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At least 235 records · Page 13

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DOE OSTI2017

A post-processing method to simulate the generalized RF sheath boundary condition

For applications of ICRF power in fusion devices, control of RF sheath interactions is of great importance. A sheath boundary condition (SBC) was previously developed to provide an effective surface impedance for the interaction of the RF sheath with the waves. The SBC enables the surface power flux and rectified potential energy available for sputtering to be calculated. For legacy codes which cannot easily implement the SBC, or to speed convergence in codes which do implement it, we consider here an approximate method to simulate SBCs by post-processing results obtained using other, e.g. conducting wall, boundary conditions. The basic approximation is that the modifications resulting from the generalized SBC are driven by a fixed incoming wave which could be either a fast wave or a slow wave. Finally, the method is illustrated in slab geometry and compared with exact numerical solutions; it is shown to work very well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions that relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2016

Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures

Grain boundaries have a major impact on material properties, but explicit consideration of the complex geometries of grain structures in simulations poses a challenge. In this paper, we present a general method for incorporating the effect of grain boundaries based on the Smoothed Boundary Method (SBM). By using multiple domain parameters to define the domains of different grains, this method circumvents time-consuming mesh generation steps that are associated with finite element calculations involving complex microstructures. To validate the approach, we evaluate the accuracy of the SBM against the sharp interface method. The capabilities of this approach were demonstrated through simulations of surface and grain boundary diffusion, as well as those of electrochemical impedance spectroscopy. We conclude this method is applicable to many material systems in which grain boundaries play a crucial role.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Development of the multigroup cross section library for the CASL neutronics simulator MPACT: Method and procedure

The MPACT neutronics module of the Consortium for Advanced Simulation of Light Water Reactors (CASL) core simulator is a 3D whole core transport code being developed for the CASL toolset known as the Virtual Environment for Reactor Analysis (VERA). Key characteristics of the MPACT code include a subgroup method for resonance self-shielding and a whole-core transport solver with a 2D/1D synthesis method. The AMPX and SCALE code packages have been significantly improved to include intermediate resonance parameters, as well as new modules to enhance the accuracy of resonance data and scattering matrices for the Bondarenko approach and transport cross sections of hydrogen. In addition, CASL XSTools have been developed to generate the MPACT multigroup cross section library. A simple super-homogenization method for 238U has been developed to resolve reaction rate discrepancy issues caused by angle-dependent total cross sections, poor scattering matrices, and a poor resonance interference model at coarse group structure. Here, due to the limitation of computing capacity that can occur even in high performance computing, a new 51-group structure has been developed for efficient simulation that is applicable for both pressurized water reactor (PWR) and boiling water reactor (BWR) simulations. A new ENDF/B-VII.1 MPACT 51-group library has been developed using the AMPX/SCALE and XSTools code packages, and it has been verified and validated by performing various benchmark calculations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

Coarse-Grained-Particle Method for Simulation of Liquid–Solids Reacting Flows

A coarse-grained-particle method (CGPM) that tracks fewer particles and their collisions by lumping several real particles into computational parcels is developed. We demonstrate that the accuracy of CGPM can be improved by properly selecting interpolation schemes used to compute flow variables at particle and computational grid locations. The computational speed of CGPM was shown to be similar to that of a widely used and less accurate particle in cell method (PIC). Finally, a chemical reaction mechanism based on rare earth elements (REE) leaching from coal byproducts was implemented with CGPM to study the effects of several flow and design parameters on the leaching process. A counter-current reactor was studied and optimized to maximize the mass fraction of REE in the liquid solution. As a result, the CGPM can now be employed to cheaply and accurately solve industrial-scale problems containing millions of computational parcels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

SU-E-T-805: Verification of the Simplified Monte Carlo Method for Simulation in An Inhomogeneous Phantom

Purpose: A simplified Monte Carlo (SMC) method has been developed to obtain fast and accurate dose calculation in heterogeneous tissues to improve the accuracy of dose calculation. We have applied the SMC method to calculation of dose kernels for the pencil beam scanning. While the SMC method tracks individual primary protons in medium, it simplifies the dose calculation by using a measured depth-dose distribution instead of considering nuclear reactions and tracking secondary particles. To verify the accuracy of SMC calculation, we compared a dose-calculation Result using the SMC method with that using the Full Monte Carlo (FMC) method in an inhomogeneous phantom. Methods: As a model of the inhomogeneous media, we considered a phantom complied of a rectangular acrylic block of size 150*300*200 mm {sup 3} immersed in water within a virtual container with a size of 300*300*400 mm{sup 3}. Results: We found excellent agreement of overall dose distributions between the SMC and FMC methods. As for the laterally integrated depth-dose distributions, slight difference was found in front of the second Bragg-Peak between the two algorithms. While it took 25717.0 s on 2.7 GHz Intel Core i7 for the FMC method to complete the calculation, it took 15.4 s for the SMC method to complete it. The SMC method can calculate the dose distribution approximately 1675 times faster than the FMC method. Conclusion: The dose distribution obtained by SMC method agreed well that obtained by the FMC method in a simple inhomogeneous phantom. In contrast, calculation time by the SMC method has been reduced by three orders in magnitude compared with the FMC method.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

