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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

On the rejection-based algorithm for simulation and analysis of large-scale reaction networks

Stochastic simulation for in silico studies of large biochemical networks requires a great amount of computational time. We recently proposed a new exact simulation algorithm, called the rejection-based stochastic simulation algorithm (RSSA) [Thanh et al., J. Chem. Phys. 141(13), 134116 (2014)], to improve simulation performance by postponing and collapsing as much as possible the propensity updates. In this paper, we analyze the performance of this algorithm in detail, and improve it for simulating large-scale biochemical reaction networks. We also present a new algorithm, called simultaneous RSSA (SRSSA), which generates many independent trajectories simultaneously for the analysis of the biochemical behavior. SRSSA improves simulation performance by utilizing a single data structure across simulations to select reaction firings and forming trajectories. The memory requirement for building and storing the data structure is thus independent of the number of trajectories. The updating of the data structure when needed is performed collectively in a single operation across the simulations. The trajectories generated by SRSSA are exact and independent of each other by exploiting the rejection-based mechanism. We test our new improvement on real biological systems with a wide range of reaction networks to demonstrate its applicability and efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

One-dimensional particle-in-cell simulations of electrostatic Bernstein waves in plasmas with kappa velocity distributions

Electrostatic Bernstein waves that propagate exactly perpendicularly to a static magnetic field in an electron-ion plasma are investigated using one-and-two-halves dimensional particle-in-cell simulations. An ion-to-electron mass ratio of m{sub i}/m{sub e} = 100 is used, allowing sufficient separation of the electron and ion time scales while still accounting for the ion dynamics without resorting to exceptionally long simulation run times. As a consequence of the mass ratio used, both the high frequency electron Bernstein wave and the lower frequency ion Bernstein wave are resolved within a single simulation run. The simulations presented here use isotropic three-dimensional kappa velocity distributions as well as the widely used Maxwellian velocity distribution, and the results from using each of these velocity distributions are analysed and compared. The behaviour of the Bernstein waves is found to be significantly dependent on the spectral index, κ, of the kappa distribution in all frequency domains of the Bernstein waves. In both the Maxwellian and kappa cases, spectral analysis of the electric field (wave) intensities, as a function of ω and k, show very good agreement between the simulation results and the linear dispersion relation for Bernstein waves. This agreement serves to validate the simulation techniques used, as well as the theory of Bernstein waves in plasmas with a kappa velocity distribution. The intensity of the field fluctuations in the simulations containing an abundance of superthermal particles, i.e., where the plasma has a kappa velocity distribution with a low kappa index, is slightly higher compared to the simulations of plasmas with higher kappa values. The plasmas with low kappa values also exhibit a broader region in frequency space of high intensity field fluctuations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

FAST GENERATION OF ENSEMBLES OF COSMOLOGICAL N-BODY SIMULATIONS VIA MODE RESAMPLING

We present an algorithm for quickly generating multiple realizations of N-body simulations to be used, for example, for cosmological parameter estimation from surveys of large-scale structure. Our algorithm uses a new method to resample the large-scale (Gaussian-distributed) Fourier modes in a periodic N-body simulation box in a manner that properly accounts for the nonlinear mode coupling between large and small scales. We find that our method for adding new large-scale mode realizations recovers the nonlinear power spectrum to sub-percent accuracy on scales larger than about half the Nyquist frequency of the simulation box. Using 20 N-body simulations, we obtain a power spectrum covariance matrix estimate that matches the estimator from Takahashi et al. (from 5000 simulations) with <20% errors in all matrix elements. Comparing the rates of convergence, we determine that our algorithm requires {approx}8 times fewer simulations to achieve a given error tolerance in estimates of the power spectrum covariance matrix. The degree of success of our algorithm indicates that we understand the main physical processes that give rise to the correlations in the matter power spectrum. Namely, the large-scale Fourier modes modulate both the degree of structure growth through the variation in the effective local matter density and also the spatial frequency of small-scale perturbations through large-scale displacements. We expect our algorithm to be useful for noise modeling when constraining cosmological parameters from weak lensing (cosmic shear) and galaxy surveys, rescaling summary statistics of N-body simulations for new cosmological parameter values, and any applications where the influence of Fourier modes larger than the simulation size must be accounted for.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

