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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Measurements and simulations of the cosmic-ray-induced neutron background

The cosmic-ray-induced neutron background at ground level has been measured and simulated in conjunction with EJ-309 organic liquid scintillators with an approximate deposited energy range of 0.5–6 MeV. Specifically, the pulse height distributions, net neutron count rates, and angular dependences were obtained. The simulations were carried out using the Monte Carlo transport code MCNPX-PoliMi combined with the (Cosmic-Ray Shower Generator) CRY source subroutine that returns secondary particles produced by cosmic rays. A scaling formula from literature was also implemented in the simulation. The angular dependence of the neutron count rate was measured by collimating the liquid scintillator with polyethylene to attain 18° angular resolution from 0° downwards to 72° horizontally. The neutron count rate was measured to be 23.10±1.69 h -1 sr -1 at 0°, and 7.20±0.78 h -1 sr -1 at 72°. The simulations and measurements compare well and show similar cosine anisotropy for the angular distribution. Finally, the study thus shows that the neutron background response in detector systems can be efficiently and accurately simulated using the procedures described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Characterization of a mixed high-energy spallation neutron–proton field using monoisotopic activation detectors

In this paper, we used monoisotopic Co, Au, and Bi threshold activation detectors to characterize the high-energy ( > 5 MeV) portion of a mixed spallation neutron–proton (n/p) field. The field was produced by irradiating the natural uranium target–blanket subcritical assembly Quinta with 660-MeV protons from Phasotron accelerator at the Joint Institute for Nuclear Research (JINR) in Dubna. Experimental yields of the (n,x) and (p,x) reactions were compared to the calculated reaction rates, which represent the convolution of particle flux and reaction cross section. The flux was simulated using the radiation transport code MCNPX 2.7.0, and the cross sections were extracted from the following three sources: the intranuclear cascade model INCL4.2, the phenomenological spherical optical model from TALYS-1.8, and the evaluated nuclear data file TENDL-2015. We show that, in most cases, the evaluated data provide a closer agreement with the experimental data in comparison with INCL4.2 model, which is an integral part of MCNPX. Finally, our results bring a contribution to those fields of physics research that utilize computer prediction of neutron generation in the energy range of tens to hundreds MeV, such as the medical radioisotope production, radiation shielding of spallation neutron sources, and nuclear transmutation in accelerator-driven systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Polyethylene density uncertainty in the simulation of neutron detectors

Simulations with the Monte Carlo N-Particle® (MCNP®) code are frequently used to study neutron coincidence counters for international safeguards. Reducing sources of uncertainty enables more accurate simulations, which reduces the need for expensive or impossible measurements. Accurately specifying the density of polyethylene is crucial for accurate simulations. The density of polyethylene ranges from 0.88 to 0.97 g/cm 3 and high-density polyethylene (HDPE) ranges from about 0.944 to 0.965 g/cm 3 . The density of a specific detector should be measured exactly for the best simulations. Here, the density of the blue/white Active Well Coincidence Counter (AWCC) bulk polyethylene was measured to be 0.9594 +- 0.0013 g/cm 3 at 1-sigma confidence. The density was calculated from repeated measurements of the various polyethylene dimensions for volume, and weighing the polyethylene for the mass. The AWCC neutron detection efficiency was simulated for each polyethylene density. The relative range of efficiencies (3σ) was 3.4% for unspecified polyethylene, 0.9% for HDPE, and 0.3% for the measured density. The impact of modeling small features such as screws was also studied and was found to be a negligible 0.2%. Measuring polyethylene density can reduce its role in uncertainty from one of the largest to one of the smallest contributors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Linear phase distribution of acoustical vortices

Linear phase distribution of phase-coded acoustical vortices was theoretically investigated based on the radiation theory of point source, and then confirmed by experimental measurements. With the proposed criterion of positive phase slope, the possibility of constructing linear circular phase distributions is demonstrated to be determined by source parameters. Improved phase linearity can be achieved at larger source number, lower frequency, smaller vortex radius, and/or longer axial distance. Good agreements are observed between numerical simulations and measurement results for circular phase distributions. The favorable results confirm the feasibility of precise phase control for acoustical vortices and suggest potential applications in particle manipulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

PIAFS: A 2D nonlinear hydrodynamics code to model gaseous optics

The survivability of final optics is expected to be a major challenge for all future inertial fusion energy concepts. Due to their higher damage threshold, gaseous optics have been identified as a promising solution to this problem. Gaseous optics can be created through the photoabsorption of spatially modulated UV light, which induces various chemical processes that heat the gas. This heating leads to a pressure perturbation, which in turn launches a density perturbation that can imprint a refractive index modulation such as a grating. In this article, we introduce a parallel C/C++ code to simulate gaseous optics. PIAFS2D is a high-order conservative finite-difference code to solve the compressible Navier–Stokes equations along with the photochemical heating sources on Cartesian grids. The simulations are validated by the linear theory derived in a previous paper [Michel et al., Phys. Rev. Appl. 22, 024014 (2024)]. For larger perturbations, the behavior of the system—particularly the evolution of the generated acoustic wave—demonstrates strong nonlinearity. PIAFS2D allows the study of nonlinear behaviors and can be used for the design of high-efficiency gaseous optics elements in realistic experimental conditions.

