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Parallel Programming in MCNP6

Monte Carlo N-Particle (MCNP)1 is a general-purpose Monte Carlo particle transport code developed by Los Alamos National Laboratory (LANL). To efficiently handle long simulations, MCNP version 6 (MCNP6) supports parallel execution using two primary programming models: • Shared-memory task-based threading using OpenMP (Open Multi-Processing), and • Distributed-memory calculations using MPI (Message Passing Interface). The OpenMP and MPI programming models enable MCNP6 to scale from desktop systems to high-performance computing (HPC) clusters, allowing users to run MCNP in one of three parallel modes: • OpenMP-only, • MPI-only, and • Hybrid (MPI + OpenMP). The choice of parallelization mode depends on the underlying computer architecture and the characteristics of the simulation problem.

97 MATHEMATICS AND COMPUTING↗

Shift Validation Plan for CASL

This document outlines the benchmarks that will be used for Shift validation for CASL. This plan is divided into five main types of problems, with each building upon the previous: small criticality benchmark problems, including small reactor configurations and critical assemblies; full-core reactor benchmarks for light water reactors; fixed source coupled neutron-photon dosimetry benchmarks; depletion/burnup benchmarks ranging from small pincell problems to full-core reactor depletion; and full-core reactor performance benchmarks. Some of these benchmarks have measured data for comparison and some only have simulated Monte Carlo radiation transport code results for comparison. Upon completion of this validation plan, we will have confidence in Shift to provide reference results for CASL benchmarking.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Modeling The Nucleosynthetic Imprint of Stellar Merger Phenomena - Final Technical Report

This DOE CAREER project developed a comprehensive, multi-physics framework for modeling stellar mergers and their observable consequences. The work successfully integrated analytical models, three-dimensional hydrodynamic simulations, stellar evolution calculations, nucleosynthesis, and radiation transport into a unified pipeline. Key scientific advances include demonstrating stellar mergers as a unifying explanation for systems such as Betelgeuse and R Coronae Borealis stars, quantifying merger-driven chemical signatures, and establishing the connection between merger physics and circumstellar environments. A major outcome of the project is the development of SuperLite, an open-source Monte Carlo radiation transport code that enables the generation of synthetic spectra for astrophysical transients. This work bridges dynamical, thermal, and radiative timescales and provides a powerful, DOE-relevant computational framework for interpreting observations of supernovae and related transient phenomena, while also contributing to workforce development through the training of postdoctoral researchers and graduate students.

Chatzopoulos, Emmanouil [Louisiana State Universit↗

ParaStell: parametric modeling and neutronics support for stellarator fusion power plants

The three-dimensional variation inherent to stellarator geometries and fusion sources motivates three-dimensional modeling to obtain accurate results from computational modeling in support of design and analysis of first wall, blanket, and shield (FWBS) systems. Manually constructing stellarator fusion power plant geometries in computer-aided design (CAD) and defining the corresponding fusion source can be cumbersome and challenging. The open-source parametric modeling toolset ParaStell has been developed to automate construction of such geometries in low-fidelity. Low-fidelity modeling is useful during the conceptual phase of engineering design as a means of rapidly exploring the design space of a given device. The modeling capability of ParaStell includes in-vessel components and magnets, for any given stellarator configuration, using a parametric definition and plasma equilibrium data. Furthermore, the toolset automates the generation of detailed, tetrahedral neutron source definitions and DAGMC geometries for use in neutronics modeling. ParaStell assists rapid design iteration, parametric study, and design optimization of stellarator fusion cores. As a demonstration of the design iteration capability, the effect of the three-dimensional parameter space on tritium breeding and magnet shielding is investigated, using the WISTELL-D configuration as a design basis. Blanket and shield thicknesses are varied in three dimensions, using the space available between the plasma edge and magnet coils as a constraint. The corresponding effects on tritium breeding ratio and magnet heating are tallied using the open-source Monte Carlo particle transport code OpenMC. The inclusion of additional and higher-fidelity modeling capabilities is planned for ParaStell’s future, as well as its implementation in machine-driven optimization.