FORMING REALISTIC LATE-TYPE SPIRALS IN A {Lambda}CDM UNIVERSE: THE ERIS SIMULATION

Simulations of the formation of late-type spiral galaxies in a cold dark matter ({Lambda}CDM) universe have traditionally failed to yield realistic candidates. Here we report a new cosmological N-body/smooth particle hydrodynamic simulation of extreme dynamic range in which a close analog of a Milky Way disk galaxy arises naturally. Named 'Eris', the simulation follows the assembly of a galaxy halo of mass M{sub vir} = 7.9 Multiplication-Sign 10{sup 11} M{sub Sun} with a total of N = 18.6 million particles (gas + dark matter + stars) within the final virial radius, and a force resolution of 120 pc. It includes radiative cooling, heating from a cosmic UV field and supernova explosions (blastwave feedback), a star formation recipe based on a high gas density threshold (n{sub SF} = 5 atoms cm{sup -3} rather than the canonical n{sub SF} = 0.1 atoms cm{sup -3}), and neglects any feedback from an active galactic nucleus. Artificial images are generated to correctly compare simulations with observations. At the present epoch, the simulated galaxy has an extended rotationally supported disk with a radial scale length R{sub d} = 2.5 kpc, a gently falling rotation curve with circular velocity at 2.2 disk scale lengths of V{sub 2.2} = 214 km s{sup -1}, an i-band bulge-to-disk ratio B/D = 0.35, and a baryonic mass fraction within the virial radius that is 30% below the cosmic value. The disk is thin, has a typical H I-to-stellar mass ratio, is forming stars in the region of the {Sigma}{sub SFR}-{Sigma}{sub HI} plane occupied by spiral galaxies, and falls on the photometric Tully-Fisher and the stellar-mass-halo-virial-mass relations. Hot (T > 3 Multiplication-Sign 10{sup 5} K) X-ray luminous halo gas makes up only 26% of the universal baryon fraction and follows a 'flattened' density profile {proportional_to}r{sup -1.13} out to r = 100 kpc. Eris appears then to be the first cosmological hydrodynamic simulation in which the galaxy structural properties, the mass budget in the various components, and the scaling relations between mass and luminosity are all consistent with a host of observational constraints. A twin simulation with a low star formation density threshold results in a galaxy with a more massive bulge and a much steeper rotation curve, as in previously published work. A high star formation threshold appears therefore key in obtaining realistic late-type galaxies, as it enables the development of an inhomogeneous interstellar medium where star formation and heating by supernovae occur in a clustered fashion. The resulting outflows at high redshifts reduce the baryonic content of galaxies and preferentially remove low-angular-momentum gas, decreasing the mass of the bulge component. Simulations of even higher resolution that follow the assembly of galaxies with different merger histories shall be used to verify our results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

TERAPIXEL IMAGING OF COSMOLOGICAL SIMULATIONS

The increasing size of cosmological simulations has led to the need for new visualization techniques. We focus on smoothed particle hydrodynamic (SPH) simulations run with the GADGET code and describe methods for visually accessing the entire simulation at full resolution. The simulation snapshots are rastered and processed on supercomputers into images that are ready to be accessed through a Web interface (GigaPan). This allows any scientist with a Web browser to interactively explore simulation data sets in both spatial and temporal dimensions and data sets which in their native format can be hundreds of terabytes in size or more. We present two examples, the first a static terapixel image of the MassiveBlack simulation, a P-GADGET SPH simulation with 65 billion particles, and the second an interactively zoomable animation of a different simulation with more than 1000 frames, each a gigapixel in size. Both are available for public access through the GigaPan Web interface. We also make our imaging software publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Cusps in the center of galaxies: a real conflict with observations or a numerical artefact of cosmological simulations?

