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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Temperature, Pressure, and Infrared Image Survey of an Axisymmetric Heated Exhaust Plume

The focus of this research is to numerically predict an infrared image of a jet engine exhaust plume, given field variables such as temperature, pressure, and exhaust plume constituents as a function of spatial position within the plume, and to compare this predicted image directly with measured data. This work is motivated by the need to validate computational fluid dynamic (CFD) codes through infrared imaging. The technique of reducing the three-dimensional field variable domain to a two-dimensional infrared image invokes the use of an inverse Monte Carlo ray trace algorithm and an infrared band model for exhaust gases. This report describes an experiment in which the above-mentioned field variables were carefully measured. Results from this experiment, namely tables of measured temperature and pressure data, as well as measured infrared images, are given. The inverse Monte Carlo ray trace technique is described. Finally, experimentally obtained infrared images are directly compared to infrared images predicted from the measured field variables.

Nelson, Edward L.↗
NASA NTRS2003

Energetics of Single Substitutional Impurities in NiTi

Shape-memory alloys are of considerable current interest, with applications ranging from stents to Mars rover components. In this work, we present results on the energetics of single substitutional impurities in B2 NiTi. Specifically, energies of Pd, Pt, Zr and Hf impurities at both Ni and Ti sites are computed. All energies are computed using the CASTEP ab initio code, and, for comparison, using the quantum approximate energy method of Bozzolo, Ferrante and Smith. Atomistic relaxation in the vicinity of the impurities is investigated via quantum approximate Monte Carlo simulation, and in cases where the relaxation is found to be important, the resulting relaxations are applied to the ab initio calculations. We compare our results with available experimental work.

Good, Brian S.↗
DOE OSTI2016

Probabilistic Anthrax Risk Assessment Tool v. 1.0

PARAT is a human health risk assessment tool for quantifying the uncertainty associated with inhalational exposures to Bacillus anthracis (Ba), which is the causative agent for contracting anthrax. The tool has a unique set of aerosol transport algorithms to account for indoor-outdoor deposition, re-aerosolization, building infiltration/exfiltration, and ventilation system effects, all of which are coded to preserve mass. PARAT is currently implemented within a Microsoft Excel application along with the Crystal Ball third-party add-on software that provides a Monte Carlo simulation technique for quantifying uncertainty in model predictions. The tool predicts both air and surface concentrations, as well as the fraction of the population that would contract a lethal dose from exposure to Ba. The tool can be used by decision makers to support Preliminary Remediaiton Goals (PRGs) to guide sampling and decontamination decisions after a release of Ba. Currently the de facto standard for recovery from a Ba release is a sampling protocol whereby all of the surface samples sent to a laboratory have to meet the requirement of “no culturable growth” on the media. This could lead to some very costly cleanups, as was evidenced following the 2001 anthrax letter attack responses. So PARAT may provide decision makers and risk assessors the ability to negotiate risk-based endpoints for the recovery process.

Knowlton, Robert↗
DOE OSTI2016

Design and characterization of a new high-dose-rate brachytherapy Valencia applicator for larger skin lesions

