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At least 325 records · Page 18

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DOE OSTI2025

Modelling the brittle failure of graphite induced by the controlled impact of runaway electrons in DIII-D

The thermo-mechanical response of an ATJ graphite sample to controlled runaway electron (RE) dissipation, realized in DIII-D, is modelled with a novel work-flow that features the RE orbit code KORC, the Monte Carlo particle transport code Geant4 and the finite element multiphysics software COMSOL. KORC provides the RE striking positions and momenta, Geant4 calculates the volumetric energy deposition and COMSOL simulates the thermoelastic response. Brittle failure is predicted according to the maximum normal stress criterion, which is suitable for ATJ graphite owing to its linear elastic behavior up to fracture and its isotropic mechanical properties. Measurements of the conducted energy, damage topology, explosion timing and blown-off material volume, impose a number of empirical constraints that suffice to distinguish between different RE impact scenarios and to identify RE parameters which provide the best match to the observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2005

Prediction of the Aerothermodynamic Environment of the Huygens Probe

An investigation of the aerothermodynamic environment of the Huygens entry probe has been conducted. A Monte Carlo simulation of the trajectory of the probe during entry into Titan's atmosphere was performed to identify a worst-case heating rate trajectory. Flowfield and radiation transport computations were performed at points along this trajectory to obtain convective and radiative heat-transfer distributions on the probe's heat shield. This investigation identified important physical and numerical factors, including atmospheric CH4 concentration, transition to turbulence, numerical diffusion modeling, and radiation modeling, which strongly influenced the aerothermodynamic environment.

Hollis, Brian R.↗

DOE OSTI2024

Dynamic population balance in molecular-level simulations of hypersonic flows

This report summarizes the work towards developing stochastic weighted particle methods (SWPM) for future application in hypersonic flows. Extensive changes to Sandia’s direct simulation Monte Carlo (DSMC) solver, SPARTA (Stochastic Particle Real Time Analyzer), were made to enable the necessary particle splitting and reduction capabilities for SWPM. The results from one-dimensional Couette and Fourier flows suggest that SWPM can reproduce the correct transport for a large range of Knudsen numbers with adequate accuracy. The associated velocity and temperature profiles are in good agreement with DSMC. An issue with particle placement during particle number reduction, is identified, to which, a simple but effective solution based on minimizing the center of mass error is proposed. High Mach wheel flows are simulated using the SWPM and DSMC methods. SWPM is capable of providing nearly an order of magnitude increase in efficiency over DSMC while retaining high accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Multigroup Scattering in Monte Carlo Radiation Transport Codes [Slides]

Legendre truncations to multigroup scattering distributions are not amenable to Monte Carlo sampling due to negative values. We have implemented two moment-preserving methods in MGMC that capture the shape of the truncation, are non-negative over [-1, 1], and can be efficiently sampled on CPUs and GPUs. MGMC can now simulate neutrons with anisotropic scattering mechanics and MGMC shows good agreement with LANL production codes PARTISN.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Wettability of ultra-small pores of carbon electrodes by size-asymmetric ionic fluids

Recently, we studied the phase behavior of ionic fluids under confinement using the classical density functional theory within the framework of the restricted primitive model. Additionally, the theoretical results indicate that narrowing the pore size may lead to a drastic reduction in the electric double layer capacitance, while increasing the surface electrical potential would improve the ionic accessibility of micropores. In this work, we extend the theoretical investigation to systems containing size-asymmetric electrolytes that may exhibit a vapor-liquid like phase transition in the bulk phase. The effects of pore size and surface electric potential on the phase diagram and microscopic structures of the confined electrolytes were studied over a broad range of parameters. We found that decreasing the pore size or increasing the surface potential could destabilize the liquid phase in micropores, and capillary evaporation could occur regardless of the size asymmetry between cations and anions. Compared to that in a symmetric ionic system, the vapor-liquid phase separation is more likely to take place as the size asymmetry becomes more pronounced. The phase transition would alter the “accessibility” of ions to micropores and lead to coexisting micropores with different surface charge densities as identified by Monte Carlo simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Short Range Order in Disordered Spinel and the Impact on Cation Vacancy Transport

Spinels are important complex oxides for use in radiation damage environments and resulting from the corrosion of steels. It is known that, in these environments, normal spinels exist with some concentration of antisite cation pairs known as inversion. In this work we show that even in highly disordered states characterized by high levels of inversion, spinel still shows some short range order (SRO) that manifests itself in antisite chains. The propensity to form these antisite chains is confirmed through Monte Carlo simulations which find that the length of chains which can form depend on the spinel chemistry. We also consider the effect of antisite chains on the diffusivity of cation vacancies and find the effect strongly depends on the spinel chemistry. At the extremes, chains in FeCr2O4 significantly increase vacancy transport but in MgAl2O4 chains have the inverse effect of drastically reducing vacancy mobility. The explanation of these dramatically different effects results from the assessment of the thermodynamic stability of the antisite chains and contrasting attractive/repulsive interactions of vacancies with the chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Dynamics and observational signatures of core-collapse supernovae with central engines: hydrodynamics simulations with Monte Carlo post-processing

