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At least 199 records · Page 11

Fast approximate STEM image simulations from a machine learning model

Abstract Accurate quantum mechanical scanning transmission electron microscopy image simulation methods such as the multislice method require computation times that are too large to use in applications in high-resolution materials imaging that require very large numbers of simulated images. However, higher-speed simulation methods based on linear imaging models, such as the convolution method, are often not accurate enough for use in these applications. We present a method that generates an image from the convolution of an object function and the probe intensity, and then uses a multivariate polynomial fit to a dataset of corresponding multislice and convolution images to correct it. We develop and validate this method using simulated images of Pt and Pt–Mo nanoparticles and find that for these systems, once the polynomial is fit, the method runs about six orders of magnitude faster than parallelized CPU implementations of the multislice method while achieving a 1 − R 2 error of 0.010–0.015 and root-mean-square error/standard deviation of dataset being predicted of about 0.1 when compared to full multislice simulations.

47 OTHER INSTRUMENTATION↗

Comparative evaluation of test methods to simulate acoustic response of shroud-enclosed spacecraft structures

Test methods were evaluated to ascertain whether a spacecraft, properly tested within its shroud, could be vibroacoustic tested without the shroud, with adjustments made in the acoustic input spectra to simulate the acoustic response of the missing shroud. The evaluation was based on vibroacoustic test results obtained from a baseline model composed (1) of a spacecraft with adapter, lower support structure, and shroud; (2) of the spacecraft, adapter, and lower structure, but without the shroud; and (3) of the spacecraft and adapter only. Emphasis was placed on the magnitude of the acoustic input changes required to substitute for the shroud and the difficulty of making such input changes, and the degree of missimulation which can result from the performance of a particular, less-than optimum test. Conclusions are drawn on the advantages and disadvantages derived from the use of input spectra adjustment methods and lower support structure simulations. Test guidelines were also developed for planning and performing a launch acoustic-environmental test.

On, F. J.↗

Assessing the capability of continuum and discrete particle methods to simulate gas-solids flow using DNS predictions as a benchmark

For this study, gas–solids flow in a three-dimension periodic domain was numerically investigated by direct numerical simulation (DNS), computational fluid dynamic-discrete element method (CFD-DEM) and two-fluid model (TFM). DNS data obtained by finely resolving the flow around every particle are used as a benchmark to assess the validity of coarser DEM and TFM approaches. The CFD-DEM predicts the correct cluster size distribution and under-predicts the macro-scale slip velocity even with a grid size as small as twice the particle diameter. The TFM approach predicts larger cluster size and lower slip velocity with a homogeneous drag correlation. Although the slip velocity can be matched by a simple modification to the drag model, the predicted voidage distribution is still different from DNS: Both CFD-DEM and TFM over-predict the fraction of particles in dense regions and under-predict the fraction of particles in regions of intermediate void fractions. Also, the cluster aspect ratio of DNS is smaller than CFD-DEM and TFM. Since a simple correction to the drag model can predict a correct slip velocity, it is hopeful that drag corrections based on more elaborate theories that consider voidage gradient and particle fluctuations may be able to improve the current predictions of cluster distribution.