Moreno, Connor↗

Spinning Dust Emission from Circumstellar Disks and Its Role In Excess Microwave Emission

Electric dipole emission from rapidly spinning polycyclic aromatic hydrocarbons (PAHs) is widely believed to be an origin of anomalous microwave emission (AME), but recently it has encountered a setback owing to the noncorrelation of AME with PAH abundance seen in a full-sky analysis. Microwave observations for specific regions with well-constrained PAH features would be crucial to test the spinning dust hypothesis. In this paper, we present physical modeling of microwave emission from spinning PAHs from protoplanetary disks (PPDs) around Herbig Ae/Be stars and T Tauri stars where PAH features are well observed. Guided by the presence of 10 μm silicate features in some PPDs, we also model microwave emission from spinning nanosilicates. Thermal emission from big dust grains is computed using the Monte Carlo radiative transfer code (radmc-3d). Our numerical results reflect that microwave emission from either spinning PAHs or spinning nanosilicates dominates over thermal dust at frequencies ν < 60 GHz, even in the presence of significant grain growth. Lastly, we attempt to fit millimeter–centimeter observational data with both thermal dust and spinning dust for several disks around Herbig Ae/Be stars that exhibit PAH features and find that spinning dust can successfully reproduce the observed excess microwave emission (EME). Future radio observations with ngVLA, SKA, and ALMA Band 1 would be valuable for elucidating the origin of EME and potentially open a new window for probing nanoparticles in circumstellar disks.

79 ASTRONOMY AND ASTROPHYSICS↗

A Broad Grid of 2D Kilonova Emission Models

Depending upon the properties of their compact remnants and the physics included in the models, simulations of neutron star mergers can produce a broad range of ejecta properties. The characteristics of this ejecta, in turn, define the kilonova emission. To explore the effect of ejecta properties, we present a grid of 2-component 2D axisymmetric kilonova simulations that vary mass, velocity, morphology, and composition. The masses and velocities of each component vary, respectively, from 0.001 to 0.1 M ⊙ and 0.05 to 0.3c, covering much of the range of results from the neutron star merger literature. The set of 900 models is constrained to have a toroidal low electron fraction (Y e ) ejecta with a robust r-process composition and either a spherical or lobed high-Y e ejecta with two possible compositions. We simulate these models with the Monte Carlo radiative transfer code SuperNu using a full suite of lanthanide and 4th row element opacities. We examine the trends of these models with parameter variation, show how it can be used with statistical tools, and compare the model light curves and spectra to those of AT2017gfo, the electromagnetic counterpart of GW170817.

79 ASTRONOMY AND ASTROPHYSICS↗

A Comparison of Three Neodymium Atomic Data Sets for Kilonova Modeling

We examine the impact of input neodymium (Nd) atomic data on the light curves and spectra of kilonovae (KNe), probing the sensitivity of kilonova observables to the atomic physics of this important lanthanide element. We use the SuperNu Monte Carlo radiative transfer code, simulating a simple semianalytic 1D kilonova (KN) with a pure Nd atmosphere, fixing the radiative transfer method while using input atomic data generated by three different codes: the LANL suite of atomic physics codes, HULLAC, and Autostructure. We see that the choice of atomic data significantly shapes the resulting light curves and spectra. Peak bolometric luminosities differ by a ratio of nearly 1.5 between HULLAC/Autostructure and LANL data sets. Moreover, we observe significant near- to mid-IR differences in the structure of the spectra. We specifically attribute these differences to the choice of atomic data for neutral Nd I. Many of the results here have been adapted from a presentation at “Radiative Transfer and Atomic Physics of Kilonovae” in Stockholm, 2023. We additionally present a LANL data set with energies calibrated to available values in the NIST Atomic Spectra Database, and demonstrate that this calibration also significantly affects IR spectral structure at late time. The substantial differences in KN observables that arise from tuning the atomic data of just one lanthanide element highlight the special attention that must be paid to atomic physics uncertainties when modeling KNe, from AT2017gfo to beyond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Characterization of Surface Reflectance Variation Effects on Remote Sensing