Purpose: The aims of this study were (i) to design a new high-dose-rate (HDR) brachytherapy applicator for treating surface lesions with planning target volumes larger than 3 cm in diameter and up to 5 cm in size, using the microSelectron-HDR or Flexitron afterloader (Elekta Brachytherapy) with a {sup 192}Ir source; (ii) to calculate by means of the Monte Carlo (MC) method the dose distribution for the new applicator when it is placed against a water phantom; and (iii) to validate experimentally the dose distributions in water. Methods: The PENELOPE2008 MC code was used to optimize dwell positions and dwell times. Next, the dose distribution in a water phantom and the leakage dose distribution around the applicator were calculated. Finally, MC data were validated experimentally for a {sup 192}Ir mHDR-v2 source by measuring (i) dose distributions with radiochromic EBT3 films (ISP); (ii) percentage depth–dose (PDD) curve with the parallel-plate ionization chamber Advanced Markus (PTW); and (iii) absolute dose rate with EBT3 films and the PinPoint T31016 (PTW) ionization chamber. Results: The new applicator is made of tungsten alloy (Densimet) and consists of a set of interchangeable collimators. Three catheters are used to allocate the source at prefixed dwell positions with preset weights to produce a homogenous dose distribution at the typical prescription depth of 3 mm in water. The same plan is used for all available collimators. PDD, absolute dose rate per unit of air kerma strength, and off-axis profiles in a cylindrical water phantom are reported. These data can be used for treatment planning. Leakage around the applicator was also scored. The dose distributions, PDD, and absolute dose rate calculated agree within experimental uncertainties with the doses measured: differences of MC data with chamber measurements are up to 0.8% and with radiochromic films are up to 3.5%. Conclusions: The new applicator and the dosimetric data provided here will be a valuable tool in clinical practice, making treatment of large skin lesions simpler, faster, and safer. Also the dose to surrounding healthy tissues is minimal.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Challenges of Monte Carlo Transport

These are slides from a presentation for Parallel Summer School at Los Alamos National Laboratory. Solving discretized partial differential equations (PDEs) of interest can require a large number of computations. We can identify concurrency to allow parallel solution of discrete PDEs. Simulated particles histories can be used to solve the Boltzmann transport equation. Particle histories are independent in neutral particle transport, making them amenable to parallel computation. Physical parameters and method type determine the data dependencies of particle histories. Data requirements shape parallel algorithms for Monte Carlo. Then, Parallel Computational Physics and Parallel Monte Carlo are discussed and, finally, the results are given. The mesh passing method greatly simplifies the IMC implementation and allows simple load-balancing. Using MPI windows and passive, one-sided RMA further simplifies the implementation by removing target synchronization. The author is very interested in implementations of PGAS that may allow further optimization for one-sided, read-only memory access (e.g. Open SHMEM). The MPICH_RMA_OVER_DMAPP option and library is required to make one-sided messaging scale on Trinitite - Moonlight scales poorly. Interconnect specific libraries or functions are likely necessary to ensure performance. BRANSON has been used to directly compare the current standard method to a proposed method on idealized problems. The mesh passing algorithm performs well on problems that are designed to show the scalability of the particle passing method. BRANSON can now run load-imbalanced, dynamic problems. Potential avenues of improvement in the mesh passing algorithm will be implemented and explored. A suite of test problems that stress DD methods will elucidate a possible path forward for production codes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

IRMA

IRMA (In)elastic Representation of Materials As S(α,β) evaluations IRMA turns one phonon model into three outputs that usually require three separate tool chains: an evaluated nuclear-data file, predicted neutron-scattering spectra, and scattering kernels for Monte Carlo transport. The three outputs draw on a single, consistent description of the material, so the evaluation, the spectroscopy that can validate it, and the transport that uses it always agree about the physics. Nuclear data. IRMA writes ENDF-6 File 7 thermal scattering evaluations on automatically constructed (α, β) grids. This part reimplements and generalizes NJOY's LEAPR: the classic kernels reproduce freshly generated NJOY2016 tapes digit for digit and published reference tapes to about 1e-4, and the generalized paths add the exact coherent one-phonon term, anisotropic Debye-Waller tensors, coherent elastic for arbitrary crystals, and a per-species partition for polyatomic materials. The tapes feed NJOY, AMPX, FUDGE, and every transport code downstream of them. Neutron spectroscopy. The irma.spectra forward model projects the same physics onto an instrument's kinematics and resolution: INS spectra for VISION and generic indirect geometries, and 2-D S(Q,E) powder maps for direct-geometry spectrometers, from a phonopy model or straight from a phonon DOS. It can be used to predict a proposed measurement before beam time; in analysis, it supplies the calculated single-scattering counterpart of a measured spectrum, from the same material description the evaluation was built from. Monte Carlo transport. The irma.ncrystal exporter writes per-temperature scattering kernels for the companion NCrystal plugin, so McStas, OpenMC, and other NCrystal-aware codes sample the same physics. The exported kernels carry the per-site anisotropic Debye-Waller tensors, keeping directional coherent-elastic physics that NCrystal's standard scalar treatment does not represent. With the same physics inside a transport code, an entire beamline becomes a virtual experiment: IRMA's end-to-end validation ran a custom McStas implementation of the ARCS spectrometer, assembled from the existing McVine and McStas models, against measured data. From a bare crystal structure. The irma mlip front end builds the phonon model itself: a structure file and a choice of potential are enough. Nine pretrained machine-learned interatomic potentials are supported, on a laptop CPU, with no first-principles calculation; an approximate phonon model for a new material costs minutes, not a DFT campaign, and the build emits prefilled inputs for all three outputs. The result is a good starting point rather than a finished evaluation: survey-quality physics with every parameter exposed for review. A converged atomistic calculation enters the same way, as a phonopy model, when higher fidelity is needed.