SU-F-BRE-10: Methods to Simulate and Measure the Attenuation for Modeling a Couch Top with Rails for FFF Treatment Delivery On the Varian Edge Linac

Purpose: To measure attenuation for modelling of the KVue Couchtop for 6X and 10X FFF SRS/SBRT treatment Methods: Treatment planning simulation studies were done using 6X FFF beams to estimate the dosimetric impact of KVue couchtops (including the Q-Fix IGRT [carbon fiber] and Calypso [nonconductive Kevlar material]) with a structure model obtained from a research workstation (Eclipse, advanced planning interface (API) v13). Prior to installation on the Varian Edge linac, the couchtop along with (Kevlar) rails were CT scanned with the rails at various positions. An additional scan with the couchtop 15cm above the CT table top was obtained with 20cm solid water to facilitate precised/indexed data acquisition. Measurements for attenuation were obtained for field sizes of 2, 4 and 10 cm{sup 2} at 42 gantry angles including 6 pairs of opposing fields and other angles for oblique delivery where the beams traversed the couchtop and or rails. The delivery was fully automated with xml scripts running in developer mode. The results were then used to determine an accurate structure model for AAA (Eclipse v11) planning of IMRT and RapidArc delivery. Results: The planning simulation relative dose attenuation for oblique entry was not significantly different than the Exact IGRT or BrainLab iBeam couch except that the rails added 6% additional attenuation. The relative attenuation measurements for PA, PA (rails: inner position), oblique, oblique (rails: outer position), oblique (rails: inner position) were: −2.0%, −2.5%, −15.6%, −2.5%, −5.0% for 6X FFF and −1.4%, −1.5%, −12.2%, − 2.5%, −5.0% for 10X FFF with slight decrease in attenuation versus field size. A Couch structure model (with HU values) was developed. Calculation compared to measurement showed good agreement except for oblique (rails: outer position) where differences approached a magnitude of 6%. Conclusion: A model of the couch structures has been developed accounting for attenuation for FFF beams.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2020

Tight-Binding-Based Method for Simulations of Complex Materials with Accompanying Database

The NRL-Tight-Binding (NRL-TB) method has been applied successfully to many monatomic, binary, and a few ternary systems. The method consists of a fit to Density Functional Theory (DFT) results and has transferability beyond the fitted DFT database including performing tight-binding molecular dynamics simulations. We are working on a new website with a detailed guide of how to use the method in performing the fit to DFT results (Fitting Code) and obtaining non-orthogonal TB parameters expressed in a polynomial form as environment-dependent Slater-Koster parameters (on-site terms), and neighbor distance-dependent Hamiltonian and Overlap terms. These parameters are then used in a Static Code to verify or make predictions for large systems often beyond the computational capabilities of standard DFT codes. Our starting point was a website developed at NRL some years ago which NRL no longer supports. We have now been augmenting that website with new examples of expanding the original capabilities of the method such as incorporating in the codes f-electron states. Our website (esd.cos.gmu.edu/tb) contains two separate branches: One named NRL-TB with the full documentation of the method including source codes and examples. The other branch, named ESD-dB, is a library of electronic structure calculations for all the monatomic elements (a subset of the elements also found in a recent book by the author of this proposal. See reference 22) and an approximately 700 hundred compounds in specific crystal structures. We discuss below the progress made so far in improving and expanding the capabilities of our TB method and the plans for further extensions of our approach.

36 MATERIALS SCIENCE↗

NASA NTRS1996

The Chimera Method of Simulation for Unsteady Three-Dimensional Viscous Flow

The Chimera overset grid method is reviewed and discussed in the context of a method of solution and analysis of unsteady three-dimensional viscous flows. The state of maturity of the various pieces of support software required to use the approach is discussed. A variety of recent applications of the method is presented. Current limitations of the approach are defined.