42 ENGINEERING↗

TH-E-18A-01: Developments in Monte Carlo Methods for Medical Imaging

Monte Carlo simulation methods are widely used in medical physics research and are starting to be implemented in clinical applications such as radiation therapy planning systems. Monte Carlo simulations offer the capability to accurately estimate quantities of interest that are challenging to measure experimentally while taking into account the realistic anatomy of an individual patient. Traditionally, practical application of Monte Carlo simulation codes in diagnostic imaging was limited by the need for large computational resources or long execution times. However, recent advancements in high-performance computing hardware, combined with a new generation of Monte Carlo simulation algorithms and novel postprocessing methods, are allowing for the computation of relevant imaging parameters of interest such as patient organ doses and scatter-to-primaryratios in radiographic projections in just a few seconds using affordable computational resources. Programmable Graphics Processing Units (GPUs), for example, provide a convenient, affordable platform for parallelized Monte Carlo executions that yield simulation times on the order of 10{sup 7} xray/ s. Even with GPU acceleration, however, Monte Carlo simulation times can be prohibitive for routine clinical practice. To reduce simulation times further, variance reduction techniques can be used to alter the probabilistic models underlying the x-ray tracking process, resulting in lower variance in the results without biasing the estimates. Other complementary strategies for further reductions in computation time are denoising of the Monte Carlo estimates and estimating (scoring) the quantity of interest at a sparse set of sampling locations (e.g. at a small number of detector pixels in a scatter simulation) followed by interpolation. Beyond reduction of the computational resources required for performing Monte Carlo simulations in medical imaging, the use of accurate representations of patient anatomy is crucial to the virtual generation of medical images and accurate estimation of radiation dose and other imaging parameters. For this, detailed computational phantoms of the patient anatomy must be utilized and implemented within the radiation transport code. Computational phantoms presently come in one of three format types, and in one of four morphometric categories. Format types include stylized (mathematical equation-based), voxel (segmented CT/MR images), and hybrid (NURBS and polygon mesh surfaces). Morphometric categories include reference (small library of phantoms by age at 50th height/weight percentile), patient-dependent (larger library of phantoms at various combinations of height/weight percentiles), patient-sculpted (phantoms altered to match the patient's unique outer body contour), and finally, patient-specific (an exact representation of the patient with respect to both body contour and internal anatomy). The existence and availability of these phantoms represents a very important advance for the simulation of realistic medical imaging applications using Monte Carlo methods. New Monte Carlo simulation codes need to be thoroughly validated before they can be used to perform novel research. Ideally, the validation process would involve comparison of results with those of an experimental measurement, but accurate replication of experimental conditions can be very challenging. It is very common to validate new Monte Carlo simulations by replicating previously published simulation results of similar experiments. This process, however, is commonly problematic due to the lack of sufficient information in the published reports of previous work so as to be able to replicate the simulation in detail. To aid in this process, the AAPM Task Group 195 prepared a report in which six different imaging research experiments commonly performed using Monte Carlo simulations are described and their results provided. The simulation conditions of all six cases are provided in full detail, with all necessary data on material composition, source, geometry, scoring and other parameters provided. The results of these simulations when performed with the four most common publicly available Monte Carlo packages are also provided in tabular form. The Task Group 195 Report will be useful for researchers needing to validate their Monte Carlo work, and for trainees needing to learn Monte Carlo simulation methods. In this symposium we will review the recent advancements in highperformance computing hardware enabling the reduction in computational resources needed for Monte Carlo simulations in medical imaging. We will review variance reduction techniques commonly applied in Monte Carlo simulations of medical imaging systems and present implementation strategies for efficient combination of these techniques with GPU acceleration. Trade-offs involved in Monte Carlo acceleration by means of denoising and “sparse sampling” will be discussed. A method for rapid scatter correction in cone-beam CT (<5 min/scan) will be presented as an illustration of the simulation speeds achievable with optimized Monte Carlo simulations. We will also discuss the development, availability, and capability of the various combinations of computational phantoms for Monte Carlo simulation of medical imaging systems. Finally, we will review some examples of experimental validation of Monte Carlo simulations and will present the AAPM Task Group 195 Report. Learning Objectives: Describe the advances in hardware available for performing Monte Carlo simulations in high performance computing environments. Explain variance reduction, denoising and sparse sampling techniques available for reduction of computational time needed for Monte Carlo simulations of medical imaging. List and compare the computational anthropomorphic phantoms currently available for more accurate assessment of medical imaging parameters in Monte Carlo simulations. Describe experimental methods used for validation of Monte Carlo simulations in medical imaging. Describe the AAPM Task Group 195 Report and its use for validation and teaching of Monte Carlo simulations in medical imaging.

60 APPLIED LIFE SCIENCES↗

An innovative exercise method to simulate orbital EVA work - Applications to PLSS automatic controls

An exercise method has been proposed which may satisfy the current need for a laboratory simulation representative of muscular, cardiovascular, respiratory, and thermoregulatory responses to work during orbital extravehicular activity (EVA). The simulation incorporates arm crank ergometry with a unique body support mechanism that allows all body position stabilization forces to be reacted at the feet. By instituting this exercise method in laboratory experimentation, an advanced portable life support system (PLSS) thermoregulatory control system can be designed to more accurately reflect the specific work requirements of orbital EVA.

Lantz, Renee↗

Scaling Methods for Simulating Aircraft In-Flight Icing Encounters

This paper discusses scaling methods which permit the use of subscale models in icing wind tunnels to simulate natural flight in icing. Natural icing conditions exist when air temperatures are below freezing but cloud water droplets are super-cooled liquid. Aircraft flying through such clouds are susceptible to the accretion of ice on the leading edges of unprotected components such as wings, tailplane and engine inlets. To establish the aerodynamic penalties of such ice accretion and to determine what parts need to be protected from ice accretion (by heating, for example), extensive flight and wind-tunnel testing is necessary for new aircraft and components. Testing in icing tunnels is less expensive than flight testing, is safer, and permits better control of the test conditions. However, because of limitations on both model size and operating conditions in wind tunnels, it is often necessary to perform tests with either size or test conditions scaled. This paper describes the theoretical background to the development of icing scaling methods, discusses four methods, and presents results of tests to validate them.

Anderson, David N.↗

Building Toward the Future in Chemical and Materials Simulation with Accessible and Intelligently Designed Web Applications

Over the last few decades, significant progress has been made in the development and use of electronic structure and other molecular simulation methods. As these methods become more mature and are able to simulate larger and more complex chemical simulations, the need for improvement in scientific visualization, molecular builders, simplified input to simulation methods, and the development of new approaches and languages to describe simulations, along with workflows to carry them out, becomes more apparent. In this chapter, we describe our recent efforts in developing a prototype open-source computational tool called Arrows that combines NWChem, SQL and NoSQL databases, email, web APIs, and web applications in a way that make molecular and materials modeling accessible to all scientists and engineers. At the same time, because of its simplified input, it provides a framework for expert users to carry out large numbers of calculations and run complex workflows.

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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.↗

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↗