A dental public health approach based on computational mathematics: Monte Carlo simulation of childhood dental decay.

PubMed

Tennant, Marc; Kruger, Estie

2013-02-01

This study developed a Monte Carlo simulation approach to examining the prevalence and incidence of dental decay using Australian children as a test environment. Monte Carlo simulation has been used for a half a century in particle physics (and elsewhere); put simply, it is the probability for various population-level outcomes seeded randomly to drive the production of individual level data. A total of five runs of the simulation model for all 275,000 12-year-olds in Australia were completed based on 2005-2006 data. Measured on average decayed/missing/filled teeth (DMFT) and DMFT of highest 10% of sample (Sic10) the runs did not differ from each other by more than 2% and the outcome was within 5% of the reported sampled population data. The simulations rested on the population probabilities that are known to be strongly linked to dental decay, namely, socio-economic status and Indigenous heritage. Testing the simulated population found DMFT of all cases where DMFT<>0 was 2.3 (n = 128,609) and DMFT for Indigenous cases only was 1.9 (n = 13,749). In the simulation population the Sic25 was 3.3 (n = 68,750). Monte Carlo simulations were created in particle physics as a computational mathematical approach to unknown individual-level effects by resting a simulation on known population-level probabilities. In this study a Monte Carlo simulation approach to childhood dental decay was built, tested and validated. © 2013 FDI World Dental Federation.

Testing the Intervention Effect in Single-Case Experiments: A Monte Carlo Simulation Study

ERIC Educational Resources Information Center

Heyvaert, Mieke; Moeyaert, Mariola; Verkempynck, Paul; Van den Noortgate, Wim; Vervloet, Marlies; Ugille, Maaike; Onghena, Patrick

2017-01-01

This article reports on a Monte Carlo simulation study, evaluating two approaches for testing the intervention effect in replicated randomized AB designs: two-level hierarchical linear modeling (HLM) and using the additive method to combine randomization test "p" values (RTcombiP). Four factors were manipulated: mean intervention effect,…

SU-F-T-149: Development of the Monte Carlo Simulation Platform Using Geant4 for Designing Heavy Ion Therapy Beam Nozzle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Jae-ik; Yoo, SeungHoon; Cho, Sungho

Purpose: The significant issue of particle therapy such as proton and carbon ion was a accurate dose delivery from beam line to patient. For designing the complex delivery system, Monte Carlo simulation can be used for the simulation of various physical interaction in scatters and filters. In this report, we present the development of Monte Carlo simulation platform to help design the prototype of particle therapy nozzle and performed the Monte Carlo simulation using Geant4. Also we show the prototype design of particle therapy beam nozzle for Korea Heavy Ion Medical Accelerator (KHIMA) project in Korea Institute of Radiological andmore » Medical Science(KIRAMS) at Republic of Korea. Methods: We developed a simulation platform for particle therapy beam nozzle using Geant4. In this platform, the prototype nozzle design of Scanning system for carbon was simply designed. For comparison with theoretic beam optics, the beam profile on lateral distribution at isocenter is compared with Mont Carlo simulation result. From the result of this analysis, we can expected the beam spot property of KHIMA system and implement the spot size optimization for our spot scanning system. Results: For characteristics study of scanning system, various combination of the spot size from accerlator with ridge filter and beam monitor was tested as simple design for KHIMA dose delivery system. Conclusion: In this report, we presented the part of simulation platform and the characteristics study. This study is now on-going in order to develop the simulation platform including the beam nozzle and the dose verification tool with treatment planning system. This will be presented as soon as it is become available.« less

Monte Carlo reference data sets for imaging research: Executive summary of the report of AAPM Research Committee Task Group 195.

PubMed

Sechopoulos, Ioannis; Ali, Elsayed S M; Badal, Andreu; Badano, Aldo; Boone, John M; Kyprianou, Iacovos S; Mainegra-Hing, Ernesto; McMillan, Kyle L; McNitt-Gray, Michael F; Rogers, D W O; Samei, Ehsan; Turner, Adam C

2015-10-01

The use of Monte Carlo simulations in diagnostic medical imaging research is widespread due to its flexibility and ability to estimate quantities that are challenging to measure empirically. However, any new Monte Carlo simulation code needs to be validated before it can be used reliably. The type and degree of validation required depends on the goals of the research project, but, typically, such validation involves either comparison of simulation results to physical measurements or to previously published results obtained with established Monte Carlo codes. The former is complicated due to nuances of experimental conditions and uncertainty, while the latter is challenging due to typical graphical presentation and lack of simulation details in previous publications. In addition, entering the field of Monte Carlo simulations in general involves a steep learning curve. It is not a simple task to learn how to program and interpret a Monte Carlo simulation, even when using one of the publicly available code packages. This Task Group report provides a common reference for benchmarking Monte Carlo simulations across a range of Monte Carlo codes and simulation scenarios. In the report, all simulation conditions are provided for six different Monte Carlo simulation cases that involve common x-ray based imaging research areas. The results obtained for the six cases using four publicly available Monte Carlo software packages are included in tabular form. In addition to a full description of all simulation conditions and results, a discussion and comparison of results among the Monte Carlo packages and the lessons learned during the compilation of these results are included. This abridged version of the report includes only an introductory description of the six cases and a brief example of the results of one of the cases. This work provides an investigator the necessary information to benchmark his/her Monte Carlo simulation software against the reference cases included here before performing his/her own novel research. In addition, an investigator entering the field of Monte Carlo simulations can use these descriptions and results as a self-teaching tool to ensure that he/she is able to perform a specific simulation correctly. Finally, educators can assign these cases as learning projects as part of course objectives or training programs.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Badal, A; Zbijewski, W; Bolch, W

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,more » 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.« less

Brownian dynamics and dynamic Monte Carlo simulations of isotropic and liquid crystal phases of anisotropic colloidal particles: a comparative study.