Galaxy observations and N-body cosmological simulations produce conflicting dark matter halo density profiles for galaxy central regions. While simulations suggest a cuspy and universal density profile (UDP) of this region, the majority of observations favor variable profiles with a core in the center. In this paper, we investigate the convergency of standard N-body simulations, especially in the cusp region, following the approach proposed by [1]. We simulate the well known Hernquist model using the SPH code Gadget-3 and consider the full array of dynamical parameters of the particles. We find that, although the cuspy profile is stable, all integrals of motion characterizing individual particles suffer strong unphysical variations along the whole halo, revealing an effective interaction between the test bodies. This result casts doubts on the reliability of the velocity distribution function obtained in the simulations. Moreover, we find unphysical Fokker-Planck streams of particles in the cusp region. The same streams should appear in cosmological N-body simulations, being strong enough to change the shape of the cusp or even to create it. Our analysis, based on the Hernquist model and the standard SPH code, strongly suggests that the UDPs generally found by the cosmological N-body simulations may be a consequence of numerical effects. A much better understanding of the N-body simulation convergency is necessary before a 'core-cusp problem' can properly be used to question the validity of the CDM model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Refining fast calorimeter simulations with a Schrödinger Bridge

Machine learning-based simulations, especially calorimeter simulations, are promising tools for approximating the precision of classical high energy physics simulations with a fraction of the generation time. Nearly all methods proposed so far learn neural networks that map a random variable with a known probability density, like a Gaussian, to realistic-looking events. In many cases, physics events are not close to Gaussian and so these neural networks have to learn a highly complex function. We study an alternative approach: Schrödinger bridge Quality Improvement via Refinement of Existing Lightweight Simulations (SQuIRELS). SQuIRELS leverages the power of diffusion-based neural networks and Schrödinger bridges to map between samples where the probability density is not known explicitly. We apply SQuIRELS to the task of refining a classical fast simulation to approximate a full classical simulation. On simulated calorimeter events, we find that SQuIRELS is able to reproduce highly non-trivial features of the full simulation with a fraction of the generation time.

Calorimeter methods↗
DOE OSTI2025

Lie-algebraic classical simulations for quantum computing

The classical simulation of quantum dynamics plays an important role in our understanding of quantum complexity and in the development of quantum technologies. Efficient techniques such as those based on the Gottesman-Knill theorem for Clifford circuits, tensor networks for low entanglement-generating circuits, or Wick's theorem for fermionic Gaussian states have become central tools in quantum computing. In this work, we contribute to this body of knowledge by presenting a framework for classical simulations, dubbed “𝔤-sim”, which is based on the underlying Lie algebraic structure of the dynamical process. When the dimension of the algebra grows at most polynomially in the system size, there exist observables for which the simulation is efficient. Indeed, we show that 𝔤-sim enables new regimes for classical simulations, is able to deal with certain forms of noise in the evolution, as well as can be used to tackle several paradigmatic variational and nonvariational quantum computing tasks. For the former, we perform Lie-algebraic simulations to train and optimize parametrized quantum circuits (thus effectively showing that some variational models can be dequantized), design enhanced parameter initialization strategies, solve tasks of quantum circuit synthesis, and train a quantum-phase classifier. For the latter, we report large-scale noiseless and noisy simulations on benchmark problems. By comparing the limitations of 𝔤-sim and certain Wick's theorem-based simulations, we find that the two methods become inefficient for different types of states or observables, hinting at the existence of distinct, nonequivalent resources for classical simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Evaluation of the Inertial Response of Variable-Speed Wind Turbines Using Advanced Simulation

In this paper, we focus on the temporary frequency support effect provided by wind turbine generators (WTGs) through the inertial response. With the implemented inertial control methods, the WTG is capable of increasing its active power output by releasing parts of the stored kinetic energy when the frequency excursion occurs. The active power can be boosted temporarily above the maximum power points, but the rotor speed deceleration follows and an active power output deficiency occurs during the restoration of rotor kinetic energy. We evaluate and compare the inertial response induced by two distinct inertial control methods using advanced simulation. In the first stage, the proposed inertial control methods are analyzed in offline simulation. Using an advanced wind turbine simulation program, FAST with TurbSim, the response of the researched wind turbine is comprehensively evaluated under turbulent wind conditions, and the impact on the turbine mechanical components are assessed. In the second stage, the inertial control is deployed on a real 600kW wind turbine - Controls Advanced Research Turbine, 3-bladed (CART3), which further verifies the inertial control through a hardware-in-the-loop (HIL) simulation. Various inertial control methods can be effectively evaluated based on the proposed two-stage simulation platform, which combines the offline simulation and real-time HIL simulation. The simulation results also provide insights in designing inertial control for WTGs.