The use of Monte Carlo radiative transfer codes to simulate the effects on remote sensing in visible and infrared wavelengths of variables which affect classification is examined. These variables include detector viewing angle, atmospheric aerosol size distribution, aerosol vertical and horizontal distribution (e.g., finite clouds), the form of the bidirectional ground reflectance function, and horizontal variability of reflectance type and reflectivity (albedo). These simulations are used to characterize the sensitivity of observables (intensity and polarization) to variations in the underlying physical parameters both to improve algorithms for the removal of atmospheric effects and to identify techniques which can improve classification accuracy. It was necessary to revise and validate the simulation codes (CTRANS, ARTRAN, and the Mie scattering code) to improve efficiency and accommodate a new operational environment, and to build the basic software tools for acquisition and off-line manipulation of simulation results. Initial calculations compare cases in which increasing amounts of aerosol are shifted into the stratosphere, maintaining a constant optical depth. In the case of moderate aerosol optical depth, the effect on the spread function is to scale it linearly as would be expected from a single scattering model. Varying the viewing angle appears to provide the same qualitative effect as modifying the vertical optical depth (for Lambertian ground reflectance).

Pearce, W. A.↗

The Characterization of Surface Variegation Effects on Remote Sensing

Improvements in remote sensing capabilities hinge very directly upon attaining an understanding of the physical processes contributing to the measurements. In order to devise new measurement strategies and to learn better techniques for processing remotely gathered data, it is necessary to understand and to characterize the complex radiative interactions of the atmosphere-surface system. In particular, it is important to understand the role of atmospheric structure, ground reflectance inhomogeneity and ground bidirectional reflectance type. The goals, then, are to model, analyze, and parameterize the observable effects of three dimensional atmospheric structure and composition and two dimensional variations in ground albedo and bidirectional reflectance. To achieve these goals, a Monte Carlo radiative transfer code is employed to model and analyze the effects of many of the complications which are present in nature.

Pearce, W. A.↗

Thermal modeling of the NASA-Ames Research Center Cryogenic Optical Test Facility and a single-arch, fused-natural-quartz mirror

A thermal model of the dewar and optical system of the Cryogenic Optical Test Facility at NASA-Ames Research Center was developed using the computer codes SINDA and MONTE CARLO. The model was based on the geometry, boundary conditions, and physical properties of the test facility and was developed to investigate heat transfer mechanisms and temperatures in the facility and in test mirrors during cryogenic optical tests. A single-arch, fused-natural-quartz mirror was the first mirror whose thermal loads and temperature distributions were modeled. From the temperature distribution, the thermal gradients in the mirror were obtained. The model predicted that a small gradient should exist for the single arch mirror. This was later verified by the measurement of mirror temperatures. The temperatures, predicted by the model at various locations within the dewar, were in relatively good agreement with the measured temperatures. The model is applicable to both steady-state and transient cooldown operations.

Ng, Y. S.↗

Prediction of rocket plume radiative heating using backward Monte-Carlo method

A backward Monte-Carlo plume radiation code has been developed to predict rocket plume radiative heating to the rocket base region. This paper provides a description of this code and provides sample results. The code was used to predict radiative heating to various locations during test firings of 48-inch solid rocket motors at NASA Marshall Space Flight Center. Comparisons with test measurements are provided. Predictions of full scale sea level Redesigned Solid Rocket Motor (RSRM) and Advanced Solid Rocket Motor (ASRM) plume radiative heating to the Space Shuttle external tank (ET) dome center were also made. A comparison with the Development Flight Instrumentation (DFI) measurements is also provided.

Wang, K. C.↗

Modelling of capillary optics as a focussing hard X-ray concentrator

The development of glass microcapillary arrays by Kumakhov and co-workers in the Soviet Union suggests that it is possible to construct novel devices for concentrating and focussing X-ray beams. Hypothetical focussing concentrators made up of capillary arrays have been configured to operate over a broad range of X-ray energy and its characteristics have been studied with a Monte Carlo ray tracing code. These modeling results indicate that the concentrators would have significant effective area up to 100 keV while their dimensions are similar to conventional grazing incidence telescopes that operate in the soft X-ray band.