A long-lived central engine embedded in expanding supernova ejecta can alter the dynamics and observational signatures of the event, producing an unusually luminous, energetic, and/or rapidly evolving transient. We use 2D hydrodynamics simulations to study the effect of a central energy source, varying the amount, rate, and isotropy of the energy deposition. We post-process the results with a time-dependent Monte Carlo radiation transport code to extract observational signatures. The engine excavates a bubble at the centre of the ejecta, which becomes Rayleigh–Taylor unstable. Sufficiently powerful engines are able to break through the edge of the bubble and accelerate, shred, and compositionally mix the entire ejecta. The breakout of the engine-driven wind occurs at distinct rupture points, and the outflowing high-velocity gas may eventually give rise to radio emission. The dynamical impact of the engine leads to faster rising optical light curves, with photon escape facilitated by the faster expansion of the ejecta and the opening of low-density channels. For models with strong engines, the spectra are initially hot and featureless, but later evolve to resemble those of broad-line Ic supernovae. Under certain conditions, line emission from ionized, low-velocity material near the centre of the ejecta may be able to escape and produce narrow emission similar to that seen in interacting supernovae. We discuss how variability in the engine energy reservoir and injection rate could give rise to a heterogeneous set of events spanning multiple observational classes, including the fast blue optical transients, broad-line Ic supernovae, and superluminous supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Depletion capabilities in the OpenMC Monte Carlo particle transport code

A depletion solver has been implemented in OpenMC and is described herein. The depletion solver is implemented in Python and interfaces with OpenMC’s transport solver through a C++ application programming interface, which enables an in-memory transport-depletion coupling. Multiple integration methods for advancing in time have been implemented and exhibit tradeoffs in cost, accuracy, and memory use. For all time integration methods, evaluation of the matrix exponential is performed by using the incomplete partial fraction form of the Chebyshev rational approximation method. Simulations of a pressurized water reactor (PWR) pincell and a sodium-cooled fast reactor (SFR) assembly were carried out with OpenMC and Serpent. For both problems, the use of a high-fidelity depletion chain results in predictions of k eff that agree within 20–30 pcm between OpenMC and Serpent. Predicted actinide concentrations were found to agree to a fraction of a percent, and most fission product concentrations were found to agree within 1%. Here, the few cases where larger differences were observed can be attributed either to differences in how the energy dependence of fission product yields is handled or deficiencies in the nuclear data used. OpenMC simulations of the PWR and SFR problems using a simplified 228-nuclide depletion chain demonstrate that it achieves accuracy close to that of the full, high-fidelity depletion chain with respect to the studied responses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

A Stochastic Transport Model for the Cumulative Number of Fissions and Deposited Fission Energy

The stochastic theory of neutron transport is extended to describe the cumulative distribution of fission numbers and deposited fission energy in a multiplying assembly. Solutions for the probability distributions are obtained using analytical approximations and Monte Carlo simulation in lumped geometry and in symmetric homogeneous and heterogeneous spheres. The results show the development of a power-law tail in the steady state fission number and deposited energy distributions when the medium is critical, independent of the fission neutron multiplicity distribution and domain heterogeneity. In contrast, the asymptotic decay is faster than exponential in subcritical media due to rapid chain extinction and in supercritical media due to the increasing probability of chain divergence. Here, a formal asymptotic analysis of the problem in lumped geometry with an arbitrary fission neutron multiplicity confirms the existence of power-law tails at critical.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Recent progress on the APOLLO3 calculation scheme for the FLUOLE2 experiment

Studies of the neutron fluence on reactor pressure vessel and the correlated reactor lifetime issues require very good knowledge of the neutron source distribution in the reactor core and especially in the peripheral region. The FLUOLE2 experiment offers an appropriate starting configuration to investigate the possibility of using the APOLLO3 deterministic code with a two-step calculation scheme. It enables us to calculate a pin-by-pin neutron source distribution in the core, then to carry out the neutron propagation from the core to neutron detectors. In this paper, we focus on a calculation scheme dedicated to the determination of core neutron source distribution using APOLLO3 with the SHEM281 energy mesh, a Method of Characteristics (MOC) to solve the transport equation for the lattice computation step and a 20-groups 3D computation using the MINARET SN solver of APOLLO3. Reactivity and pin-by-pin reaction rate results have been analyzed. Results obtained with both lattice and core computations show a good agreement with those produced through a reference calculation using the TRIPOLI-4 Monte Carlo transport code. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2017

Multimodel Ensemble Methods for Prediction of Wake-Vortex Transport and Decay Originating NASA

Several multimodel ensemble methods are selected and further developed to improve the deterministic and probabilistic prediction skills of individual wake-vortex transport and decay models. The different multimodel ensemble methods are introduced, and their suitability for wake applications is demonstrated. The selected methods include direct ensemble averaging, Bayesian model averaging, and Monte Carlo simulation. The different methodologies are evaluated employing data from wake-vortex field measurement campaigns conducted in the United States and Germany.