Oudin, A. [Lawrence Livermore National Laboratory ↗
DOE OSTI2013

THE PAndAS VIEW OF THE ANDROMEDA SATELLITE SYSTEM. I. A BAYESIAN SEARCH FOR DWARF GALAXIES USING SPATIAL AND COLOR-MAGNITUDE INFORMATION

We present a generic algorithm to search for dwarf galaxies in photometric catalogs and apply it to the Pan-Andromeda Archaeological Survey (PAndAS). The algorithm is developed in a Bayesian framework and, contrary to most dwarf galaxy search codes, makes use of both the spatial and color-magnitude information of sources in a probabilistic approach. Accounting for the significant contamination from the Milky Way foreground and from the structured stellar halo of the Andromeda galaxy, we recover all known dwarf galaxies in the PAndAS footprint with high significance, even for the least luminous ones. Some Andromeda globular clusters are also recovered and, in one case, discovered. We publish a list of the 143 most significant detections yielded by the algorithm. The combined properties of the 39 most significant isolated detections show hints that at least some of these trace genuine dwarf galaxies, too faint to be individually detected. Follow-up observations by the community are mandatory to establish which are real members of the Andromeda satellite system. The search technique presented here will be used in an upcoming contribution to determine the PAndAS completeness limits for dwarf galaxies. Although here tuned to the search of dwarf galaxies in the PAndAS data, the algorithm can easily be adapted to the search for any localized overdensity whose properties can be modeled reliably in the parameter space of any catalog.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

3D inpatient dose reconstruction from the PET-CT imaging of {sup 90}Y microspheres for metastatic cancer to the liver: Feasibility study

Purpose: The introduction of radioembolization with microspheres represents a significant step forward in the treatment of patients with metastatic disease to the liver. This technique uses semiempirical formulae based on body surface area or liver and target volumes to calculate the required total activity for a given patient. However, this treatment modality lacks extremely important information, which is the three-dimensional (3D) dose delivered by microspheres to different organs after their administration. The absence of this information dramatically limits the clinical efficacy of this modality, specifically the predictive power of the treatment. Therefore, the aim of this study is to develop a 3D dose calculation technique that is based on the PET imaging of the infused microspheres.Methods: The Fluka Monte Carlo code was used to calculate the voxel dose kernel for {sup 90}Y source with voxel size equal to that of the PET scan. The measured PET activity distribution was converted to total activity distribution for the subsequent convolution with the voxel dose kernel to obtain the 3D dose distribution. In addition, dose-volume histograms were generated to analyze the dose to the tumor and critical structures.Results: The 3D inpatient dose distribution can be reconstructed from the PET data of a patient scanned after the infusion of microspheres. A total of seven patients have been analyzed so far using the proposed reconstruction method. Four patients underwent treatment with SIR-Spheres for liver metastases from colorectal cancer and three patients were treated with Therasphere for hepatocellular cancer. A total of 14 target tumors were contoured on post-treatment PET-CT scans for dosimetric evaluation. Mean prescription activity was 1.7 GBq (range: 0.58–3.8 GBq). The resulting mean maximum measured dose to targets was 167 Gy (range: 71–311 Gy). Mean minimum dose to 70% of target (D70) was 68 Gy (range: 25–155 Gy). Mean minimum dose to 90% of target (D90) was 53 Gy (range: 13–125 Gy).Conclusions: A three-dimensional inpatient dose reconstruction method has been developed that is based on the PET/CT data of a patient treated with {sup 90}Y microspheres. It allows for a complete description of the absorbed dose by the tumor and critical structures. It represents the first step in building predictive models for treatment outcomes for patients receiving this therapeutic modality as well as it allows for better analysis of patients' dose response and will ultimately improve future treatment administration.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

SU-F-T-367: Using PRIMO, a PENELOPE-Based Software, to Improve the Small Field Dosimetry of Linear Accelerators

