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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Monte Carlo Thermal Radiative Transfer Solver with Nonlinear Elimination

Here in this paper, we present a new Monte Carlo method for solving the thermal radiative transfer (TRT) equations via the method of nonlinear elimination (NLEM). This method is inspired by the previous application of NLEM to thermal radiation diffusion. Our approach, called diffusion accelerated Implicit Monte Carlo (DAIMC), is a hybrid technique which combines a Monte Carlo method for solving a purely-absorbing transport equation and a diffusion solution that accounts for effective scattering, or absorption–reemission. The method aims to improve the implicitness of the traditional implicit Monte Carlo (IMC) method. We derive DAIMC generally for 3D Cartesian geometries, but in this paper, we present results and analysis in 1D slab geometry. These preliminary results indicate that DAIMC implementations may provide more accurate and robust TRT solutions than IMC in certain test problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1991

Application of the extended boundary condition method to Monte Carlo simulations of scattering of waves by two-dimensional random rough surfaces

The extended boundary condition method is applied to Monte Carlo simulations of two-dimensional random rough surface scattering. The numerical results are compared with one-dimensional random rough surfaces obtained from the finite-element method. It is found that the mean scattered intensity from two-dimensional rough surfaces differs from that of one dimension for rough surfaces with large slopes.

Tsang, L.↗
DOE OSTI2014

A Multiple-Set Overlapping-Domain Decomposed Monte Carlo Synthetic Acceleration Method for Linear Systems

We present a multiple-set overlapping-domain decomposed strategy for parallelizing the Monte Carlo Synthetic Acceleration method. Monte Carlo Synthetic Acceleration methods use the Neumann-Ulam class of Monte Carlo solvers for linear systems to accelerate a fixed-point iteration sequence. Effective parallel algorithms for these methods require the parallelization of the underlying Neumann-Ulam solvers. To do this in a domain decomposed environment, we borrow strategies traditionally implemented in Monte Carlo particle transport to parallelize the problem. The parallel Neumann-Ulam and multiple-set overlapping-domain decomposition algorithms are presented along with parallel scaling data for the resulting implementation using the Titan Cray XK7 machine at Oak Ridge National Laboratory.

Computer Science↗
DOE OSTI2021

Fully consistent Eulerian Monte Carlo fields method for solving probability density function transport equations in turbulence modeling

The probability density function (PDF) transport equation method is a sophisticated model for the closure of turbulent mixing and turbulent reactive flows. An efficient solution approach for solving the PDF transport equation has been vital for the method to be widely used in applications. The Eulerian Monte Carlo fields (EMCF) method has been developed to solve the PDF transport equation efficiently for decades. A recent work by Wang et al. revealed a serious issue of the EMCF method for not being fully consistent with the PDF transport equation for which the method is designed to solve. This work advances the state of the art by introducing fully consistent EMCF methods for solving the PDF transport equation. The fully consistent EMCF formulations are derived for two different PDF equation forms. The consistency of the EMCF formulations is mathematically confirmed by examining the derived moment transport equations from the EMCF formulations and from the PDF transport equation. The method of manufactured solutions is employed to further verify the consistency and convergence of the different EMCF formulations numerically. The newly introduced EMCF formulations bring the EMCF method to full consistency with the PDF transport equations for the first time.

42 ENGINEERING↗
DOE OSTI2017

Variance Estimation in Monte Carlo Eigenvalue Simulations Using Spectral Analysis Method

The Monte Carlo (MC) method is the 'gold standard' for performing nuclear reactor calculations and criticality safety analyses because of its ability to handle complex geometries and physics. Reactor and criticality safety analyses require solving eigenvalue problems in complex nuclear systems. Once a stationary fission source distribution is obtained in MC simulations, the sample mean of many stationary cycles is calculated. The MC simulation sample mean is typically referred to as a tally. Variance, or standard deviation, of the sample mean/tally is needed to indicate the level of statistical uncertainty in the simulation and to understand the convergence of the sample mean. Current MC codes typically use sample variance to estimate the statistical uncertainty of the simulation and assume that the MC stationary cycles are independent. However, it is known that cycles are correlated, and estimators of the variance that ignore these correlations systematically underestimate the variance. In this paper, we propose a novel method in the Fourier frequency domain to estimate the variance of the sample mean in MC eigenvalue calculations. Results indicate that the proposed estimator can be unbiased compared to the real variance. The proposed estimator requires minimal additional computing effort.