17 WIND ENERGY↗
DOE OSTI2021

Quasi-Static Time Series Fatigue Simulation for PV Inverter Semiconductors with Long-Term Solar Profile

Power system simulations with long-term data tend to have large time steps varying from one second to a few minutes. However, for PV inverter semiconductors, the minimum thermal stresses cycle is with line frequency. This requires the time step of the fatigue simulation to be much smaller than the line period. This small time step results in poor simulation speed, especially for long-term simulations. This paper proposes a fast fatigue simulation for inverter semiconductors using the quasi-static time series (QSTS) simulation concept. The fatigue analysis typically focuses on the peak and valley values of a strain and neglect the transients from peaks to valleys. The proposed simulation utilizes this property of fatigue analysis and calculates the steady state of the semiconductor junction temperature only. The resulting time step of the fatigue simulation is 15 minutes, which is consistent with the solar dataset without losing accuracy.

fast simulation↗
DOE OSTI2022

Electromagnetic Transient (EMT) Simulation Algorithms for Evaluation of Large-Scale Extreme Fast Charging Systems (T&D Models)

Simulation of high-fidelity models of extreme fast charging (XFC) systems and large-area power grids with many XFCs can be time consuming in traditional simulators. Traditional simulators use a single method of discretization for all the components that results in imposing a large computational burden of inverting a large matrix as well as increased computations related to single method of discretization (that is typically a trapezoidal method). To overcome the problem of simulating large-area power grids with many XFCs, in this paper, advanced numerical simulation algorithms are applied for the first time together to reduce the dimension of matrix inversion. Here, the algorithms include numerical stiffness-based segregation, time constant-based segregation, clustering and aggregation on differential algebraic equations (DAEs), and multi-order integration approaches. These algorithms apply multiple discretization algorithms rather than a single discretization algorithm that further reduces the computational burden. The approaches mentioned here have resulted in speed-up of up to 18x in the simulation of a single distribution system with 15 XFCs and of up to 271x in the simulation of a transmission-distribution system with 300 XFCs in multiple distribution feeders with respect to conventional simulators (like power systems computer aided design [PSCAD]).

42 ENGINEERING↗
DOE OSTI2015

Sample-morphology effects on x-ray photoelectron peak intensities. III. Simulated spectra of model core–shell nanoparticles

The National Institute of Standards and Technology database for the simulation of electron spectra for surface analysis has been used to simulate Cu 2p photoelectron spectra for four types of spherical copper–gold nanoparticles (NPs). These simulations were made to extend the work of Tougaard [J. Vac. Sci. Technol. A 14, 1415 (1996)] and of Powell et al. [J. Vac. Sci. Technol. A 31, 021402 (2013)] who performed similar simulations for four types of planar copper–gold films. The Cu 2p spectra for the NPs were compared and contrasted with analogous results for the planar films and the effects of elastic scattering were investigated. The new simulations were made for a monolayer of three types of Cu/Au core–shell NPs on a Si substrate: (1) an Au shell of variable thickness on a Cu core with diameters of 0.5, 1.0, 2.0, 5.0, and 10.0 nm; (2) a Cu shell of variable thickness on an Au core with diameters of 0.5, 1.0, 2.0, 5.0, and 10.0 nm; and (3) an Au shell of variable thickness on a 1 nm Cu shell on an Au core with diameters of 0.5, 1.0, 2.0, 5.0, and 10.0 nm. For these three morphologies, the outer-shell thickness was varied until the Cu 2p{sub 3/2} peak intensity was the same (within 2%) as that found in our previous work with planar Cu/Au morphologies. The authors also performed similar simulations for a monolayer of spherical NPs consisting of a CuAu{sub x} alloy (also on a Si substrate) with diameters of 0.5, 1.0, 2.0, 5.0, and 10.0 nm. In the latter simulations, the relative Au concentration (x) was varied to give the same Cu 2p{sub 3/2} peak intensity (within 2%) as that found previously. For each morphology, the authors performed simulations with elastic scattering switched on and off. The authors found that elastic-scattering effects were generally strong for the Cu-core/Au-shell and weak for the Au-core/Cu-shell NPs; intermediate elastic-scattering effects were found for the Au-core/Cu-shell/Au-shell NPs. The shell thicknesses required to give the selected Cu 2p{sub 3/2} peak intensity for the three types of core–shell NPs were less than the corresponding film thicknesses of planar samples since Cu 2p photoelectrons can be detected from the sides and, for the smaller NPs, bottoms of the NPs. Elastic-scattering effects were also observed on the Au atomic fractions found for the CuAu{sub x} NP alloys with different diameters.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Development and validation of a measurement-based source model for kilovoltage cone-beam CT Monte Carlo dosimetry simulations