Purpose: To calculate output correction factors for Varian Clinac 2100iX beams for seven small field detectors and use the values to determine the small field output factors for the linacs at Karolinska university hospital. Methods: Phase space files (psf) for square fields between 0.25cm and 10cm were calculated using the PENELOPE-based PRIMO software. The linac MC-model was tuned by comparing PRIMO-estimated and experimentally determined depth doses and lateral dose-profiles for 40cmx40cm fields. The calculated psf were used as radiation sources to calculate the correction factors of IBA and PTW detectors with the code penEasy/PENELOPE. Results: The optimal tuning parameters of the MClinac model in PRIMO were 5.4 MeV incident electron energy and zero energy spread, focal spot size and beam divergence. Correction factors obtained for the liquid ion chamber (PTW-T31018) are within 1% down to 0.5 cm fields. For unshielded diodes (IBA-EFD, IBA-SFD, PTW-T60017 and PTW-T60018) the corrections are up to 2% at intermediate fields (>1cm side), becoming down to −11% for fields smaller than 1cm. The shielded diode (IBA-PFD and PTW-T60016) corrections vary with field size from 0 to −4%. Volume averaging effects are found for most detectors in the presence of 0.25cm fields. Conclusion: Good agreement was found between correction factors based on PRIMO-generated psf and those from other publications. The calculated factors will be implemented in output factor measurements (using several detectors) in the clinic. PRIMO is a userfriendly general code capable of generating small field psf and can be used without having to code own linac geometries. It can therefore be used to improve the clinical dosimetry, especially in the commissioning of linear accelerators. Important dosimetry data, such as dose-profiles and output factors can be determined more accurately for a specific machine, geometry and setup by using PRIMO and having a MC-model of the detector used.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Trilinos: Enabling Scientific Computing across Diverse Hardware Architectures at Scale

Trilinos is a community-developed, open-source software framework that facilitates building large-scale, complex, multiscale, multiphysics simulation code bases for scientific and engineering problems. Since the Trilinos framework has undergone substantial changes to support new applications and new hardware architectures, this document is an update to “An Overview of the Trilinos project” by Heroux et al. (ACM Transactions on Mathematical Software, 31(3):397–423, 2005). It describes the design of Trilinos, introduces its new organization in product areas, and highlights established and new features available in Trilinos. Particular focus is put on the modernized software stack based on the Kokkos ecosystem to deliver performance portability across heterogeneous hardware architectures. This article also outlines the organization of the Trilinos community and the contribution model to help onboard interested users and contributors.

Heterogeneous Hardware Architectures↗
DOE OSTI2026

Multi-Artifact Analysis of Self-Admitted Technical Debt in Scientific Software

Context: Self-admitted technical debt (SATD) occurs when developers acknowledge shortcuts in code. In scientific software (SSW), such debt poses unique risks to the validity and reproducibility of results. Objective: This study aims to identify, categorize, and evaluate scientific debt, a specialized form of SATD in SSW, and assess the extent to which traditional SATD categories capture these domain-specific issues. Method: We conduct a multi-artifact analysis across code comments, commit messages, pull requests, and issue trackers from 23 open-source SSW projects. We construct and validate a curated dataset of scientific debt, develop a multi-source SATD classifier to guide SATD management, and conduct a practitioner validation to assess the practical relevance of scientific debt. Results: Our classifier performs strongly across 900,358 artifacts from 23 SSW projects. SATD is most prevalent in pull requests and issue trackers, underscoring the value of multi-artifact analysis. Models trained on traditional SATD often miss scientific debt, emphasizing the need for its explicit detection in SSW. Practitioner validation confirmed that scientific debt is both recognizable and useful in practice. Conclusions: Scientific debt represents a unique form of SATD in SSW that that is not adequately captured by traditional categories and requires specialized identification and management. Our dataset, classification analysis, and practitioner validation results provide the first formal multi-artifact perspective on scientific debt, highlighting the need for tailored SATD detection approaches in SSW.

Melin, Eric [Boise State University]↗
DOE OSTI2020

PFLOTRAN

PFLOTRAN is a GNU LGPL licensed code that simulates single phase water and multiphase (air, co2, water) flow, energy transport, geochemical reaction and biological reaction in the earth's subsurface environment. The problem may be discretized on structured and unstructured grids. The code is designed to run in parallel on supercomputers and leverages the open source PETSc library for solvers and data structures and open source HDF5 for binary file I/O. See www.pflotran.org and/or doc-dev.pflotran.org for further information. SAND2020-12161 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Hammond, Glenn↗
DOE OSTI2025

risingMicrobubbleLattice

This code is a simulation case to be run with OpenFOAM, an open-source computational fluid dynamics software. A gmsh mesh file is also included. Specifically, this simulation demonstrates the transport of a single microbubble rising through an ordered lattice due to an applied flow. The bubble deforms as it squeezes through the pores of the lattice. Is

Guo, Jack [Lawrence Livermore National Laboratory ↗
DOE OSTI2023

NbTaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. 0.POSCAR: input file that defines the atomic structure of a system 3. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 4. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 6. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 7. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 8. OUTCARL: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 10. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 11. vasprun.xml: contains similar information to OUTCAR, but in an xml format. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Thermal Hydraulic Characteristics of Fuel Defects in Plate Type Nuclear Research Reactors