42 ENGINEERING↗
DOE OSTI2015

SCALE 6.2 Continuous-energy Tsunami- 3D capabilities - 14566

The TSUNAMI (Tools for Sensitivity and Uncertainty Analysis Methodology Implementation) capabilities within the SCALE code system make use of sensitivity coefficients for an extensive number of criticality safety applications, such as quantifying the data-induced uncertainty in the eigenvalue of critical systems, assessing the neutronic similarity between different systems, quantifying computational biases, and guiding nuclear data adjustment studies. The need to model geometrically complex systems with improved ease of use and fidelity and the desire to extend TSUNAMI analysis to advanced applications have motivated the development of a SCALE 6.2 module for calculating sensitivity coefficients using three-dimensional (3D) continuous-energy (CE) Monte Carlo methods: CE TSUNAMI-3D. This paper provides an overview of the theory, implementation, and capabilities of the CE TSUNAMI-3D sensitivity analysis methods. CE TSUNAMI contains two methods for calculating sensitivity coefficients in eigenvalue sensitivity applications: (1) the Iterated Fission Probability (IFP) method and (2) the Contribution-Linked eigenvalue sensitivity/Uncertainty estimation via Track length importance Characterization (CLUTCH) method. This work also presents the Generalized Adjoint Response in Monte Carlo method (GEAR-MC), a first-of-its-kind approach for calculating adjoint-weighted, generalized response sensitivity coefficients - such as flux responses or reaction rate ratios - in CE Monte Carlo applications. The accuracy and efficiency of the CE TSUNAMI-3D eigenvalue sensitivity methods are assessed from a user perspective in a companion publication, and the accuracy and features of the CE TSUNAMI-3D GEAR-MC methods are detailed in this paper. (authors)

42 ENGINEERING↗
DOE OSTI2013

Monte Carlo solution methods in a moment-based scale-bridging algorithm for thermal radiative transfer problems: Comparison with Fleck and Cummings

We have developed a moment-based scale-bridging algorithm for thermal radiative transfer problems. The algorithm takes the form of well-known nonlinear-diffusion acceleration which utilizes a low-order (LO) continuum problem to accelerate the solution of a high-order (HO) kinetic problem. The coupled nonlinear equations that form the LO problem are efficiently solved using a preconditioned Jacobian-free Newton-Krylov method. This work demonstrates the applicability of the scale-bridging algorithm with a Monte Carlo HO solver and reports the computational efficiency of the algorithm in comparison to the well-known Fleck-Cummings algorithm. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A Wigner Monte Carlo approach to density functional theory

In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn–Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales very well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn–Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Analysis of Plane-Parallel Electron Beam Propagation in Different Media by Numerical Simulation Methods

Simulation by the Monte Carlo method is widely used to calculate the character of ionizing radiation interaction with substance. A wide variety of programs based on the given method allows users to choose the most suitable package for solving computational problems. In turn, it is important to know exactly restrictions of numerical systems to avoid gross errors. Results of estimation of the feasibility of application of the program PCLab (Computer Laboratory, version 9.9) for numerical simulation of the electron energy distribution absorbed in beryllium, aluminum, gold, and water for industrial, research, and clinical beams are presented. The data obtained using programs ITS and Geant4 being the most popular software packages for solving the given problems and the program PCLab are presented in the graphic form. A comparison and an analysis of the results obtained demonstrate the feasibility of application of the program PCLab for simulation of the absorbed energy distribution and dose of electrons in various materials for energies in the range 1–20 MeV.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