PubMed

Patti, Alessandro; Cuetos, Alejandro

2012-07-01

We report on the diffusion of purely repulsive and freely rotating colloidal rods in the isotropic, nematic, and smectic liquid crystal phases to probe the agreement between Brownian and Monte Carlo dynamics under the most general conditions. By properly rescaling the Monte Carlo time step, being related to any elementary move via the corresponding self-diffusion coefficient, with the acceptance rate of simultaneous trial displacements and rotations, we demonstrate the existence of a unique Monte Carlo time scale that allows for a direct comparison between Monte Carlo and Brownian dynamics simulations. To estimate the validity of our theoretical approach, we compare the mean square displacement of rods, their orientational autocorrelation function, and the self-intermediate scattering function, as obtained from Brownian dynamics and Monte Carlo simulations. The agreement between the results of these two approaches, even under the condition of heterogeneous dynamics generally observed in liquid crystalline phases, is excellent.

Raman Monte Carlo simulation for light propagation for tissue with embedded objects

NASA Astrophysics Data System (ADS)

Periyasamy, Vijitha; Jaafar, Humaira Bte; Pramanik, Manojit

2018-02-01

Monte Carlo (MC) stimulation is one of the prominent simulation technique and is rapidly becoming the model of choice to study light-tissue interaction. Monte Carlo simulation for light transport in multi-layered tissue (MCML) is adapted and modelled with different geometry by integrating embedded objects of various shapes (i.e., sphere, cylinder, cuboid and ellipsoid) into the multi-layered structure. These geometries would be useful in providing a realistic tissue structure such as modelling for lymph nodes, tumors, blood vessels, head and other simulation medium. MC simulations were performed on various geometric medium. Simulation of MCML with embedded object (MCML-EO) was improvised for propagation of the photon in the defined medium with Raman scattering. The location of Raman photon generation is recorded. Simulations were experimented on a modelled breast tissue with tumor (spherical and ellipsoidal) and blood vessels (cylindrical). Results were presented in both A-line and B-line scans for embedded objects to determine spatial location where Raman photons were generated. Studies were done for different Raman probabilities.

Diffusion Monte Carlo approach versus adiabatic computation for local Hamiltonians

NASA Astrophysics Data System (ADS)

Bringewatt, Jacob; Dorland, William; Jordan, Stephen P.; Mink, Alan

2018-02-01

Most research regarding quantum adiabatic optimization has focused on stoquastic Hamiltonians, whose ground states can be expressed with only real non-negative amplitudes and thus for whom destructive interference is not manifest. This raises the question of whether classical Monte Carlo algorithms can efficiently simulate quantum adiabatic optimization with stoquastic Hamiltonians. Recent results have given counterexamples in which path-integral and diffusion Monte Carlo fail to do so. However, most adiabatic optimization algorithms, such as for solving MAX-k -SAT problems, use k -local Hamiltonians, whereas our previous counterexample for diffusion Monte Carlo involved n -body interactions. Here we present a 6-local counterexample which demonstrates that even for these local Hamiltonians there are cases where diffusion Monte Carlo cannot efficiently simulate quantum adiabatic optimization. Furthermore, we perform empirical testing of diffusion Monte Carlo on a standard well-studied class of permutation-symmetric tunneling problems and similarly find large advantages for quantum optimization over diffusion Monte Carlo.

Using Monte Carlo Simulation to Prioritize Key Maritime Environmental Impacts of Port Infrastructure

NASA Astrophysics Data System (ADS)

Perez Lespier, L. M.; Long, S.; Shoberg, T.

2016-12-01

This study creates a Monte Carlo simulation model to prioritize key indicators of environmental impacts resulting from maritime port infrastructure. Data inputs are derived from LandSat imagery, government databases, and industry reports to create the simulation. Results are validated using subject matter experts and compared with those returned from time-series regression to determine goodness of fit. The Port of Prince Rupert, Canada is used as the location for the study.

SU-E-T-586: Field Size Dependence of Output Factor for Uniform Scanning Proton Beams: A Comparison of TPS Calculation, Measurement and Monte Carlo Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Y; Singh, H; Islam, M

2014-06-01

Purpose: Output dependence on field size for uniform scanning beams, and the accuracy of treatment planning system (TPS) calculation are not well studied. The purpose of this work is to investigate the dependence of output on field size for uniform scanning beams and compare it among TPS calculation, measurements and Monte Carlo simulations. Methods: Field size dependence was studied using various field sizes between 2.5 cm diameter to 10 cm diameter. The field size factor was studied for a number of proton range and modulation combinations based on output at the center of spread out Bragg peak normalized to amore » 10 cm diameter field. Three methods were used and compared in this study: 1) TPS calculation, 2) ionization chamber measurement, and 3) Monte Carlos simulation. The XiO TPS (Electa, St. Louis) was used to calculate the output factor using a pencil beam algorithm; a pinpoint ionization chamber was used for measurements; and the Fluka code was used for Monte Carlo simulations. Results: The field size factor varied with proton beam parameters, such as range, modulation, and calibration depth, and could decrease over 10% from a 10 cm to 3 cm diameter field for a large range proton beam. The XiO TPS predicted the field size factor relatively well at large field size, but could differ from measurements by 5% or more for small field and large range beams. Monte Carlo simulations predicted the field size factor within 1.5% of measurements. Conclusion: Output factor can vary largely with field size, and needs to be accounted for accurate proton beam delivery. This is especially important for small field beams such as in stereotactic proton therapy, where the field size dependence is large and TPS calculation is inaccurate. Measurements or Monte Carlo simulations are recommended for output determination for such cases.« less