Purpose: The purpose of this study is to adapt an equivalent source model originally developed for conventional CT Monte Carlo dose quantification to the radiation oncology context and validate its application for evaluating concomitant dose incurred by a kilovoltage (kV) cone-beam CT (CBCT) system integrated into a linear accelerator.Methods: In order to properly characterize beams from the integrated kV CBCT system, the authors have adapted a previously developed equivalent source model consisting of an equivalent spectrum module that takes into account intrinsic filtration and an equivalent filter module characterizing the added bowtie filtration. An equivalent spectrum was generated for an 80, 100, and 125 kVp beam with beam energy characterized by half-value layer measurements. An equivalent filter description was generated from bowtie profile measurements for both the full- and half-bowtie. Equivalent source models for each combination of equivalent spectrum and filter were incorporated into the Monte Carlo software package MCNPX. Monte Carlo simulations were then validated against in-phantom measurements for both the radiographic and CBCT mode of operation of the kV CBCT system. Radiographic and CBCT imaging dose was measured for a variety of protocols at various locations within a body (32 cm in diameter) and head (16 cm in diameter) CTDI phantom. The in-phantom radiographic and CBCT dose was simulated at all measurement locations and converted to absolute dose using normalization factors calculated from air scan measurements and corresponding simulations. The simulated results were compared with the physical measurements and their discrepancies were assessed quantitatively.Results: Strong agreement was observed between in-phantom simulations and measurements. For the radiographic protocols, simulations uniformly underestimated measurements by 0.54%–5.14% (mean difference =−3.07%, SD = 1.60%). For the CBCT protocols, simulations uniformly underestimated measurements by 1.35%–5.31% (mean difference =−3.42%, SD = 1.09%).Conclusions: This work demonstrates the feasibility of using a measurement-based kV CBCT source model to facilitate dose calculations with Monte Carlo methods for both the radiographic and CBCT mode of operation. While this initial work validates simulations against measurements for simple geometries, future work will involve utilizing the source model to investigate kV CBCT dosimetry with more complex anthropomorphic phantoms and patient specific models.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

SU-E-J-82: Intra-Fraction Proton Beam-Range Verification with PET Imaging: Feasibility Studies with Monte Carlo Simulations and Statistical Modeling

Purpose: To study the feasibility of intra-fraction proton beam-range verification with PET imaging. Methods: Two phantoms homogeneous cylindrical PMMA phantoms (290 mm axial length, 38 mm and 200 mm diameter respectively) were studied using PET imaging: a small phantom using a mouse-sized PET (61 mm diameter field of view (FOV)) and a larger phantom using a human brain-sized PET (300 mm FOV). Monte Carlo (MC) simulations (MCNPX and GATE) were used to simulate 179.2 MeV proton pencil beams irradiating the two phantoms and be imaged by the two PET systems. A total of 50 simulations were conducted to generate 50 positron activity distributions and correspondingly 50 measured activity-ranges. The accuracy and precision of these activity-ranges were calculated under different conditions (including count statistics and other factors, such as crystal cross-section). Separate from the MC simulations, an activity distribution measured from a simulated PET image was modeled as a noiseless positron activity distribution corrupted by Poisson counting noise. The results from these two approaches were compared to assess the impact of count statistics on the accuracy and precision of activity-range calculations. Results: MC Simulations show that the accuracy and precision of an activity-range are dominated by the number (N) of coincidence events of the reconstructed image. They are improved in a manner that is inversely proportional to 1/sqrt(N), which can be understood from the statistical modeling. MC simulations also indicate that the coincidence events acquired within the first 60 seconds with 10{sup 9} protons (small phantom) and 10{sup 10} protons (large phantom) are sufficient to achieve both sub-millimeter accuracy and precision. Conclusion: Under the current MC simulation conditions, the initial study indicates that the accuracy and precision of beam-range verification are dominated by count statistics, and intra-fraction PET image-based beam-range verification is feasible. This work was supported by a research award RP120326 from Cancer Prevention and Research Institute of Texas.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

