Publications

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This report provides a summary of notes for building and running the Sandia Computational Engine for Particle Transport for Radiation Effects (SCEPTRE) code. SCEPTRE is a general- purpose C++ code for solving the linear Boltzmann transport equation in serial or parallel using unstructured spatial finite elements, multigroup energy treatment, and a variety of angular treatments including discrete ordinates (Sn) and spherical harmonics (Pn). Either the first-order form of the Boltzmann equation or one of the second-order forms may be solved. SCEPTRE requires a small number of open-source Third Party Libraries (TPL) to be available, and example scripts for building these TPL are provided. The TPL needed by SCEPTRE are Trilinos, Boost, and Netcdf. SCEPTRE uses an autotools build system, and a sample configure script is provided. Running the SCEPTRE code requires that the user provide a spatial finite-elements mesh in Exodus format and a cross section library in a format that will be described. SCEPTRE uses an xml-based input, and several examples will be provided.

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This report provides a summary of notes for building and running the Sandia Computational Engine for Particle Transport for Radiation Effects (SCEPTRE) code. SCEPTRE is a general- purpose C++ code for solving the li near Boltzmann transport equation in serial or parallel using unstructured spatial finite elements, multigroup energy treatment, and a variety of angular treatments including discrete ordinates and spherical harmonics. Either the first-order form of the Boltzmann equation or one of the second-order forms may be solved. SCEPTRE requires a small number of open-source Third Part y Libraries (TPL) to be available, and example scripts for building these TPLs are provided. The TPLs needed by SCEPTRE are Trilinos, boost, and netcdf. SCEPTRE uses an autotools build system , and a sample configure script is provided. Running the SCEPTRE code requires that the user provide a spatial finite-elements mesh in Exodus format and a cross section library in a format that will be described. SCEPTRE uses an xml-based input, and several examples will be provided.

This document includes details of the angular quadrature sets available in SCEPTRE for performing numerical integrations in the angular phase space. The angular dependence of the boundary and fixed-source terms an d initial angular flux are specified by angular index rather than by direction. It is, therefore, necessary to know the mapping from a specific direction to a direction index. This document includes angular quadrature weights and direction cosines for most of the quadrature sets available in SCEPTRE.

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The design of satellites usually includes the objective of minimizing mass due to high launch costs, which is challenging due to the need to protect sensitive electronics from the space radiation environment by means of radiation shielding. This is further complicated by the need to account for uncertainties, e.g. in manufacturing. There is growing interest in automated design optimization and uncertainty quantification (UQ) techniques to help achieve that objective. Traditional optimization and UQ approaches that rely exclusively on response functions (e.g. dose calculations) can be quite expensive when applied to transport problems. Previously we showed how adjoint-based transport sensitivities used in conjunction with gradient-based optimization algorithms can be quite effective in designing mass-efficient electron and/or proton shields in one- or two-dimensional Cartesian geometries. In this paper we extend that work to UQ and to robust design (i.e. optimization that considers uncertainties) in 2D. This consists primarily of using the sensitivities to geometric changes, originally derived for optimization, within relevant algorithms for UQ and robust design. We perform UQ analyses on previous optimized designs given some assumed manufacturing uncertainties. We also conduct a new optimization exercise that accounts for the same uncertainties. Our results show much improved computational efficiencies over previous approaches.

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This report provides a summary of notes for building and running the Sandia Computational Engine for Particle Transport for Radiation Effects (SCEPTRE) code. SCEPTRE is a general purpose C++ code for solving the Boltzmann transport equation in serial or parallel using unstructured spatial finite elements, multigroup energy treatment, and a variety of angular treatments including discrete ordinates and spherical harmonics. Either the first-order form of the Boltzmann equation or one of the second-order forms may be solved. SCEPTRE requires a small number of open-source Third Party Libraries (TPL) to be available, and example scripts for building these TPL's are provided. The TPL's needed by SCEPTRE are Trilinos, boost, and netcdf. SCEPTRE uses an autoconf build system, and a sample configure script is provided. Running the SCEPTRE code requires that the user provide a spatial finite-elements mesh in Exodus format and a cross section library in a format that will be described. SCEPTRE uses an xml-based input, and several examples will be provided. 5 6

