studying the interaction of an inflowing solar wind analog with a strong, external magnetic field are a promising new way to study magnetospheric physics and to complement existing models, although reaching regimes favorable for magnetized shock formation is experimentally challenging. This paper presents experimental evidence of the formation of a magnetized bow shock in the interaction of a supersonic, super-Alfvenic plasma with a strongly magnetized obstacle at the OMEGA laser facility. The solar wind analog is generated by the collision and subsequent expansion of two counter- propagating, laser-driven plasma plumes. The magnetized obstacle is a thin wire, driven with strong electrical currents. Hydrodynamic simulations using the FLASH code predict that the colliding plasma source meets the criteria for bow shock formation. Spatially resolved, optical Thomson scat- tering measures the electron number density, and optical emission lines provide a measurement of the plasma temperature, from which we infer the presence of a fast magnetosonic shock far upstream of the obstacle. Proton images provide a measure of large-scale features in the magnetic field topology, and reconstructed path-integrated magnetic field maps from these images suggest the formation of a bow shock upstream of the wire and as a transient magnetopause. We compare features in the reconstructed fields to two-dimensional MHD simulations of the system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Development Of A Parallel Performance Model For The THOR Neutral Particle Transport Code

The THOR neutral particle transport code enables simulation of complex geometries for various problems from reactor simulations to nuclear non-proliferation. It is undergoing a thorough V&V requiring computational efficiency. This has motivated various improvements including angular parallelization, outer iteration acceleration, and development of peripheral tools. For guiding future improvements to the code’s efficiency, better characterization of its parallel performance is useful. A parallel performance model (PPM) can be used to evaluate the benefits of modifications and to identify performance bottlenecks. Using INL’s Falcon HPC, the PPM development incorporates an evaluation of network communication behavior over heterogeneous links and a functional characterization of the per-cell/angle/group runtime of each major code component. After evaluating several possible sources of variability, this resulted in a communication model and a parallel portion model. The former’s accuracy is bounded by the variability of communication on Falcon while the latter has an error on the order of 1%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Thermal Stratification Modeling for Sodium-Cooled Fast Reactors: A Status Update

Thermal hydraulic behavior in the upper plenum of pool- type sodium-cooled fast reactors (SFRs) is a major concern, as many design challenges are concentrated in this region. As SFR designs aim for licensing and commercialization, it is important to accurately analyze and predict the thermal-hydraulic behavior in this region during accident scenarios, specifically thermal stratification. Thermal stratification models are currently a major source of uncertainty in most system codes for all types of power plants. Most system codes, including SAS4A/SASSYS-1, a system level code developed by Argonne National Laboratory (Argonne), use very coarse meshes that cannot capture the complexities of the stratification phenomena. While the commonly employed lumped-volume based models for thermal stratification are able to run in a matter of seconds, they result in approximate results and can only handle simple cases. Other 2-D and 3-D methods, such as computational fluid dynamics (CFD) models, can analyze simple configurations with higher fidelity, but come with a relatively large computational expense. Finding a modeling solution that is both accurate and computationally efficient has proven difficult. This paper provides details of a review and gap analysis of the various modeling approaches proposed to date and explores a path forward for future thermal stratification modeling efforts, with a focus on developing new models for the SAS4A/SASSYS-1 system code.

Morgan, Sarah↗
DOE OSTI2016

Preliminary Assessment of the Dose near the Shield Plug at Fukushima Daiichi Unit 2 (1F2)

Since the accident at Fukushima Daiichi on March 11, 2011, caused by the Great East Japan earthquake and subsequent tsunami, there have been significant coordinated international efforts to better understand the accident progression, phenomenology and consequences. Of particular note is the Organisation for Economic Cooperation and Development Nuclear Energy Agency's (OECD/NEA) Benchmark Study of the Accident at the Fukushima Daiichi Nuclear Power Plant (BSAF Project). Phase 1 of this ongoing effort focused on modeling the modeling of the three beyond design basis accidents at the site for the first six days of the accident. Phase 2 of the effort is a forensic effort and focuses on extending the accident simulations out to 21 days and assessing the consequences of the accident. This effort aims to inform the government of Japan and The Tokyo Electric Power Company (TEPCO)'s ongoing effort to decommission and decontaminate the site. One of the key questions posed by TEPCO in its efforts to decommission the site is the location of released radionuclides (RNs) that result in anomalously high dose rate measurements on and near the shield plugs of all three units. In this summary, we provide insight into the possible location of the source resulting in this high dose. Previous MELCOR accident progression analyses have predicted leakage of the containment through the drywell head, directly below the shield plug. Using this plausible accident scenario, MELCOR is able to predict the radionuclide source to the region below the shield plug and possible deposition amounts within the gaps of the shield plug. Using this predicted source and the transport and shielding code MCNP6 the dose in and around the shield plug of 1F2 was assessed. Unit 2 was chosen since the refueling bay is still intact and therefore a simpler initial problem compared to Units 1 and 3. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Estimating consistent biased source probabilities over arbitrary bins - 25621