SU-E-T-241: Monte Carlo Simulation Study About the Prediction of Proton-Induced DNA Strand Breakage On the Double Helix Structure

Purpose: In particle therapy and radiobiology, the investigation of mechanisms leading to the death of target cancer cells induced by ionising radiation is an active field of research. Recently, several studies based on Monte Carlo simulation codes have been initiated in order to simulate physical interactions of ionising particles at cellular scale and in DNA. Geant4-DNA is the one of them; it is an extension of the general purpose Geant4 Monte Carlo simulation toolkit for the simulation of physical interactions at sub-micrometre scale. In this study, we present Geant4-DNA Monte Carlo simulations for the prediction of DNA strand breakage using a geometrical modelling of DNA structure. Methods: For the simulation of DNA strand breakage, we developed a specific DNA geometrical structure. This structure consists of DNA components, such as the deoxynucleotide pairs, the DNA double helix, the nucleosomes and the chromatin fibre. Each component is made of water because the cross sections models currently available in Geant4-DNA for protons apply to liquid water only. Also, at the macroscopic-scale, protons were generated with various energies available for proton therapy at the National Cancer Center, obtained using validated proton beam simulations developed in previous studies. These multi-scale simulations were combined for the validation of Geant4-DNA in radiobiology. Results: In the double helix structure, the deposited energy in a strand allowed to determine direct DNA damage from physical interaction. In other words, the amount of dose and frequency of damage in microscopic geometries was related to direct radiobiological effect. Conclusion: In this report, we calculated the frequency of DNA strand breakage using Geant4- DNA physics processes for liquid water. This study is now on-going in order to develop geometries which use realistic DNA material, instead of liquid water. This will be tested as soon as cross sections for DNA material become available in Geant4-DNA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Radiation doses in volume-of-interest breast computed tomography—A Monte Carlo simulation study

Purpose: Cone beam breast computed tomography (breast CT) with true three-dimensional, nearly isotropic spatial resolution has been developed and investigated over the past decade to overcome the problem of lesions overlapping with breast anatomical structures on two-dimensional mammographic images. However, the ability of breast CT to detect small objects, such as tissue structure edges and small calcifications, is limited. To resolve this problem, the authors proposed and developed a volume-of-interest (VOI) breast CT technique to image a small VOI using a higher radiation dose to improve that region’s visibility. In this study, the authors performed Monte Carlo simulations to estimate average breast dose and average glandular dose (AGD) for the VOI breast CT technique. Methods: Electron–Gamma-Shower system code-based Monte Carlo codes were used to simulate breast CT. The Monte Carlo codes estimated were validated using physical measurements of air kerma ratios and point doses in phantoms with an ion chamber and optically stimulated luminescence dosimeters. The validated full cone x-ray source was then collimated to simulate half cone beam x-rays to image digital pendant-geometry, hemi-ellipsoidal, homogeneous breast phantoms and to estimate breast doses with full field scans. 13-cm in diameter, 10-cm long hemi-ellipsoidal homogeneous phantoms were used to simulate median breasts. Breast compositions of 25% and 50% volumetric glandular fractions (VGFs) were used to investigate the influence on breast dose. The simulated half cone beam x-rays were then collimated to a narrow x-ray beam with an area of 2.5 × 2.5 cm{sup 2} field of view at the isocenter plane and to perform VOI field scans. The Monte Carlo results for the full field scans and the VOI field scans were then used to estimate the AGD for the VOI breast CT technique. Results: The ratios of air kerma ratios and dose measurement results from the Monte Carlo simulation to those from the physical measurements were 0.97 ± 0.03 and 1.10 ± 0.13, respectively, indicating that the accuracy of the Monte Carlo simulation was adequate. The normalized AGD with VOI field scans was substantially reduced by a factor of about 2 over the VOI region and by a factor of 18 over the entire breast for both 25% and 50% VGF simulated breasts compared with the normalized AGD with full field scans. The normalized AGD for the VOI breast CT technique can be kept the same as or lower than that for a full field scan with the exposure level for the VOI field scan increased by a factor of as much as 12. Conclusions: The authors’ Monte Carlo estimates of normalized AGDs for the VOI breast CT technique show that this technique can be used to markedly increase the dose to the breast and thus the visibility of the VOI region without increasing the dose to the breast. The results of this investigation should be helpful for those interested in using VOI breast CT technique to image small calcifications with dose concern.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