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This milestone campaign was focused on coupling Sandia physics codes SIERRA low Mach module Fuego and RAMSES Boltzmann transport code Sceptre(Scefire). Fuego enables simulation of low Mach, turbulent, reacting, particle laden flows on unstructured meshes using CVFEM for abnormal thermal environments throughout SNL and the larger national security community. Sceptre provides simulation for photon, neutron, and charged particle transport on unstructured meshes using Discontinuous Galerkin for radiation effects calculations at SNL and elsewhere. Coupling these ”best of breed” codes enables efficient modeling of thermal/fluid environments with radiation transport, including fires (pool, propellant, composite) as well as those with directed radiant fluxes. We seek to improve the experience of Fuego users who require radiation transport capabilities in two ways. The first is performance. We achieve this through leveraging additional computational resources for Scefire, reducing calculation times while leaving unaffected resources for fluid physics. This approach is new to Fuego, which previously utilized the same resources for both fluid and radiation solutions. The second improvement enables new radiation capabilities, including spectral (banded) radiation, beam boundary sources, and alternate radiation solvers (i.e. Pn). This summary provides an overview of these achievements.

The goal of this milestone is to demonstrate effective coupling between the Sierra low-Mach module Fuego and the RAMSES Boltzmann transport (particle and radiation) code Sceptre.

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The efficiency of discrete ordinates transport sweeps depends on the scheduling algorithm, the domain decomposition, the problem to be solved, and the computational platform. Sweep scheduling algorithms may be categorized by their approach to several issues. In this paper we examine the strategy of domain overloading for mesh partitioning as one of the components of such algorithms. In particular, we extend the domain overloading strategy, previously defined and analyzed for structured meshes, to the general case of unstructured meshes. We also present computational results for both the structured and unstructured domain overloading cases. We find that an appropriate amount of domain overloading can greatly improve the efficiency of parallel sweeps for both structured and unstructured partitionings of the test problems examined on up to 105 processor cores.

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This report provides a summary of notes for building and running the Sandia Computational Engine for Particle Transport for Radiation Effects (SCEPTRE) code. SCEPTRE is a general purpose C++ code for solving the Boltzmann transport equation in serial or parallel using unstructured spatial finite elements, multigroup energy treatment, and a variety of angular treatments including discrete ordinates and spherical harmonics. Either the first-order form of the Boltzmann equation or one of the second-order forms may be solved. SCEPTRE requires a small number of open-source Third Party Libraries (TPL) to be available, and example scripts for building these TPL's are provided. The TPL's needed by SCEPTRE are Trilinos, boost, and netcdf. SCEPTRE uses an autoconf build system, and a sample configure script is provided. Running the SCEPTRE code requires that the user provide a spatial finite-elements mesh in Exodus format and a cross section library in a format that will be described. SCEPTRE uses an xml-based input, and several examples will be provided.

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Stochastic media transport problems have long posed challenges for accurate modeling. Brute force Monte Carlo or deterministic sampling of realizations can be expensive in order to achieve the desired accuracy. The well-known Levermore-Pomraning (LP) closure is very simple and inexpensive, but is inaccurate in many circumstances. We propose a generalization to the LP closure that may help bridge the gap between the two approaches. Our model consists of local calculations to approximately determine the relationship between ensemble-averaged angular fluxes and the corresponding averages at material interfaces. The expense and accuracy of the method are related to how "local" the model is and how much local detail it contains. We show through numerical results that our approach is more accurate than LP for benchmark problems, provided that we capture enough local detail. Thus we identify two approaches to using ensemble calculations for stochastic media calculations: direct averaging of ensemble results for transport quantities of interest, or indirect use via a generalized LP equation to determine those same quantities; in some cases the latter method is more efficient. However, the method is subject to creating ill-posed problems if insufficient local detail is included in the model.

We present an improved deterministic method for analyzing transport problems in random media. In the original method realizations were generated by means of a product quadrature rule; transport calculations were performed on each realization and the results combined to produce ensemble averages. In the present work we recognize that many of these realizations yield identical transport problems. We describe a method to generate only unique transport problems with the proper weighting to produce identical ensemble-averaged results at reduced computational cost. We also describe a method to ignore relatively unimportant realizations in order to obtain nearly identical results with further reduction in costs. Our results demonstrate that these changes allow for the analysis of problems of greater complexity than was practical for the original algorithm.