On the utility of graphics cards to perform massively parallel simulation of advanced Monte Carlo methods

PubMed Central

Lee, Anthony; Yau, Christopher; Giles, Michael B.; Doucet, Arnaud; Holmes, Christopher C.

2011-01-01

We present a case-study on the utility of graphics cards to perform massively parallel simulation of advanced Monte Carlo methods. Graphics cards, containing multiple Graphics Processing Units (GPUs), are self-contained parallel computational devices that can be housed in conventional desktop and laptop computers and can be thought of as prototypes of the next generation of many-core processors. For certain classes of population-based Monte Carlo algorithms they offer massively parallel simulation, with the added advantage over conventional distributed multi-core processors that they are cheap, easily accessible, easy to maintain, easy to code, dedicated local devices with low power consumption. On a canonical set of stochastic simulation examples including population-based Markov chain Monte Carlo methods and Sequential Monte Carlo methods, we nd speedups from 35 to 500 fold over conventional single-threaded computer code. Our findings suggest that GPUs have the potential to facilitate the growth of statistical modelling into complex data rich domains through the availability of cheap and accessible many-core computation. We believe the speedup we observe should motivate wider use of parallelizable simulation methods and greater methodological attention to their design. PMID:22003276

Self-Learning Monte Carlo Method

NASA Astrophysics Data System (ADS)

Liu, Junwei; Qi, Yang; Meng, Zi Yang; Fu, Liang

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of general and efficient update algorithm for large size systems close to phase transition or with strong frustrations, for which local updates perform badly. In this work, we propose a new general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. We demonstrate the efficiency of SLMC in a spin model at the phase transition point, achieving a 10-20 times speedup. This work is supported by the DOE Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-SC0010526.

Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air-Water Interface.

PubMed

Yoo, Brian; Marin-Rimoldi, Eliseo; Mullen, Ryan Gotchy; Jusufi, Arben; Maginn, Edward J

2017-09-26

We present a newly developed Monte Carlo scheme to predict bulk surfactant concentrations and surface tensions at the air-water interface for various surfactant interfacial coverages. Since the concentration regimes of these systems of interest are typically very dilute (≪10 -5 mol. frac.), Monte Carlo simulations with the use of insertion/deletion moves can provide the ability to overcome finite system size limitations that often prohibit the use of modern molecular simulation techniques. In performing these simulations, we use the discrete fractional component Monte Carlo (DFCMC) method in the Gibbs ensemble framework, which allows us to separate the bulk and air-water interface into two separate boxes and efficiently swap tetraethylene glycol surfactants C 10 E 4 between boxes. Combining this move with preferential translations, volume biased insertions, and Wang-Landau biasing vastly enhances sampling and helps overcome the classical "insertion problem", often encountered in non-lattice Monte Carlo simulations. We demonstrate that this methodology is both consistent with the original molecular thermodynamic theory (MTT) of Blankschtein and co-workers, as well as their recently modified theory (MD/MTT), which incorporates the results of surfactant infinite dilution transfer free energies and surface tension calculations obtained from molecular dynamics simulations.

Free energy and phase equilibria for the restricted primitive model of ionic fluids from Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Orkoulas, Gerassimos; Panagiotopoulos, Athanassios Z.

1994-07-01

In this work, we investigate the liquid-vapor phase transition of the restricted primitive model of ionic fluids. We show that at the low temperatures where the phase transition occurs, the system cannot be studied by conventional molecular simulation methods because convergence to equilibrium is slow. To accelerate convergence, we propose cluster Monte Carlo moves capable of moving more than one particle at a time. We then address the issue of charged particle transfers in grand canonical and Gibbs ensemble Monte Carlo simulations, for which we propose a biased particle insertion/destruction scheme capable of sampling short interparticle distances. We compute the chemical potential for the restricted primitive model as a function of temperature and density from grand canonical Monte Carlo simulations and the phase envelope from Gibbs Monte Carlo simulations. Our calculated phase coexistence curve is in agreement with recent results of Caillol obtained on the four-dimensional hypersphere and our own earlier Gibbs ensemble simulations with single-ion transfers, with the exception of the critical temperature, which is lower in the current calculations. Our best estimates for the critical parameters are T*c=0.053, ρ*c=0.025. We conclude with possible future applications of the biased techniques developed here for phase equilibrium calculations for ionic fluids.