Ramic, Kemal [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2017

Radio-flaring Ultracool Dwarf Population Synthesis

Over a dozen ultracool dwarfs (UCDs), low-mass objects of spectral types ≥M7, are known to be sources of radio flares. These typically several-minutes-long radio bursts can be up to 100% circularly polarized and have high brightness temperatures, consistent with coherent emission via the electron cyclotron maser operating in approximately kilogauss magnetic fields. Recently, the statistical properties of the bulk physical parameters that describe these UCDs have become described adequately enough to permit synthesis of the population of radio-flaring objects. For the first time, I construct a Monte Carlo simulator to model the population of these radio-flaring UCDs. This simulator is powered by Intel Secure Key (ISK), a new processor technology that uses a local entropy source to improve random number generation that has heretofore been used to improve cryptography. The results from this simulator indicate that only ∼5% of radio-flaring UCDs within the local interstellar neighborhood (<25 pc away) have been discovered. I discuss a number of scenarios that may explain this radio-flaring fraction and suggest that the observed behavior is likely a result of several factors. The performance of ISK as compared to other pseudorandom number generators is also evaluated, and its potential utility for other astrophysical codes is briefly described.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Simulating low-energy neutrino interactions with MARLEY

Monte Carlo event generators are a critical tool for the interpretation of data obtained by neutrino experiments. Several modern event generators are available which are well-suited to the GeV energy scale used in studies of accelerator neutrinos. However, theoretical modeling differences make their immediate application to lower energies difficult. In this paper, I present a new event generator, MARLEY, which is designed to better address the simulation needs of the low-energy (tens of MeV and below) neutrino community. The code is written in C++14 with an optional interface to the popular ROOT data analysis framework. The current release of MARLEY (version 1.2.0) emphasizes simulations of the reaction 40 Ar ( ν e , e − ) 40 K ⁎ but is extensible to other channels with suitable user input. This paper provides detailed documentation of MARLEY's implementation and usage, including guidance on how generated events may be analyzed and how MARLEY may be interfaced with external codes such as Geant4. Further information about MARLEY is available on the official website at http://www.marleygen.org. Program title:MARLEY 1.2.0 CPC Library link to program files:https://doi.org/10.17632/4v7zxnc8j3.1 Developer's respository link:http://github.com/MARLEY-MC/marley Code Ocean capsule:https://codeocean.com/capsule/9868179 Licensing provisions: GNU General Public License 3.0 Programming language: C++14 External routines/libraries used: GNU Scientific Library [1,2] (required), ROOT [3,4] (optional) Nature of problem: Simulation of neutrino-nucleus scattering events at energies of tens-of-MeV and below Solution method: Initial two-to-two scattering kinematics are sampled using the allowed approximation differential cross section and tables of precomputed nuclear matrix elements. Subsequent de-excitations of the remnant nucleus are simulated using a Monte Carlo implementation of the Hauser-Feshbach statistical model and tabulated γ-ray decay schemes for discrete nuclear levels. Additional comments including restrictions and unusual features: Input data are provided with the code that are suitable for producing simulations of the charged-current reaction 40 Ar ( ν e , e − ) 40 K ⁎ , coherent elastic neutrino-nucleus scattering on spin-zero target nuclei, and neutrino-electron elastic scattering on any atomic target. Preparation of new reaction input files (whose format is documented in Appendix B) would enable other reaction channels and nuclear targets to be handled by the existing code framework. Although there is no maximum neutrino energy enforced by the code itself, realistic neutrino-nucleus scattering events may be generated up to roughly 50 MeV. Above this energy, the effects of forbidden nuclear transitions, which are neglected in the current treatment of the cross sections (see section 2.1), become increasingly important.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A Monte-Carlo method for Coulomb collisions in moderately coupled plasmas