Meakin, Robert L.↗

DOE OSTI2023

A global significance evaluation method using simulated events

In High-Energy Physics experiments it is often necessary to evaluate the global statistical significance of apparent resonances observed in invariant mass spectra. One approach to determining significance is to use simulated events to find the probability of a random fluctuation in the background mimicking a real signal. As a high school summer project, we demonstrate a method with Monte Carlo simulated events to evaluate the global significance of a potential resonance with some assumptions. This method for determining significance is general and can be applied, with appropriate modification, to other resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

Final Report for Integrated Multiscale Modeling of Molecular Computing Devices

In collaboration with researchers at Vanderbilt University, North Carolina State University, Princeton and Oakridge National Laboratory we developed multiscale modeling and simulation methods capable of modeling the synthesis, assembly, and operation of molecular electronics devices. Our role in this project included the development of coarse-grained molecular and mesoscale models and simulation methods capable of simulating the assembly of millions of organic conducting molecules and other molecular components into nanowires, crossbars, and other organized patterns.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Cognitive simulation models for inertial confinement fusion: Combining simulation and experimental data

The design space for inertial confinement fusion (ICF) experiments is vast, and experiments are extremely expensive. Researchers rely heavily on computer simulations to explore the design space in search of high-performing implosions. However, ICF multiphysics codes must make simplifying assumptions, and thus deviate from experimental measurements for complex implosions. For more effective design and investigation, simulations require input from past experimental data to better predict future performance. In this work, we describe a cognitive simulation method for combining simulation and experimental data into a common, predictive model. This method leverages a machine learning technique called “transfer learning,” the process of taking a model trained to solve one task, and partially retraining it on a sparse dataset to solve a different, but related task. In the context of ICF design, neural network models are trained on large simulation databases and partially retrained on experimental data, producing models that are far more accurate than simulations alone. Here, we demonstrate improved model performance for a range of ICF experiments at the National Ignition Facility and predict the outcome of recent experiments with less than 10% error for several key observables. We discuss how the methods might be used to carry out a data-driven experimental campaign to optimize performance, illustrating the key product—models that become increasingly accurate as data are acquired.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

SU-F-T-661: Dependence of Gold Nano Particles Cluster Morphology On Dose Enhancement of Photon Radiation Therapy Apply for Radiation Biology Effect

Purpose: Injected gold nano particles (GNPs) to a body for dose enhancement are known to form in the tumorcell cluster morphology. We investigated the dependence of dose enhancement on the morphology characteristic with an approximated morphology model by using Monte Carlo simulations. Methods: For MC simulation, TOPAS version 2.0P-03 was used. GNP cluster morphology was approximated as a body center cubic(BCC) model by placing 8 GNPs at the corner and one at the center of cube with length from 2.59 µm to 0.25 µm located in a 4 µm length water filled cube phantom. 4 µm length square shaped beams of poly-energetic 50, 260 kVp photons were irradiated to the water filled cube phantom with 100 nm diameter GNPs in it. Dose enhancement ratio(DER) was computed as a function of distance from the surface of the GNP at the cube center for 18 cubes geometries. For scoring particles, 10 nm width of concentric shell shaped detector was constructed up to 100 nm from the center. Total dose in a sphere of 100 nm radius of detector were normalized to 2.59 µm length cube morphology. To verified biological effect of BCC model applied to cell survival curve fitting. Results: DER increase as the distance of the GNPs reduces. DER was largest for 0.25 µm length cube. Dependence of GNP distance DER increment was 1.73, 1.60 for 50 kVp, 260 kVp photons, respectively. Also, Using BCC model applied to cell survival curve was well prediction. Conclusion: DER with GNPs was larger when they are closely packed in the phantom. Therefore, better therapeutic effects can be expected with close-packed GNPs. This research was supported by the NRF funded by the Ministry of Science, ICT & Future Planning (2012M3A9B6055201 and 2012R1A1A2042414), Samsung Medical Center grant[GFO1130081].

60 APPLIED LIFE SCIENCES↗

NASA NTRS1991

Assessing damping uncertainty in space structures with fuzzy sets

NASA has been interested in the development of methods for evaluating the predictive accuracy of structural dynamic models. This interest stems from the use of mathematical models in evaluating the structural integrity of all spacecraft prior to flight. Space structures are often too large and too weak to be tested fully assembled in a ground test lab. The predictive accuracy of a model depends on the nature and extent of its experimental verification. The further the test conditions depart from in-service conditions, the less accurate the model will be. Structural damping is known to be one source of uncertainty in models. The uncertainty in damping is explored in order to evaluate the accuracy of dynamic models. A simple mass-spring-dashpot system is used to illustrate a comparison among three methods for propagating uncertainty in structural dynamics models: the First Order Method, the Numerical Simulation Method, and the Fuzzy Set Method. The Fuzzy Set Method is shown to bound the range of possible responses and thus to provide a valuable limiting check on the First Order Method near resonant conditions. Fuzzy Methods are a relative inexpensive alternative to numerical simulation.