T-Opt: A 3D Monte Carlo simulation for light delivery design in photodynamic therapy (Conference Presentation)

NASA Astrophysics Data System (ADS)

Honda, Norihiro; Hazama, Hisanao; Awazu, Kunio

2017-02-01

The interstitial photodynamic therapy (iPDT) with 5-aminolevulinic acid (5-ALA) is a safe and feasible treatment modality of malignant glioblastoma. In order to cover the tumour volume, the exact position of the light diffusers within the lesion is needed to decide precisely. The aim of this study is the development of evaluation method of treatment volume with 3D Monte Carlo simulation for iPDT using 5-ALA. Monte Carlo simulations of fluence rate were performed using the optical properties of the brain tissue infiltrated by tumor cells and normal tissue. 3-D Monte Carlo simulation was used to calculate the position of the light diffusers within the lesion and light transport. The fluence rate near the diffuser was maximum and decreased exponentially with distance. The simulation can calculate the amount of singlet oxygen generated by PDT. In order to increase the accuracy of simulation results, the parameter for simulation includes the quantum yield of singlet oxygen generation, the accumulated concentration of photosensitizer within tissue, fluence rate, molar extinction coefficient at the wavelength of excitation light. The simulation is useful for evaluation of treatment region of iPDT with 5-ALA.

CloudMC: a cloud computing application for Monte Carlo simulation.

PubMed

Miras, H; Jiménez, R; Miras, C; Gomà, C

2013-04-21

This work presents CloudMC, a cloud computing application-developed in Windows Azure®, the platform of the Microsoft® cloud-for the parallelization of Monte Carlo simulations in a dynamic virtual cluster. CloudMC is a web application designed to be independent of the Monte Carlo code in which the simulations are based-the simulations just need to be of the form: input files → executable → output files. To study the performance of CloudMC in Windows Azure®, Monte Carlo simulations with penelope were performed on different instance (virtual machine) sizes, and for different number of instances. The instance size was found to have no effect on the simulation runtime. It was also found that the decrease in time with the number of instances followed Amdahl's law, with a slight deviation due to the increase in the fraction of non-parallelizable time with increasing number of instances. A simulation that would have required 30 h of CPU on a single instance was completed in 48.6 min when executed on 64 instances in parallel (speedup of 37 ×). Furthermore, the use of cloud computing for parallel computing offers some advantages over conventional clusters: high accessibility, scalability and pay per usage. Therefore, it is strongly believed that cloud computing will play an important role in making Monte Carlo dose calculation a reality in future clinical practice.

How Monte Carlo heuristics aid to identify the physical processes of drug release kinetics.

PubMed

Lecca, Paola

2018-01-01

We implement a Monte Carlo heuristic algorithm to model drug release from a solid dosage form. We show that with Monte Carlo simulations it is possible to identify and explain the causes of the unsatisfactory predictive power of current drug release models. It is well known that the power-law, the exponential models, as well as those derived from or inspired by them accurately reproduce only the first 60% of the release curve of a drug from a dosage form. In this study, by using Monte Carlo simulation approaches, we show that these models fit quite accurately almost the entire release profile when the release kinetics is not governed by the coexistence of different physico-chemical mechanisms. We show that the accuracy of the traditional models are comparable with those of Monte Carlo heuristics when these heuristics approximate and oversimply the phenomenology of drug release. This observation suggests to develop and use novel Monte Carlo simulation heuristics able to describe the complexity of the release kinetics, and consequently to generate data more similar to those observed in real experiments. Implementing Monte Carlo simulation heuristics of the drug release phenomenology may be much straightforward and efficient than hypothesizing and implementing from scratch complex mathematical models of the physical processes involved in drug release. Identifying and understanding through simulation heuristics what processes of this phenomenology reproduce the observed data and then formalize them in mathematics may allow avoiding time-consuming, trial-error based regression procedures. Three bullet points, highlighting the customization of the procedure. •An efficient heuristics based on Monte Carlo methods for simulating drug release from solid dosage form encodes is presented. It specifies the model of the physical process in a simple but accurate way in the formula of the Monte Carlo Micro Step (MCS) time interval.•Given the experimentally observed curve of drug release, we point out how Monte Carlo heuristics can be integrated in an evolutionary algorithmic approach to infer the mode of MCS best fitting the observed data, and thus the observed release kinetics.•The software implementing the method is written in R language, the free most used language in the bioinformaticians community.

Analysis of Naval Ammunition Stock Positioning

DTIC Science & Technology

2015-12-01

model takes once the Monte -Carlo simulation determines the assigned probabilities for site-to-site locations. Column two shows how the simulation...stockpiles and positioning them at coastal Navy facilities. A Monte -Carlo simulation model was developed to simulate expected cost and delivery...TERMS supply chain management, Monte -Carlo simulation, risk, delivery performance, stock positioning 15. NUMBER OF PAGES 85 16. PRICE CODE 17

Neoclassical toroidal viscosity calculations in tokamaks using a δf Monte Carlo simulation and their verifications.

PubMed

Satake, S; Park, J-K; Sugama, H; Kanno, R

2011-07-29

Neoclassical toroidal viscosities (NTVs) in tokamaks are investigated using a δf Monte Carlo simulation, and are successfully verified with a combined analytic theory over a wide range of collisionality. A Monte Carlo simulation has been required in the study of NTV since the complexities in guiding-center orbits of particles and their collisions cannot be fully investigated by any means of analytic theories alone. Results yielded the details of the complex NTV dependency on particle precessions and collisions, which were predicted roughly in a combined analytic theory. Both numerical and analytic methods can be utilized and extended based on these successful verifications.

Monte Carlo Simulations of Radiative and Neutrino Transport under Astrophysical Conditions

NASA Astrophysics Data System (ADS)

Krivosheyev, Yu. M.; Bisnovatyi-Kogan, G. S.