Here, we introduce a new approach for coupling cumulative and single-scattering distributions, extending Monte Carlo methods for Coulomb collisions in weakly coupled plasmas into the moderately coupled regime. Using time steps typical of cumulative-scattering methods, we show that this approach not only recovers leading-order corrections proportional to the inverse Coulomb logarithm but also solves the full Boltzmann collision integral. A key feature of the method is its simplicity: it can be integrated into cumulative-scattering methods for weakly coupled plasmas with only ~ 10 additional lines of code.

Boltzmann collision integral↗
DOE OSTI2021

Evolution of microstructures in radiation fields using a coupled binary-collision Monte Carlo phase field approach

The simulation of radiation effects in materials broadly falls into two categories. At short time and length scales lies the modeling of primary radiation damage, such as point defect creation, energy deposition, and ballistic mixing. This is followed by the modeling at longer time scales of thermally activated microstructure evolution and defect reactions, such as recombination, clustering, and coarsening. The binary collision Monte Carlo method is an established, numerically efficient method for the computation of primary radiation damage. Conversely, the phase field method is a state of the art method for microstructure evolution on longer time and length scales. Here we present a concurrent coupling of these two methods, overcoming the difference between the discrete object Monte Carlo paradigm for primary radiation damage and the continuum field variable approach for microstructure evolution. The coupling is bidirectional, in which the microstructure evolution in the MOOSE finite element frame- work provides the spatial scattering data set for the charged particle trans- port and receives point defect, mass transport, and heat source terms from the simulated collision cascades that contribute to the field variable evolution. The concurrent coupling scheme is implemented in the code Magpie and demonstrated by investigating patterning for a model irradiated immiscible binary alloy. The results from the coupled binary collision Monte Carlo/phase field simulations reproduce the results of analytical models for phase separation, phase mixing, and patterning, supporting the approach and indicating its utility for modeling real materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Fission fragment decay simulations with the CGMF code

The CGMF code implements the Hauser-Feshbach statistical nuclear reaction model to follow the de-excitation of fission fragments by successive emissions of prompt neutrons and γ rays. The Monte Carlo technique is used to facilitate the analysis of complex distributions and correlations among the prompt fission observables. Starting from initial configurations for the fission fragments in mass, charge, kinetic energy, excitation energy, spin, and parity, Y(A,Z,KE,U,J,π), CGMF samples neutron and γ-ray probability distributions at each stage of the decay process, conserving energy, spin and parity. Nuclear structure and reaction input data from the RIPL3 library are used to describe fission fragment properties and decay probabilities. Characteristics of prompt fission neutrons, prompt fission γ rays, and independent fission yields can be studied consistently. Correlations in energy, angle and multiplicity among the emitted neutrons and γ rays can be easily analyzed as a function of the emitting fragments. Finally, in its current version, CGMF is limited to certain spontaneous fission reactions on Pu and Cf isotopes, as well as neutron-induced fission reactions up to 20 MeV on U, Np, and Pu isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Semiclassical treatment of photon cascades in nuclei