Low-Z linac targets for low-MV gold nanoparticle radiation therapy

Purpose: To investigate the potential of low-Z/low-MV (low-Z) linac targets for gold nanoparticle radiotherapy (GNPT) and to determine the microscopic dose enhancement ratio (DER) due to GNP for the alternative beamlines. In addition, to evaluate the degradation of dose enhancement arising from the increased attenuation of x rays and larger skin dose in water for the low-MV beams compared to the standard linac. Methods: Monte Carlo simulations were used to compute dose and DER for various flattening-filter-free beams (2.5, 4, 6.5 MV). Target materials were beryllium, diamond, and tungsten-copper high-Z target. Target thicknesses were selected based on 20%, 60%, 70%, and 80% of the continuous slowing down approximation electron ranges for a given target material and energy. Evaluation of the microscopic DER was carried out for 100 nm GNP including the degradation factors due to beam attenuation. Results: The greatest increase in DER compared to the standard 6.5 MV linac was for a 2.5 MV Be-target (factor of ∼2). Skin dose ranged from ∼10% (Be, 6.5 MV-80%) to ∼85% (Be, 2.5 MV-20%) depending on the target case. Attenuation of 2.5 MV beams at 22 cm was higher by ∼75% compared with the standard beam. Taking into account the attenuation at 22 cm depth, the effective dose enhancement was up to ∼60% above the DER of the high-Z target. For these cases the effective DER ranged between ∼1.6 and 6 compared with the standard linac. Conclusions: Low-Z (2.5 MV) GNPT is possible even after accounting for greater beam attenuation for deep-seated tumors (22 cm) and the increased skin dose. Further, it can lead to significant sparing of normal tissue while simultaneously escalating the dose in the tumor cells.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

Advanced Capability of Monte Carlo Transport and Depletion Calculation Program SuperMC for Fusion and Fission Applications

Since the advantages of high simulation accuracy and flexible geometry representation, the Monte Carlo methods have been broadly adopted in nuclear design and analysis of nuclear energy systems. However, great challenges exist for the current Monte Carlo methods including the calculation modeling of complex geometries, slow convergence of complex calculation, etc. Super Monte Carlo Simulation Program for Nuclear and Radiation Process (SuperMC), developed by FDS team, is a general purpose, intelligent and multi-functional program for the design and safety evaluation of nuclear systems, which is designed to perform the comprehensive neutronics calculation. The latest version of SuperMC can accomplish the transport calculation of n,{gamma} for criticality and shielding problems, depletion calculation of isotopes, and has been integrated with the functions of automatic modeling, visualization and cloud computing. The latest progress will be introduced in this paper. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Low energy isomers of (H{sub 2}O){sub 25} from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations

We report new global minimum candidate structures for the (H{sub 2}O){sub 25} cluster that are lower in energy than the ones reported previously and correspond to hydrogen bonded networks with 42 hydrogen bonds and an interior, fully coordinated water molecule. These were obtained as a result of a hierarchical approach based on initial Monte Carlo Temperature Basin Paving sampling of the cluster's Potential Energy Surface with the Effective Fragment Potential, subsequent geometry optimization using the Molecular Tailoring Approach with the fragments treated at the second order Møller-Plesset (MP2) perturbation (MTA-MP2) and final refinement of the entire cluster at the MP2 level of theory. The MTA-MP2 optimized cluster geometries, constructed from the fragments, were found to be within <0.5 kcal/mol from the minimum geometries obtained from the MP2 optimization of the entire (H{sub 2}O){sub 25} cluster. In addition, the grafting of the MTA-MP2 energies yields electronic energies that are within <0.3 kcal/mol from the MP2 energies of the entire cluster while preserving their energy rank order. Finally, the MTA-MP2 approach was found to reproduce the MP2 harmonic vibrational frequencies, constructed from the fragments, quite accurately when compared to the MP2 ones of the entire cluster in both the HOH bending and the OH stretching regions of the spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Impurity lattice Monte Carlo for hypernuclei

Abstract We consider the problem of including $$\varLambda $$ Λ hyperons into the ab initio framework of nuclear lattice effective field theory. In order to avoid large sign oscillations in Monte Carlo simulations, we make use of the fact that the number of hyperons is typically small compared to the number of nucleons in the hypernuclei of interest. This allows us to use the impurity lattice Monte Carlo method, where the minority species of fermions in the full nuclear Hamiltonian is integrated out and treated as a worldline in Euclidean projection time. The majority fermions (nucleons) are treated as explicit degrees of freedom, with their mutual interactions described by auxiliary fields. This is the first application of the impurity lattice Monte Carlo method to systems where the majority particles are interacting. Here, we show how the impurity Monte Carlo method can be applied to compute the binding energies of the light hypernuclei. In this exploratory work we use spin-independent nucleon–nucleon and hyperon–nucleon interactions to test the computational power of the method. We find that the computational effort scales approximately linearly in the number of nucleons. The results are very promising for future studies of larger hypernuclear systems using chiral effective field theory and realistic hyperon–nucleon interactions, as well as applications to other quantum many-body systems.