Korner, Stephan↗

DOE OSTI2020

Deciphering the effect of traps on electronic charge transport properties of methylammonium lead tribromide perovskite

Halide perovskites have undergone remarkable developments as highly efficient optoelectronic materials for a variety of applications. Several studies indicated the critical role of defects on the performance of perovskite devices. However, the parameters of defects and their interplay with free charge carriers remain unclear. In this study, we explored the dynamics of free holes in methylammonium lead tribromide (MAPbBr 3 ) single crystals using the time-of-flight (ToF) current spectroscopy. By combining ToF spectroscopy and Monte Carlo simulation, three energy states were detected in the bandgap of MAPbBr 3 . In addition, we found the trapping and detrapping rates of free holes ranging from a few microseconds to hundreds of microseconds. Contrary to previous studies, we revealed a strong detrapping activity of traps. We showed that these traps substantially affect the transport properties of MAPbBr 3 , including mobility and mobility-lifetime product. Our results provide an insight on charge transport properties of perovskite semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Neural-Network-Enhanced COTSIM: Advancing Predictive Capabilities for Fast DIII-D Simulations

Sustaining fusion reactions in tokamaks requires heating plasma to thermonuclear temperatures while maintaining confinement and stability. Neutral beam injection (NBI) provides heating, current drive, torque, and fueling, while electron cyclotron (EC) waves are widely used for heating and current drive; together, these actuators shape the plasma current, temperature, and density profiles. The control-oriented tokamak simulator (COTSIM), a predictive, control-oriented code, has been enhanced with neural-network surrogates for transport and sources. Turbulent transport is predicted by MMMnet—a neural-network version of the updated multimode model (MMM 9.0.10)—with significantly reduced computation time relative to MMM; neoclassical transport follows the Chang–Hinton model. NUBEAMnet, a surrogate of the Monte Carlo NUBEAM module, predicts beam-driven heating, current, and torque. EC heating and current drive use a control-oriented, empirically scaled source model; plasma resistivity follows the Spitzer formulation; bootstrap current uses the Sauter model. Equilibrium is computed using both prescribed and fixed-boundary solvers (FBSs), and the pedestal structure is modeled with an empirical pedestal model. For a representative DIII-D discharge, COTSIM predicts electron and ion temperature and safety-factor profiles in close agreement with TRANSP predictive and interpretive simulations while extending predictions through the pedestal region to the plasma edge (versus 80% of the minor radius in TRANSP). Furthermore, the equivalent COTSIM simulation runs in under 3 min compared to about 2 h for TRANSP, enabling rapid scenario planning, optimization of tokamak operation, and between-pulse control design.

Control-oriented tokamak simulator (COTSIM)↗

DOE OSTI2022

First-collision source treatment for ray effect mitigation in discrete-ordinate radiation transport solutions

Deterministic transport codes play a fundamental role in the modelling and simulation of neutron transport. One of the most common deterministic methods is the method of discrete ordinates, also known as the S method. While offering significant advantages over other deterministic methods or stochastic methods like Monte Carlo, the method of discrete ordinates suffers from non-physical artifacts in its local solution due to its discretization of angle. These artifacts, referred to as ray effects because of their ray-like appearance, tend to be worse in problems with small sources in areas with little scattering. Significant effort has gone into developing methods to mitigate ray effects, such as the first-collision source treatment, which separates the angular flux into the uncollided and collided fluxes and solving them using non-traditional techniques such as ray tracing. One such code capable of doing this is Lawrence Livermore National Laboratory's deterministic transport code ARDRA. Current ray tracing methods typically trace to a set of points inside a zone to compute an overall flux. However, this approach has significant drawbacks, such as a low order of convergence and not being conservative. Therefore, a new method has been developed that traces instead to a set of points on each of a zone's surfaces and computing the currents, before using these to obtain the flux. A comparison between these two ray tracing methods showed significant advantages to the new surface method, including inherent conservation, a higher convergence rate, and an increase in calculable information like leakage. This work performed under the auspices of the U.S. Department of Energy by Lawrence Liver- more National Laboratory under Contract DE-AC52-07NA27344. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Derivation of the Future Time Equation for Analog, Non-Multiplying Monte Carlo Simulation