Ross, Timothy J.↗

DOE OSTI2016

TU-H-207A-08: Estimating Radiation Dose From Low-Dose Lung Cancer Screening CT Exams Using Tube Current Modulation

Purpose: The purpose of this work is to estimate effective and lung doses from a low-dose lung cancer screening CT protocol using Tube Current Modulation (TCM) across patient models of different sizes. Methods: Monte Carlo simulation methods were used to estimate effective and lung doses from a low-dose lung cancer screening protocol for a 64-slice CT (Sensation 64, Siemens Healthcare) that used TCM. Scanning parameters were from the AAPM protocols. Ten GSF voxelized patient models were used and had all radiosensitive organs identified to facilitate estimating both organ and effective doses. Predicted TCM schemes for each patient model were generated using a validated method wherein tissue attenuation characteristics and scanner limitations were used to determine the TCM output as a function of table position and source angle. The water equivalent diameter (WED) was determined by estimating the attenuation at the center of the scan volume for each patient model. Monte Carlo simulations were performed using the unique TCM scheme for each patient model. Lung doses were tallied and effective doses were estimated using ICRP 103 tissue weighting factors. Effective and lung dose values were normalized by scanspecific 32 cm CTDIvol values based upon the average tube current across the entire simulated scan. Absolute and normalized doses were reported as a function of WED for each patient. Results: For all ten patients modeled, the effective dose using TCM protocols was below 1.5 mSv. Smaller sized patient models experienced lower absolute doses compared to larger sized patients. Normalized effective and lung doses showed some dependence on patient size (R2 = 0.77 and 0.78, respectively). Conclusion: Effective doses for a low-dose lung screening protocol using TCM were below 1.5 mSv for all patient models used in this study. Institutional research agreement, Siemens Healthcare; Past recipient, research grant support, Siemens Healthcare; Consultant, Toshiba America Medical Systems; Consultant, Samsung Electronics.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2017

Application of the Quadrupole Method for Simulation of Passive Thermography

Passive thermography has been shown to be an effective method for in-situ and real time nondestructive evaluation (NDE) to measure damage growth in a composite structure during cyclic loading. The heat generation by subsurface flaw results in a measurable thermal profile at the surface. This paper models the heat generation as a planar subsurface source and calculates the resultant temperature profile at the surface using a three dimensional quadrupole. The results of the model are compared to finite element simulations of the same planar sources and experimental data acquired during cyclic loading of composite specimens.

Winfree, William P.↗

DOE OSTI2019

Assessment of HRA method predictions against operating crew performance: Part II: Overall simulator data, HRA method predictions, and intra-method comparisons

This is the third in a series of four papers documenting two large-scale human reliability analysis (HRA) empirical studies – the International HRA Empirical Study and the US HRA Empirical Study. Here, the goal of the two studies was to develop an empirically-based understanding of the performance, strengths, and weaknesses of HRA methods by comparing HRA method predictions against actual operator performance in simulated accident scenarios on nuclear power plant (NPP) simulators. However, since in most cases only a single HRA team applied a given method in the International study, it was often difficult to separate analyst effects from variability in results related to the methods themselves. Since at least two HRA teams used each of the HRA methods in the US Study, intra-method comparisons were performed to identify method strengths and weaknesses independent of analyst specific effects where possible. This paper first summarizes the intra-method comparison results from the U.S. Study. Then, it discusses the reasons for the observed HRA predictive differences and the underlying methodological and guidance limitations that permitted the differences to arise. In the fourth paper, this information is combined wit h the results of the comparisons of method predictions to the actual crew data, from both the International and U.S. Studies, to develop the final conclusions about overall strengths and weaknesses of HRA methods.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2021

A New Method for Simulating Photoprocesses in Astrochemical Models

We propose a new model for treating solid-phase photoprocesses in interstellar ice analogues. In this approach, photoionization and photoexcitation are included in more detail, and the production of electronically-excited (suprathermal) species is explic- itly considered. In addition, we have included non-thermal, non-diffusive chemistry to account for the low-temperature characteristic of cold cores. As an initial test of our method, we have simulated two previous experimental studies involving the UV irradiation of pure solid O2. In contrast to previous solid-state astrochemical model calculations which have used gas-phase photoabsorption cross-sections, we have em- ployed solid-state cross-sections in our calculations. This method allows the model to be tested using well-constrained experiments rather than poorly constrained gas-phase abundances in ISM regions. Our results indicate that inclusion of non-thermal reac- tions and suprathermal species allows for reproduction of low-temperature solid-phase photoprocessing that simulate interstellar ices within cold ( 10 K) dense cores such as TMC-1.

astrochemical modeling↗