Frame, Dillon↗
DOE OSTI2016

Sci-Sat AM: Radiation Dosimetry and Practical Therapy Solutions - 02: Dosimetric effects of gold nanoparticle surface coatings

Introduction: Gold nanoparticles (GNPs) can enhance radiation therapy within a tumour, increasing local energy deposition under irradiation, but experimental evidence suggests the enhancement is not as large as predicted by dose enhancement alone. Many studies neglect to account for surface coatings that are frequently used to optimize GNP uptake and biological distribution. This study uses Monte Carlo methods to investigate the consequences on local dose enhancement due to including these surface coatings. Methods: Using the PENELOPE Monte Carlo code system, GNP irradiation was simulated both with and without surface coatings of polyethylene glycol (PEG) of various molecular weights. Dose was scored to the gold, coating, and surrounding water, and the dosimetric differences between these scenarios were examined. Results: The simulated PEG coating absorbs a large portion of the energy that would otherwise be deposited in the medium. The mean dose to water was reduced by up to 2.5, 3.5, and 4.5% for GNPs of diameters 50, 20, and 10 nm, respectively. This effect was more pronounced for smaller GNPs, thicker coatings, and low photon source energies where the enhancement due to GNPs is the greatest. The molecular weight of the coating material did not have a significant impact on the dose. Conclusions: The inclusion of a coating material in GNP enhanced radiation may reduce the dose enhancement due to the nanoparticles. Both the composition and size of the coating play a role in the level of this reduction and should be considered carefully.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SCALE 6.2 Continuous-Energy TSUNAMI-3D Capabilities

The TSUNAMI (Tools for Sensitivity and UNcertainty Analysis Methodology Implementation) capabilities within the SCALE code system make use of sensitivity coefficients for an extensive number of criticality safety applications, such as quantifying the data-induced uncertainty in the eigenvalue of critical systems, assessing the neutronic similarity between different systems, quantifying computational biases, and guiding nuclear data adjustment studies. The need to model geometrically complex systems with improved ease of use and fidelity and the desire to extend TSUNAMI analysis to advanced applications have motivated the development of a SCALE 6.2 module for calculating sensitivity coefficients using three-dimensional (3D) continuous-energy (CE) Monte Carlo methods: CE TSUNAMI-3D. This paper provides an overview of the theory, implementation, and capabilities of the CE TSUNAMI-3D sensitivity analysis methods. CE TSUNAMI contains two methods for calculating sensitivity coefficients in eigenvalue sensitivity applications: (1) the Iterated Fission Probability (IFP) method and (2) the Contributon-Linked eigenvalue sensitivity/Uncertainty estimation via Track length importance CHaracterization (CLUTCH) method. This work also presents the GEneralized Adjoint Response in Monte Carlo method (GEAR-MC), a first-of-its-kind approach for calculating adjoint-weighted, generalized response sensitivity coefficients—such as flux responses or reaction rate ratios—in CE Monte Carlo applications. The accuracy and efficiency of the CE TSUNAMI-3D eigenvalue sensitivity methods are assessed from a user perspective in a companion publication, and the accuracy and features of the CE TSUNAMI-3D GEAR-MC methods are detailed in this paper.