MO-F-CAMPUS-I-03: GPU Accelerated Monte Carlo Technique for Fast Concurrent Image and Dose Simulation

Purpose: To develop an accurate and fast Monte Carlo (MC) method of simulating CT that is capable of correlating dose with image quality using voxelized phantoms. Methods: A realistic voxelized phantom based on patient CT data, XCAT, was used with a GPU accelerated MC code for helical MDCT. Simulations were done with both uniform density organs and with textured organs. The organ doses were validated using previous experimentally validated simulations of the same phantom under the same conditions. Images acquired by tracking photons through the phantom with MC require lengthy computation times due to the large number of photon histories necessary for accurate representation of noise. A substantial speed up of the process was attained by using a low number of photon histories with kernel denoising of the projections from the scattered photons. These FBP reconstructed images were validated against those that were acquired in simulations using many photon histories by ensuring a minimal normalized root mean square error. Results: Organ doses simulated in the XCAT phantom are within 10% of the reference values. Corresponding images attained using projection kernel smoothing were attained with 3 orders of magnitude less computation time compared to a reference simulation using many photon histories. Conclusion: Combining GPU acceleration with kernel denoising of scattered photon projections in MC simulations allows organ dose and corresponding image quality to be attained with reasonable accuracy and substantially reduced computation time than is possible with standard simulation approaches.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Measurement with microscopic MRI and simulation of flow in different aneurysm models

Purpose: The impact and the development of aneurysms depend to a significant degree on the exchange of liquid between the regular vessel and the pathological extension. A better understanding of this process will lead to improved prediction capabilities. The aim of the current study was to investigate fluid-exchange in aneurysm models of different complexities by combining microscopic magnetic resonance measurements with numerical simulations. In order to evaluate the accuracy and applicability of these methods, the fluid-exchange process between the unaltered vessel lumen and the aneurysm phantoms was analyzed quantitatively using high spatial resolution. Methods: Magnetic resonance flow imaging was used to visualize fluid-exchange in two different models produced with a 3D printer. One model of an aneurysm was based on histological findings. The flow distribution in the different models was measured on a microscopic scale using time of flight magnetic resonance imaging. The whole experiment was simulated using fast graphics processing unit-based numerical simulations. The obtained simulation results were compared qualitatively and quantitatively with the magnetic resonance imaging measurements, taking into account flow and spin–lattice relaxation. Results: The results of both presented methods compared well for the used aneurysm models and the chosen flow distributions. The results from the fluid-exchange analysis showed comparable characteristics concerning measurement and simulation. Similar symmetry behavior was observed. Based on these results, the amount of fluid-exchange was calculated. Depending on the geometry of the models, 7% to 45% of the liquid was exchanged per second. Conclusions: The result of the numerical simulations coincides well with the experimentally determined velocity field. The rate of fluid-exchange between vessel and aneurysm was well-predicted. Hence, the results obtained by simulation could be validated by the experiment. The observed deviations can be caused by the noise in the measurement and by the limited resolution of the simulation. The resulting differences are small enough to allow reliable predictions of the flow distribution in vessels with stents and for pulsed blood flow.

60 APPLIED LIFE SCIENCES↗