The efficiency of discrete-ordinates transport sweeps depends on the scheduling algorithm, domain decomposition, the problem to be solved, and the computational platform. Sweep scheduling algorithms may be categorized by their approach to several issues. In this paper we examine the strategy of domain overloading for mesh partitioning as one of the components of such algorithms. In particular, we extend the domain overloading strategy, previously defined and analyzed for structured meshes, to the general case of unstructured meshes. We also present computational results for both the structured and unstructured domain overloading cases. We find that an appropriate amount of domain overloading can greatly improve the efficiency of parallel sweeps for both structured and unstructured partitionings of the test problems examined on up to 105 processor cores.

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This report provides a summary of notes for building and running the Sandia Computational Engine for Particle Transport for Radiation Effects (SCEPTRE) code. SCEPTRE is a general purpose C++ code for solving the Boltzmann transport equation in serial or parallel using unstructured spatial finite elements, multigroup energy treatment, and a variety of angular treatments including discrete ordinates. Either the first-order form of the Boltzmann equation or one of the second-order forms may be solved. SCEPTRE requires a small number of open-source Third Party Libraries (TPL) to be available, and example scripts for building these TPL’s are provided. The TPL’s needed by SCEPTRE are Trilinos, boost, and netcdf. SCEPTRE uses an autoconf build system, and a sample configure script is provided. Running the SCEPTRE code requires that the user provide a spatial finite-elements mesh in Exodus format and a cross section library in a format that will be described. SCEPTRE uses an xml-based input, and several examples will be provided.

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This report describes the theoretical background on modeling electron transport in the presence of electric and magnetic fields by incorporating the effects of the Lorentz force on electron motion into the Boltzmann transport equation. Electromagnetic fields alter the electron energy and trajectory continuously, and these effects can be characterized mathematically by differential operators in terms of electron energy and direction. Numerical solution techniques, based on the discrete-ordinates and finite-element methods, are developed and implemented in an existing radiation transport code, SCEPTRE.

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The well-known "sweep" algorithm for inverting the streaming-plus-collision term in first-order deterministic radiation transport calculations has some desirable numerical properties. However, it suffers from parallel scaling issues caused by a lack of concurrency. The maximum degree of concurrency, and thus the maximum parallelism, grows more slowly than the problem size for sweeps-based solvers. We investigate a new class of parallel algorithms that involves recasting the streaming-plus-collision problem in prefix form and solving via cyclic reduction. This method, although computationally more expensive at low levels of parallelism than the sweep algorithm, offers better theoretical scalability properties. Previous work has demonstrated this approach for one-dimensional calculations; we show how to extend it to multidimensional calculations. Notably, for multiple dimensions it appears that this approach is limited to long-characteristics discretizations; other discretizations cannot be cast in prefix form. We implement two variants of the algorithm within the radlib/SCEPTRE transport code library at Sandia National Laboratories and show results on two different massively parallel systems. Both the "forward" and "symmetric" solvers behave similarly, scaling well to larger degrees of parallelism then sweeps-based solvers. We do observe some issues at the highest levels of parallelism (relative to the system size) and discuss possible causes. We conclude that this approach shows good potential for future parallel systems, but the parallel scalability will depend heavily on the architecture of the communication networks of these systems.

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Solid-state {sup 1}H magic angle spinning (MAS) NMR was used to investigate sulfonated Diels-Alder poly(phenlylene) polymer membranes. Under high spinning speed {sup 1}H MAS conditions, the proton environments of the sulfonic acid and phenylene polymer backbone are resolved. A double-quantum (DQ) filter using the rotor-synchronized back-to-back (BABA) NMR multiple-pulse sequence allowed the selective suppression of the sulfonic proton environment in the {sup 1}H MAS NMR spectra. This DQ filter in conjunction with a spin diffusion NMR experiment was then used to measure the domain size of the sulfonic acid component within the membrane. In addition, the temperature dependence of the sulfonic acid spin-spin relaxation time (T{sub 2}) was determined, providing an estimate of the activation energy for the proton dynamics of the dehydrated membrane.

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