2018-05-01

Monte Carlo simulations are utilized to model radiative and neutrino transfer in astrophysics. An algorithm that can be used to study radiative transport in astrophysical plasma based on simulations of photon trajectories in a medium is described. Formation of the hard X-ray spectrum of the Galactic microquasar SS 433 is considered in detail as an example. Specific requirements for applying such simulations to neutrino transport in a densemedium and algorithmic differences compared to its application to photon transport are discussed.

Simulating variable source problems via post processing of individual particle tallies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bleuel, D.L.; Donahue, R.J.; Ludewigt, B.A.

2000-10-20

Monte Carlo is an extremely powerful method of simulating complex, three dimensional environments without excessive problem simplification. However, it is often time consuming to simulate models in which the source can be highly varied. Similarly difficult are optimization studies involving sources in which many input parameters are variable, such as particle energy, angle, and spatial distribution. Such studies are often approached using brute force methods or intelligent guesswork. One field in which these problems are often encountered is accelerator-driven Boron Neutron Capture Therapy (BNCT) for the treatment of cancers. Solving the reverse problem of determining the best neutron source formore » optimal BNCT treatment can be accomplished by separating the time-consuming particle-tracking process of a full Monte Carlo simulation from the calculation of the source weighting factors which is typically performed at the beginning of a Monte Carlo simulation. By post-processing these weighting factors on a recorded file of individual particle tally information, the effect of changing source variables can be realized in a matter of seconds, instead of requiring hours or days for additional complete simulations. By intelligent source biasing, any number of different source distributions can be calculated quickly from a single Monte Carlo simulation. The source description can be treated as variable and the effect of changing multiple interdependent source variables on the problem's solution can be determined. Though the focus of this study is on BNCT applications, this procedure may be applicable to any problem that involves a variable source.« less

Numerical integration of detector response functions via Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelly, Keegan John; O'Donnell, John M.; Gomez, Jaime A.

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated inmore » this way can be used to create Monte Carlo simulation output spectra a factor of ~1000× faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. Here, this method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.« less

Numerical integration of detector response functions via Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Kelly, K. J.; O'Donnell, J. M.; Gomez, J. A.; Taddeucci, T. N.; Devlin, M.; Haight, R. C.; White, M. C.; Mosby, S. M.; Neudecker, D.; Buckner, M. Q.; Wu, C. Y.; Lee, H. Y.

2017-09-01

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated in this way can be used to create Monte Carlo simulation output spectra a factor of ∼ 1000 × faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. This method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.

Numerical integration of detector response functions via Monte Carlo simulations

DOE PAGES

Kelly, Keegan John; O'Donnell, John M.; Gomez, Jaime A.; ...

2017-06-13

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated inmore » this way can be used to create Monte Carlo simulation output spectra a factor of ~1000× faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. Here, this method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.« less

Three-dimensional electron microscopy simulation with the CASINO Monte Carlo software.

PubMed

Demers, Hendrix; Poirier-Demers, Nicolas; Couture, Alexandre Réal; Joly, Dany; Guilmain, Marc; de Jonge, Niels; Drouin, Dominique

2011-01-01

Monte Carlo softwares are widely used to understand the capabilities of electron microscopes. To study more realistic applications with complex samples, 3D Monte Carlo softwares are needed. In this article, the development of the 3D version of CASINO is presented. The software feature a graphical user interface, an efficient (in relation to simulation time and memory use) 3D simulation model, accurate physic models for electron microscopy applications, and it is available freely to the scientific community at this website: www.gel.usherbrooke.ca/casino/index.html. It can be used to model backscattered, secondary, and transmitted electron signals as well as absorbed energy. The software features like scan points and shot noise allow the simulation and study of realistic experimental conditions. This software has an improved energy range for scanning electron microscopy and scanning transmission electron microscopy applications. Copyright © 2011 Wiley Periodicals, Inc.

Three-Dimensional Electron Microscopy Simulation with the CASINO Monte Carlo Software

PubMed Central

Demers, Hendrix; Poirier-Demers, Nicolas; Couture, Alexandre Réal; Joly, Dany; Guilmain, Marc; de Jonge, Niels; Drouin, Dominique

2011-01-01

Monte Carlo softwares are widely used to understand the capabilities of electron microscopes. To study more realistic applications with complex samples, 3D Monte Carlo softwares are needed. In this paper, the development of the 3D version of CASINO is presented. The software feature a graphical user interface, an efficient (in relation to simulation time and memory use) 3D simulation model, accurate physic models for electron microscopy applications, and it is available freely to the scientific community at this website: www.gel.usherbrooke.ca/casino/index.html. It can be used to model backscattered, secondary, and transmitted electron signals as well as absorbed energy. The software features like scan points and shot noise allow the simulation and study of realistic experimental conditions. This software has an improved energy range for scanning electron microscopy and scanning transmission electron microscopy applications. PMID:21769885

Coarse-grained computation for particle coagulation and sintering processes by linking Quadrature Method of Moments with Monte-Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zou Yu, E-mail: yzou@Princeton.ED; Kavousanakis, Michail E., E-mail: mkavousa@Princeton.ED; Kevrekidis, Ioannis G., E-mail: yannis@Princeton.ED

2010-07-20

The study of particle coagulation and sintering processes is important in a variety of research studies ranging from cell fusion and dust motion to aerosol formation applications. These processes are traditionally simulated using either Monte-Carlo methods or integro-differential equations for particle number density functions. In this paper, we present a computational technique for cases where we believe that accurate closed evolution equations for a finite number of moments of the density function exist in principle, but are not explicitly available. The so-called equation-free computational framework is then employed to numerically obtain the solution of these unavailable closed moment equations bymore » exploiting (through intelligent design of computational experiments) the corresponding fine-scale (here, Monte-Carlo) simulation. We illustrate the use of this method by accelerating the computation of evolving moments of uni- and bivariate particle coagulation and sintering through short simulation bursts of a constant-number Monte-Carlo scheme.« less