Here, we present a simple semiclassical treatment of photon cascades, suitable for use in nuclear fission simulation codes. The approximation is here developed for E⁢1 and E⁢2 transitions and its quality is illustrated for a variety of two-photon cascades. Implementation of the treatment into Monte Carlo simulations would make it possible to address photon correlation observables quantitatively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1976

Energy distributions and radiation transport in uranium plasmas

An approximate analytic model, based on continuous electron slowing, has been used for survey calculations. Where more accuracy is required, a Monte Carlo technique is used which combines an analytic representation of Coulombic collisions with a random walk treatment of inelastic collisions. The calculated electron distributions have been incorporated into another code that evaluates both the excited atomic state densities within the plasma and the radiative flux emitted from the plasma.

Miley, G. H.↗
NASA NTRS1983

Investigation of the external flow analysis for density measurements at high altitude

A Monte Carlo program was developed for modeling the flow field around the space shuttle in the vicinity of the shuttle upper atmosphere mass spectrometer experiment. The operation of the EXTERNAL code is summarized. Issues associated with geometric modeling of the shuttle nose region and the modeling of intermolecular collisions including rotational energy exchange are discussed as well as a preliminary analysis of vibrational excitation and dissociation effects. The selection of trial runs is described and the parameters used for them is justified. The original version and the modified INTERNAL code for the entrance problem are reviewed. The code listing is included.

Bienkowski, G. K.↗
NASA NTRS1987

Variational approach to probabilistic finite elements

Probabilistic finite element method (PFEM), synthesizing the power of finite element methods with second-moment techniques, are formulated for various classes of problems in structural and solid mechanics. Time-invariant random materials, geometric properties, and loads are incorporated in terms of their fundamental statistics viz. second-moments. Analogous to the discretization of the displacement field in finite element methods, the random fields are also discretized. Preserving the conceptual simplicity, the response moments are calculated with minimal computations. By incorporating certain computational techniques, these methods are shown to be capable of handling large systems with many sources of uncertainties. By construction, these methods are applicable when the scale of randomness is not very large and when the probabilistic density functions have decaying tails. The accuracy and efficiency of these methods, along with their limitations, are demonstrated by various applications. Results obtained are compared with those of Monte Carlo simulation and it is shown that good accuracy can be obtained for both linear and nonlinear problems. The methods are amenable to implementation in deterministic FEM based computer codes.

Belytschko, T.↗
NASA NTRS1991

Variational approach to probabilistic finite elements

Probabilistic finite element methods (PFEM), synthesizing the power of finite element methods with second-moment techniques, are formulated for various classes of problems in structural and solid mechanics. Time-invariant random materials, geometric properties and loads are incorporated in terms of their fundamental statistics viz. second-moments. Analogous to the discretization of the displacement field in finite element methods, the random fields are also discretized. Preserving the conceptual simplicity, the response moments are calculated with minimal computations. By incorporating certain computational techniques, these methods are shown to be capable of handling large systems with many sources of uncertainties. By construction, these methods are applicable when the scale of randomness is not very large and when the probabilistic density functions have decaying tails. The accuracy and efficiency of these methods, along with their limitations, are demonstrated by various applications. Results obtained are compared with those of Monte Carlo simulation and it is shown that good accuracy can be obtained for both linear and nonlinear problems. The methods are amenable to implementation in deterministic FEM based computer codes.

Belytschko, T.↗
NASA NTRS2002

Exploring Asymmetries in Circumstellar Environments: Winds, Disks, and Things That Go Clump in the Light

The aim of the NASA LTSA Grant NAG5-6039 was to develop Monte Carlo radiation transfer techniques for use in the analysis of data from stellar systems that exhibit evidence for extended, non-spherical circumstellar environments. The broad applicability of the codes I have developed has opened many new research areas to me, as is reflected by the range of topics covered in the bibliography.

Wood, Kenneth↗