The expected computational time required to simulate a particle from a point in phase space through a Monte Carlo history, termed the expected future time, is found by solving the Future Time Equation (FTE). The expected future time may be useful when generating variance reduction parameters for a Monte Carlo simulation with a method such as Consistent Adjoint Driven Importance Sampling (CADIS). This report presents a detailed derivation of the Future Time Probability Density Function (FTPDF) and FTE for neutral particle Monte Carlo transport to aid future researchers. For simplicity, this derivation only considers analog transport in non-multiplying media.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2005

Event Generators for Simulating Heavy Ion Interactions of Interest in Evaluating Risks in Human Spaceflight

Simulating the Space Radiation environment with Monte Carlo Codes, such as FLUKA, requires the ability to model the interactions of heavy ions as they penetrate spacecraft and crew member's bodies. Monte-Carlo-type transport codes use total interaction cross sections to determine probabilistically when a particular type of interaction has occurred. Then, at that point, a distinct event generator is employed to determine separately the results of that interaction. The space radiation environment contains a full spectrum of radiation types, including relativistic nuclei, which are the most important component for the evaluation of crew doses. Interactions between incident protons with target nuclei in the spacecraft materials and crew member's bodies are well understood. However, the situation is substantially less comfortable for incident heavier nuclei (heavy ions). We have been engaged in developing several related heavy ion interaction models based on a Quantum Molecular Dynamics-type approach for energies up through about 5 GeV per nucleon (GeV/A) as part of a NASA Consortium that includes a parallel program of cross section measurements to guide and verify this code development.

Wilson, Thomas L.↗

DOE OSTI2021

Stochastic simulations of temporally and spatially variable Fe cycling within a floodplain aquifer

This data package contains model input and output files for local and global sensitivity analysis (SA) of a reactive transport model simulating redox cycling within a floodplain aquifer. The reaction network is implemented in CrunchFlow and focuses on spatially and temporally heterogeneous Fe cycling, though it contains several other species and redox pathways (37 aqueous species and 7 minerals in total). The package contains data from 600 Monte Carlo simulations (for global SA) and 104 one-at-a-time simulations (for local SA). It includes all input files required to run the CrunchFlow model, as well as limited model output – .csv files containing time series of primary species concentrations at 21 grid cells within the domain. These time series files contain the following species: H+, CO32-, SO42-, Cl-, Ca2+, Mg2+, Na+, K+, Fe(II), Fe(III), HS-, CH3COO-, O2(aq), S(aq), and Br-.These data were used to demonstrate the application of a novel form of global SA, distance-based generalized sensitivity analysis (DGSA) to a reactive transport model. The 2D model simulates the export of reduced species from pockets of fine-grained, organic-rich sediments embedded in a coarse sand aquifer. Stochastic simulations jointly varied 17 key model input parameters across several orders of magnitude, including the spatial variability of each parameter. DGSA on the model results reveal that the amplitude and variability of exported Fe(II) are most sensitive to the interaction between sand permeability and individual reaction rates. By contrast, the propagation of reducing conditions downgradient from the fine-grained lenses depends most heavily on the rate of dissolved organic carbon and sulfate release from the fines.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2022

Recommended Direct Simulation Monte Carlo Collision Model Parameters for Reacting Methane Flows

While hydrocarbon combustion and gas-surface interactions have been simulated for a variety of applications in continuum solvers, such processes have been rarely investigated in Direct Simulation Monte Carlo (DSMC). Thus Variable Hard/Soft Sphere (VHS/VSS)collision parameters are not available for most molecules of interest in the decomposition of methane, a significant pyrolysis gas product and potential atmospheric species for Titan re-entries. As these properties are essential for accurate modeling of gas transport and thermochemical effects, a method must be devised to compute them for use in DSMC. In this study, the methodology outlined in Stephani et al is utilized to compute the VHS/VSS parameters by fitting the Ω(1,1)and Ω(2,2) collision integrals [1]. These collision integrals are typically computed from intermolecular potentials and are used in CFD simulations to calculate transport properties such as viscosity, thermal conductivity, and diffusion. This approach ensures consistency between micro-scale collisions and macro-scale transport properties. To produce the necessary collision integrals needed for the fitting routine, we utilize the method described by Laricchiuta et al, where collision integrals are computed based on the constituent particles’ polarizability and effective electron number [2].Preliminary computations of pure-species Ω(1,1)and Ω(2,2)collision integrals produced from the coupled approach of Stephani et al and Laricchiuta et al for methane show good agreement with those computed via available ab-initio Potential Energy Surface Computations, as seen in Figure 1. Above 300K, no more than 12% deviation is observed between the two results over the temperature range of the fitted PES data [3].Current results of this study include full collision-specificVSS transport properties for a complex-species mixture involving major byproducts of pure methane decomposition. Targeted final results will include a comprehensive list of VSS parameters relevant toDSMC simulations of Titan atmospheric entry, based on the reduced kinetic model of Savajano et al [4].

M R Gosma↗