Studies of Low Luminosity Active Galactic Nuclei with Monte Carlo and Magnetohydrodynamic Simulations

NASA Astrophysics Data System (ADS)

Hilburn, Guy Louis

Results from several studies are presented which detail explorations of the physical and spectral properties of low luminosity active galactic nuclei. An initial Sagittarius A* general relativistic magnetohydrodynamic simulation and Monte Carlo radiation transport model suggests accretion rate changes as the dominant flaring method. A similar study on M87 introduces new methods to the Monte Carlo model for increased consistency in highly energetic sources. Again, accretion rate variation seems most appropriate to explain spectral transients. To more closely resolve the methods of particle energization in active galactic nuclei accretion disks, a series of localized shearing box simulations explores the effect of numerical resolution on the development of current sheets. A particular focus on numerically describing converged current sheet formation will provide new methods for consideration of turbulence in accretion disks.

Markov Chain Monte Carlo Estimation of Item Parameters for the Generalized Graded Unfolding Model

ERIC Educational Resources Information Center

de la Torre, Jimmy; Stark, Stephen; Chernyshenko, Oleksandr S.

2006-01-01

The authors present a Markov Chain Monte Carlo (MCMC) parameter estimation procedure for the generalized graded unfolding model (GGUM) and compare it to the marginal maximum likelihood (MML) approach implemented in the GGUM2000 computer program, using simulated and real personality data. In the simulation study, test length, number of response…

The many-body Wigner Monte Carlo method for time-dependent ab-initio quantum simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg; Dimov, I.

2014-09-15

The aim of ab-initio approaches is the simulation of many-body quantum systems from the first principles of quantum mechanics. These methods are traditionally based on the many-body Schrödinger equation which represents an incredible mathematical challenge. In this paper, we introduce the many-body Wigner Monte Carlo method in the context of distinguishable particles and in the absence of spin-dependent effects. Despite these restrictions, the method has several advantages. First of all, the Wigner formalism is intuitive, as it is based on the concept of a quasi-distribution function. Secondly, the Monte Carlo numerical approach allows scalability on parallel machines that is practicallymore » unachievable by means of other techniques based on finite difference or finite element methods. Finally, this method allows time-dependent ab-initio simulations of strongly correlated quantum systems. In order to validate our many-body Wigner Monte Carlo method, as a case study we simulate a relatively simple system consisting of two particles in several different situations. We first start from two non-interacting free Gaussian wave packets. We, then, proceed with the inclusion of an external potential barrier, and we conclude by simulating two entangled (i.e. correlated) particles. The results show how, in the case of negligible spin-dependent effects, the many-body Wigner Monte Carlo method provides an efficient and reliable tool to study the time-dependent evolution of quantum systems composed of distinguishable particles.« less

Diagnosing Undersampling Biases in Monte Carlo Eigenvalue and Flux Tally Estimates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perfetti, Christopher M.; Rearden, Bradley T.; Marshall, William J.

2017-02-08

Here, this study focuses on understanding the phenomena in Monte Carlo simulations known as undersampling, in which Monte Carlo tally estimates may not encounter a sufficient number of particles during each generation to obtain unbiased tally estimates. Steady-state Monte Carlo simulations were performed using the KENO Monte Carlo tools within the SCALE code system for models of several burnup credit applications with varying degrees of spatial and isotopic complexities, and the incidence and impact of undersampling on eigenvalue and flux estimates were examined. Using an inadequate number of particle histories in each generation was found to produce a maximum bias of ~100 pcm in eigenvalue estimates and biases that exceeded 10% in fuel pin flux tally estimates. Having quantified the potential magnitude of undersampling biases in eigenvalue and flux tally estimates in these systems, this study then investigated whether Markov Chain Monte Carlo convergence metrics could be integrated into Monte Carlo simulations to predict the onset and magnitude of undersampling biases. Five potential metrics for identifying undersampling biases were implemented in the SCALE code system and evaluated for their ability to predict undersampling biases by comparing the test metric scores with the observed undersampling biases. Finally, of the five convergence metrics that were investigated, three (the Heidelberger-Welch relative half-width, the Gelman-Rubin more » $$\\hat{R}_c$$ diagnostic, and tally entropy) showed the potential to accurately predict the behavior of undersampling biases in the responses examined.« less

[Accuracy Check of Monte Carlo Simulation in Particle Therapy Using Gel Dosimeters].

PubMed

Furuta, Takuya

2017-01-01

Gel dosimeters are a three-dimensional imaging tool for dose distribution induced by radiations. They can be used for accuracy check of Monte Carlo simulation in particle therapy. An application was reviewed in this article. An inhomogeneous biological sample placing a gel dosimeter behind it was irradiated by carbon beam. The recorded dose distribution in the gel dosimeter reflected the inhomogeneity of the biological sample. Monte Carlo simulation was conducted by reconstructing the biological sample from its CT image. The accuracy of the particle transport by Monte Carlo simulation was checked by comparing the dose distribution in the gel dosimeter between simulation and experiment.