42 ENGINEERING↗
DOE OSTI2013

Internal energy relaxation in shock wave structure

The Wang Chang-Uhlenbeck (WCU) equation is numerically integrated to characterize the internal structure of Mach 3 and Mach 5 shock waves in a gas with excitation in the internal energy states for the treatment of inelastic collisions. Elastic collisions are modeled with the hard sphere collision model and the transition rates for the inelastic collisions modified appropriately using probabilities based on relative velocities of the colliding particles. The collision integral is evaluated by the conservative discrete ordinate method [F. Tcheremissine, “Solution of the Boltzmann kinetic equation for high-speed flows,” Comput. Math. Math. Phys. 46, 315–329 (2006); F. Cheremisin, “Solution of the Wang Chang-Uhlenbeck equation,” Dokl. Phys. 47, 487–490 (2002)] developed for the Boltzmann equation. For the treatment of the diatomic molecules, the internal energy modes in the Boltzmann equation are described quantum mechanically given by the WCU equation. As a first step in the treatment of the inelastic collisions by the WCU equation, a two- and three-quantum system is considered to study the effect of the varying of (1) the inelastic cross section and (2) the energy gap between the quantum energy states. An alternative method, the direct simulation Monte Carlo method, is used for the Mach 3 shock wave to ensure the consistency of implementation in the two methods and there is an excellent agreement between the two methods. The results from the WCU implementation showed consistent trends for the Mach 3 and Mach5 standing shock waves simulations. Inelastic contributions change the downstream equilibrium state and allow the flow to transition to the equilibrium state further upstream.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Air-kerma strength determination of a new directional {sup 103}Pd source

Purpose: A new directional {sup 103}Pd planar source array called a CivaSheet™ has been developed by CivaTech Oncology, Inc., for potential use in low-dose-rate (LDR) brachytherapy treatments. The array consists of multiple individual polymer capsules called CivaDots, containing {sup 103}Pd and a gold shield that attenuates the radiation on one side, thus defining a hot and cold side. This novel source requires new methods to establish a source strength metric. The presence of gold material in such close proximity to the active {sup 103}Pd region causes the source spectrum to be significantly different than the energy spectra of seeds normally used in LDR brachytherapy treatments. In this investigation, the authors perform air-kerma strength (S{sub K}) measurements, develop new correction factors for these measurements based on an experimentally verified energy spectrum, and test the robustness of transferring S{sub K} to a well-type ionization chamber. Methods: S{sub K} measurements were performed with the variable-aperture free-air chamber (VAFAC) at the University of Wisconsin Medical Radiation Research Center. Subsequent measurements were then performed in a well-type ionization chamber. To realize the quantity S{sub K} from a directional source with gold material present, new methods and correction factors were considered. Updated correction factors were calculated using the MCNP 6 Monte Carlo code in order to determine S{sub K} with the presence of gold fluorescent energy lines. In addition to S{sub K} measurements, a low-energy high-purity germanium (HPGe) detector was used to experimentally verify the calculated spectrum, a sodium iodide (NaI) scintillating counter was used to verify the azimuthal and polar anisotropy, and a well-type ionization chamber was used to test the feasibility of disseminating S{sub K} values for a directional source within a cylindrically symmetric measurement volume. Results: The UW VAFAC was successfully used to measure the S{sub K} of four CivaDots with reproducibilities within 0.3%. Monte Carlo methods were used to calculate the UW VAFAC correction factors and the calculated spectrum emitted from a CivaDot was experimentally verified with HPGe detector measurements. The well-type ionization chamber showed minimal variation in response (<1.5%) as a function of source positioning angle, indicating that an American Association of Physicists in Medicine (AAPM) Accredited Dosimetry Calibration Laboratory calibrated well chamber would be a suitable device to transfer an S{sub K}-based calibration to a clinical user. S{sub K} per well-chamber ionization current ratios were consistent among the four dots measured. Additionally, the measurements and predictions of anisotropy show uniform emission within the solid angle of the VAFAC, which demonstrates the robustness of the S{sub K} measurement approach. Conclusions: This characterization of a new {sup 103}Pd directional brachytherapy source helps to establish calibration methods that could ultimately be used in the well-established AAPM Task Group 43 formalism. Monte Carlo methods accurately predict the changes in the energy spectrum caused by the fluorescent x-rays produced in the gold shield.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Moment-preserving Monte-Carlo Coulomb collision method for particle codes

Binary-pairing Monte-Carlo methods are widely used in particle-in-cell codes to capture effects of small angle Coulomb collisions. These methods preserve momentum and energy exactly when the simulation particles have equal weights. However, when the interacting particles are of varying weight, these physical conservation laws are only preserved on average. Here, we 1) extend these methods to weighted particles such that the scattering physics is correct on average, and 2) describe a new method for adjusting the particle velocities post scatter to restore exact conservation of momentum and energy. In conclusion, the efficacy of the model is illustrated with various test problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