Turbulent flow coupled with heat transfer is investigated for a High Flux Isotope Reactor (HFIR) fuel plate. The Reynolds Averaged Navier-Stokes Models are used for fluid dynamics and the transfer of heat from a thermal nuclear fuel plate using the Multi-physics code COMSOL. Simulation outcomes are compared with experimental data from the Advanced Neutron Source Reactor Thermal Hydraulic Test Loop. The computational results for the High Flux Isotope Reactor core system provide a more physically accurate simulation of this system by modeling the turbulent flow field in conjunction with the diffusion of thermal energy within the solid and fluid phases of the model domain. Recommendations are made regarding Nusselt number correlations and material properties for future thermal hydraulic modeling efforts

COMSOL LEU HFIR↗
DOE OSTI2018

Probabilistic Economic Valuation of Safety Margin Management

The goal of this project was to explore a new methodology for evaluation of potential safety margin upgrades to add a new instrument to the Risk Informed Safety Margin Characterization (RISMC) toolkit. To this end, the RAVEN code developed by the Idaho National Laboratory was used to perform a cost-benefit analysis of several potential power plant safety upgrades to compare the material cost of the upgrades with the probabilistic benefit of avoiding accident scenario consequences to find the most cost-effective safety upgrades. By coupling RAVEN to MELCOR to drive Monte-Carlo method stochastic parameter analysis and using data from existing nuclear codes, as well as MELCOR’s radionuclide relocation tracking capabilities, the radionuclide release source term activity in a severe accident scenario can be estimated. Severe Accident Mitigation upgrades were benchmarked against the Hardened Containment Ventilation upgrade mandated by the USNRC for Mk1 BWRs using dollars spent per Curie of release prevented as a metric by which to evaluate the economic efficacy of the upgrades. Additionally, Fault Tree/Event Tree-based analyses were performed to compare older methods of evaluation to the methodology pioneered in this work, and Monthly Operating Report (MORP) outage data was analyzed for insights into power plant outage optimization and reduction.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Fission Product Yield Data Adjustment in a Prototype Version of TSURFER

The TSURFER (Tool for Sensitivity/Uncertainty analysis of Response Functionals using Experimental Results) module of Oak Ridge National Laboratory’s (ORNL’s) SCALE code system has been updated to perform nuclear data adjustments for fixed-source irradiation/depletion problems. TSURFER uses a generalized linear least squares (GLLS) approach to consolidate a prior set of measured responses and corresponding calculated values to create the most self-consistent set of nuclear data. Traditionally, TSURFER adjustments have been performed for multigroup nuclear data such as reaction cross sections. In this work, TSURFER is expanded to perform adjustments to independent fission product yields and branching ratios that need equality constraints. To preserve equality constraints after the data adjustment procedure, an updated GLLS formulation includes a new Lagrange multiplier that forces data adjustment to sum to 0 for a given fission yield/branching ratio parent. A test problem illustrates that the newly updated TSURFER module satisfies the required constraint that adjustments for fission yield data sum to 0.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

PyARC Status Report: New Integrations and Upgrades to the Fast Reactor Analysis Workflow Management Tool

PyARC was initially developed as an open source tool to support fast reactor analyses using the Argonne Reactor Computation (ARC) code suite as a part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Workbench initiative in FY17. The goal of this initiative is to provide a common user interface for model generation, real-time validation, execution, output processing, and visualization for all integrated codes. This is accomplished through the reliance on tools available in the Workbench framework and runtime environment. While initially developed to support the ARC codes, PyARC was extended in FY22 to wrap other NEAMS and non-ARC codes, including Griffin and OpenMC, in the supported other neutronics workflows, and support users in the adoption of NEAMS-supported high fidelity analysis codes. Most recently, NUBOW-3D, a recently adopted ARC code, was integrated to support reactor bowing calculations as well. Integration of these codes into the NEAMS Workbench directly benefits the advanced reactor modeling community by: • Providing a set of controlled, maintained, documented and validated scripts to generate inputs, which promotes best practices, reduces the learning curve, and facilitates project collaboration. • Improving the user experience: the Workbench interface provides assistance for building an input through auto-completion, real-time validation, document navigation, and geometry and results visualization. • Automating complex calculations and workflows for reactor analysis. • Helping users transition to using high-fidelity NEAMS codes along-side the ARC codes. In FY22, a progress report was published that described the state of each of the tools integrated into PyARC. Since then, there have been many enhancements and upgrades to the existing integrations as well as entirely new code integrations as well. This report details all new integrations and major developments in PyARC since the version 2.0.0 release highlighted in the FY22 report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