An Educational MONTE CARLO Simulation/Animation Program for the Cosmic Rays Muons and a Prototype Computer-Driven Hardware Display.

ERIC Educational Resources Information Center

Kalkanis, G.; Sarris, M. M.

1999-01-01

Describes an educational software program for the study of and detection methods for the cosmic ray muons passing through several light transparent materials (i.e., water, air, etc.). Simulates muons and Cherenkov photons' paths and interactions and visualizes/animates them on the computer screen using Monte Carlo methods/techniques which employ…

Use of single scatter electron monte carlo transport for medical radiation sciences

DOEpatents

Svatos, Michelle M.

2001-01-01

The single scatter Monte Carlo code CREEP models precise microscopic interactions of electrons with matter to enhance physical understanding of radiation sciences. It is designed to simulate electrons in any medium, including materials important for biological studies. It simulates each interaction individually by sampling from a library which contains accurate information over a broad range of energies.

Multi-Conformation Monte Carlo: A Method for Introducing Flexibility in Efficient Simulations of Many-Protein Systems.

PubMed

Prytkova, Vera; Heyden, Matthias; Khago, Domarin; Freites, J Alfredo; Butts, Carter T; Martin, Rachel W; Tobias, Douglas J

2016-08-25

We present a novel multi-conformation Monte Carlo simulation method that enables the modeling of protein-protein interactions and aggregation in crowded protein solutions. This approach is relevant to a molecular-scale description of realistic biological environments, including the cytoplasm and the extracellular matrix, which are characterized by high concentrations of biomolecular solutes (e.g., 300-400 mg/mL for proteins and nucleic acids in the cytoplasm of Escherichia coli). Simulation of such environments necessitates the inclusion of a large number of protein molecules. Therefore, computationally inexpensive methods, such as rigid-body Brownian dynamics (BD) or Monte Carlo simulations, can be particularly useful. However, as we demonstrate herein, the rigid-body representation typically employed in simulations of many-protein systems gives rise to certain artifacts in protein-protein interactions. Our approach allows us to incorporate molecular flexibility in Monte Carlo simulations at low computational cost, thereby eliminating ambiguities arising from structure selection in rigid-body simulations. We benchmark and validate the methodology using simulations of hen egg white lysozyme in solution, a well-studied system for which extensive experimental data, including osmotic second virial coefficients, small-angle scattering structure factors, and multiple structures determined by X-ray and neutron crystallography and solution NMR, as well as rigid-body BD simulation results, are available for comparison.

Experimental benchmarking of a Monte Carlo dose simulation code for pediatric CT

NASA Astrophysics Data System (ADS)

Li, Xiang; Samei, Ehsan; Yoshizumi, Terry; Colsher, James G.; Jones, Robert P.; Frush, Donald P.

2007-03-01

In recent years, there has been a desire to reduce CT radiation dose to children because of their susceptibility and prolonged risk for cancer induction. Concerns arise, however, as to the impact of dose reduction on image quality and thus potentially on diagnostic accuracy. To study the dose and image quality relationship, we are developing a simulation code to calculate organ dose in pediatric CT patients. To benchmark this code, a cylindrical phantom was built to represent a pediatric torso, which allows measurements of dose distributions from its center to its periphery. Dose distributions for axial CT scans were measured on a 64-slice multidetector CT (MDCT) scanner (GE Healthcare, Chalfont St. Giles, UK). The same measurements were simulated using a Monte Carlo code (PENELOPE, Universitat de Barcelona) with the applicable CT geometry including bowtie filter. The deviations between simulated and measured dose values were generally within 5%. To our knowledge, this work is one of the first attempts to compare measured radial dose distributions on a cylindrical phantom with Monte Carlo simulated results. It provides a simple and effective method for benchmarking organ dose simulation codes and demonstrates the potential of Monte Carlo simulation for investigating the relationship between dose and image quality for pediatric CT patients.

A measurement-based generalized source model for Monte Carlo dose simulations of CT scans

PubMed Central

Ming, Xin; Feng, Yuanming; Liu, Ransheng; Yang, Chengwen; Zhou, Li; Zhai, Hezheng; Deng, Jun

2018-01-01

The goal of this study is to develop a generalized source model (GSM) for accurate Monte Carlo dose simulations of CT scans based solely on the measurement data without a priori knowledge of scanner specifications. The proposed generalized source model consists of an extended circular source located at x-ray target level with its energy spectrum, source distribution and fluence distribution derived from a set of measurement data conveniently available in the clinic. Specifically, the central axis percent depth dose (PDD) curves measured in water and the cone output factors measured in air were used to derive the energy spectrum and the source distribution respectively with a Levenberg-Marquardt algorithm. The in-air film measurement of fan-beam dose profiles at fixed gantry was back-projected to generate the fluence distribution of the source model. A benchmarked Monte Carlo user code was used to simulate the dose distributions in water with the developed source model as beam input. The feasibility and accuracy of the proposed source model was tested on a GE LightSpeed and a Philips Brilliance Big Bore multi-detector CT (MDCT) scanners available in our clinic. In general, the Monte Carlo simulations of the PDDs in water and dose profiles along lateral and longitudinal directions agreed with the measurements within 4%/1mm for both CT scanners. The absolute dose comparison using two CTDI phantoms (16 cm and 32 cm in diameters) indicated a better than 5% agreement between the Monte Carlo-simulated and the ion chamber-measured doses at a variety of locations for the two scanners. Overall, this study demonstrated that a generalized source model can be constructed based only on a set of measurement data and used for accurate Monte Carlo dose simulations of patients’ CT scans, which would facilitate patient-specific CT organ dose estimation and cancer risk management in the diagnostic and therapeutic radiology. PMID:28079526