Gorenstein, P.↗

ADP study of gamma-ray bursts

This grant supported study of cyclotron scattering lines in the spectra of gamma-ray bursts through analysis of Ginga and HEAO-1 archival data, and modeling of the results in terms of radiation transfer calculations of cyclotron scattering in a strong magnetic field. A Monte Carlo radiation transfer code with which we are able to calculate the expected properties of cyclotron scattering lines in the spectra of gamma-ray bursts was developed. The extensive software necessary in order to carry out fits of these model spectra to gamma-ray burst spectral data, including folding of the model spectra through the detector response functions was also developed. Fits to Ginga satellite data on burst GB880205 were completed and fits to Ginga satellite data on burst GB870303 are being carried out. These fits have allowed us to test our software, as well as to garner new scientific results. This work has demonstrated that cyclotron resonant scattering successfully accounts for the locations, strengths, and widths of the observed line features in GB870303 and GB880205. The success of the model provides compelling evidence that these gamma-ray bursts come from strongly magnetic neutron stars and are galactic in origin, resolving longstanding controversies about the nature and distance of the burst sources. These results were reported in two papers which are in press in the proceedings of the Taos Workshop on Gamma-Ray Bursts, and in a paper submitted for publication.

Lamb, Don Q.↗

Comparison of single event upset rates for microelectronic memory devices during interplanetary solar particle events

Variability in the methods and models used for single event upset calculations in microelectronic memory devices can lead to a range of possible upset rates. Using heavy ion and proton data for selected DRAM and SRAM memories, we have calculated an array of upset rates in order to compare the Adams worst case interplanetary solar flare model to a model proposed by scientists at the Jet Propulsion Laboratory. In addition, methods of upset rate calculation are compared: the Cosmic Ray Effects on Microelectronics CREME code and a Monte Carlo algorithm developed at the Applied Physics Laboratory. The results show that use of a more realistic, although still conservative, model of the space environment can have significant cost saving benefits.

Mckerracher, P. L.↗

Ocean observations with EOS/MODIS: Algorithm development and post launch studies

An investigation of the influence of stratospheric aerosol on the performance of the atmospheric correction algorithm was carried out. The results indicate how the performance of the algorithm is degraded if the stratospheric aerosol is ignored. Use of the MODIS 1380 nm band to effect a correction for stratospheric aerosols was also studied. The development of a multi-layer Monte Carlo radiative transfer code that includes polarization by molecular and aerosol scattering and wind-induced sea surface roughness has been completed. Comparison tests with an existing two-layer successive order of scattering code suggests that both codes are capable of producing top-of-atmosphere radiances with errors usually less than 0.1 percent. An initial set of simulations to study the effects of ignoring the polarization of the the ocean-atmosphere light field, in both the development of the atmospheric correction algorithm and the generation of the lookup tables used for operation of the algorithm, have been completed. An algorithm was developed that can be used to invert the radiance exiting the top and bottom of the atmosphere to yield the columnar optical properties of the atmospheric aerosol under clear sky conditions over the ocean, for aerosol optical thicknesses as large as 2. The algorithm is capable of retrievals with such large optical thicknesses because all significant orders of multiple scattering are included.

Gordon, Howard R.↗

AXAF Detector Backgrounds Produced By Cosmic Ray Protons

One of the science instruments on the Advanced X-ray Astrophysics Facility (AXAF), planned for launch in 1998 into a highly elliptical (10,000 km x 140,000 km) orbit, is a microchannel plate High Resolution Camera (HRC). This detector is designed to provide imaging and spectroscopic observations of x-rays emitted by stellar sources in the 0.1 to 10 keV energy range. Described here are analyses made to determine the expected time-dependent detector background from prompt and delayed (activation) radiation initiated by galactic cosmic-ray (GCR) proton interactions in the spacecraft and payload. Numerical simulations were made using the coupled set of Monte Carlo radiation transport codes, analysis software, and data bases shown. The major codes are HETC for nucleon-meson transport, EGS for simulating electromagnetic cascades, and MORSE for low-energy (less than 15 MeV) neutron transport. The simulation follows the transport history of photons in the energy range from - 100 GeV down to approx. 0.1 keV due to gamma-ray sources from neutral pion decay, high-energy (spallation) collisions, and low-energy neutron inelastic scattering and capture reactions. Also included is radioisotope production and the tracking of gamma-rays, electrons, and positrons from induced radioactivity.

Armstrong, T. W.↗