This paper describes computational algorithms for estimating consistent biased source probabilities for the CADIS and FW-CADIS methods that are compatible with most of the general fixed-source capabilities of the MCNP continuous-energy transport code. The basic algorithm is a novel Monte Carlo sampling technique that enables the straightforward estimation of biased source probabilities over arbitrarily complex distribution trees. In recent work, a method has been developed for generating correct biased spatial source probabilities in the presence of rejection from an arbitrary number of geometry cells. Two numerical test problems that demonstrate the correctness of this new algorithm are presented, including a simplified model of a cooling water system with an N-17 neutron source. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Sensitivity Study of Multiscale and Phenomenological Elasto-Viscoplastic Grade 91 Material Models for Component-Scale Response

Many advanced nuclear reactor concepts currently being developed are targeting higher operating temperatures relative to the current fleet of light water nuclear reactors, for efficiency gains and other operational considerations. The design of high temperature structural components with reliable long-term operational performance will depend on material models that accurately capture the inelastic deformation mechanisms active in these environments. In this work, we perform a detailed parameter sensitivity analysis of two unified elasto-viscoplastic Grade 91 material models capable of capturing long term high temperature creep deformation. The first model is a phenomelogical material model from the Nuclear Engineering Material Library (NEML) developed at Argonne National Lab. The NEML model parameters and their uncertainty were fit to a range of Grade 91 experimental data using Bayesian Markov Chain Monte Carlo analysis. The second model is a LAROMance data-driven surrogate material model developed at Los Alamos National Lab. The LAROMance model is fit to a large database of responses produced by a mechanistic crystal plasticity based polycrystal model. Parameters for the LAROMance surrogate material model reflect the pedigree of the Grade 91 microstructure. Both material models have been integrated into the Grizzly code, based on the open-source MOOSE multiphysics simulation framework, to simulate both the progression of aging mechanisms and the effects of that aging on nuclear power plant structures. Grizzly is used analyze a three-dimensional Grade 91 piping system to compare the long-term inelastic response predicted by these two fundamentally different models and assess the sensitivity of the material model input parameters on this quantity of interest.

42 ENGINEERING↗
DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Simulation and mitigation of the magneto-Rayleigh-Taylor instabilities in Z-pinch gas discharge extreme ultraviolet plasma radiation sources

The development and use of a single-fluid two-temperature approximated 2-D Magneto-Hydrodynamics code is reported. Z-pinch dynamics and the evolution of Magneto-Rayleigh-Taylor (MRT) instabilities in a gas jet type Extreme Ultraviolet (EUV) source are investigated with this code. The implosion and stagnation processes of the Z-pinch dynamics and the influence of initial perturbations (single mode, multi- mode, and random seeds) on MRT instability are discussed in detail. In the case of single mode seeds, the simulation shows that the growth rates for mm-scale wavelengths up to 4 mm are between 0.05 and 0.065 ns{sup −1}. For multi-mode seeds, the mode coupling effect leads to a series of other harmonics, and complicates MRT instability evolution. For perturbation by random seeds, the modes evolve to longer wavelengths and finally converge to a mm-scale wavelength approximately 1 mm. MRT instabilities can also alter the pinch stagnation state and lead to temperature and density fluctuations along the Z axis, which eventually affects the homogeneity of the EUV radiation output. Finally, the simulation results are related to experimental results to discuss the mitigations of MRT instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Framework for Unified Systems Engineering and Design of Wind Plants (FUSED-Wind) cost models and case analyzer [SWR-14-25]

Framework for Unified Systems Engineering and Design of Wind Plants ( FUSED-Wind) is an open-source framework for multi-disciplinary optimisation and analysis (MDAO) of wind energy systems, developed jointly by DTU and NREL. The framework is designed as an extension to the NASA developed OpenMDAO, and defines key I/O elements and methods necessary for wiring together different simulation codes in order to achieve a system level analysis capability of wind turbine plants with multiple levels of fidelity. NREL and DTU have developed independent interfaces to their respective simulation codes and cost models (e.g. FAST/CCBlade, HAWC2/BECAS) with the aim of offering an environment where these codes can be used interchangeably. The open source nature of the framework enables third parties to develop interfaces to their own tools, either replacing or extending those offered by DTU and NREL.

Dykes, Katherine↗
DOE OSTI2017

A Spherical Active Coded Aperture for 4π Gamma-ray Imaging

Gamma-ray imaging facilitates the efficient detection, characterization, and localization of compact radioactive sources in cluttered environments. Fieldable detector systems employing active planar coded apertures have demonstrated broad energy sensitivity via both coded aperture and Compton imaging modalities. But, planar configurations suffer from a limited field-of-view, especially in the coded aperture mode. In order to improve upon this limitation, we introduce a novel design by rearranging the detectors into an active coded spherical configuration, resulting in a 4pi isotropic field-of-view for both coded aperture and Compton imaging. This work focuses on the low- energy coded aperture modality and the optimization techniques used to determine the optimal number and configuration of 1 cm 3 CdZnTe coplanar grid detectors on a 14 cm diameter sphere with 192 available detector locations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