A measurement-based generalized source model for Monte Carlo dose simulations of CT scans

NASA Astrophysics Data System (ADS)

Ming, Xin; Feng, Yuanming; Liu, Ransheng; Yang, Chengwen; Zhou, Li; Zhai, Hezheng; Deng, Jun

2017-03-01

The goal of this study is to develop a generalized source model for accurate Monte Carlo dose simulations of CT scans based solely on the measurement data without a priori knowledge of scanner specifications. The proposed generalized source model consists of an extended circular source located at x-ray target level with its energy spectrum, source distribution and fluence distribution derived from a set of measurement data conveniently available in the clinic. Specifically, the central axis percent depth dose (PDD) curves measured in water and the cone output factors measured in air were used to derive the energy spectrum and the source distribution respectively with a Levenberg-Marquardt algorithm. The in-air film measurement of fan-beam dose profiles at fixed gantry was back-projected to generate the fluence distribution of the source model. A benchmarked Monte Carlo user code was used to simulate the dose distributions in water with the developed source model as beam input. The feasibility and accuracy of the proposed source model was tested on a GE LightSpeed and a Philips Brilliance Big Bore multi-detector CT (MDCT) scanners available in our clinic. In general, the Monte Carlo simulations of the PDDs in water and dose profiles along lateral and longitudinal directions agreed with the measurements within 4%/1 mm for both CT scanners. The absolute dose comparison using two CTDI phantoms (16 cm and 32 cm in diameters) indicated a better than 5% agreement between the Monte Carlo-simulated and the ion chamber-measured doses at a variety of locations for the two scanners. Overall, this study demonstrated that a generalized source model can be constructed based only on a set of measurement data and used for accurate Monte Carlo dose simulations of patients’ CT scans, which would facilitate patient-specific CT organ dose estimation and cancer risk management in the diagnostic and therapeutic radiology.

Rapid Monte Carlo Simulation of Gravitational Wave Galaxies

NASA Astrophysics Data System (ADS)

Breivik, Katelyn; Larson, Shane L.

2015-01-01

With the detection of gravitational waves on the horizon, astrophysical catalogs produced by gravitational wave observatories can be used to characterize the populations of sources and validate different galactic population models. Efforts to simulate gravitational wave catalogs and source populations generally focus on population synthesis models that require extensive time and computational power to produce a single simulated galaxy. Monte Carlo simulations of gravitational wave source populations can also be used to generate observation catalogs from the gravitational wave source population. Monte Carlo simulations have the advantes of flexibility and speed, enabling rapid galactic realizations as a function of galactic binary parameters with less time and compuational resources required. We present a Monte Carlo method for rapid galactic simulations of gravitational wave binary populations.

Implementation of Monte Carlo Dose calculation for CyberKnife treatment planning

NASA Astrophysics Data System (ADS)

Ma, C.-M.; Li, J. S.; Deng, J.; Fan, J.

2008-02-01

Accurate dose calculation is essential to advanced stereotactic radiosurgery (SRS) and stereotactic radiotherapy (SRT) especially for treatment planning involving heterogeneous patient anatomy. This paper describes the implementation of a fast Monte Carlo dose calculation algorithm in SRS/SRT treatment planning for the CyberKnife® SRS/SRT system. A superposition Monte Carlo algorithm is developed for this application. Photon mean free paths and interaction types for different materials and energies as well as the tracks of secondary electrons are pre-simulated using the MCSIM system. Photon interaction forcing and splitting are applied to the source photons in the patient calculation and the pre-simulated electron tracks are repeated with proper corrections based on the tissue density and electron stopping powers. Electron energy is deposited along the tracks and accumulated in the simulation geometry. Scattered and bremsstrahlung photons are transported, after applying the Russian roulette technique, in the same way as the primary photons. Dose calculations are compared with full Monte Carlo simulations performed using EGS4/MCSIM and the CyberKnife treatment planning system (TPS) for lung, head & neck and liver treatments. Comparisons with full Monte Carlo simulations show excellent agreement (within 0.5%). More than 10% differences in the target dose are found between Monte Carlo simulations and the CyberKnife TPS for SRS/SRT lung treatment while negligible differences are shown in head and neck and liver for the cases investigated. The calculation time using our superposition Monte Carlo algorithm is reduced up to 62 times (46 times on average for 10 typical clinical cases) compared to full Monte Carlo simulations. SRS/SRT dose distributions calculated by simple dose algorithms may be significantly overestimated for small lung target volumes, which can be improved by accurate Monte Carlo dose calculations.

Grand canonical ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate.

PubMed

Resat, H; Mezei, M

1996-09-01

The grand canonical ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand canonical ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand ensemble simulations can be far more advantageous than the comparable canonical ensemble simulations.

[Design and study of parallel computing environment of Monte Carlo simulation for particle therapy planning using a public cloud-computing infrastructure].

PubMed

Yokohama, Noriya

2013-07-01

This report was aimed at structuring the design of architectures and studying performance measurement of a parallel computing environment using a Monte Carlo simulation for particle therapy using a high performance computing (HPC) instance within a public cloud-computing infrastructure. Performance measurements showed an approximately 28 times faster speed than seen with single-thread architecture, combined with improved stability. A study of methods of optimizing the system operations also indicated lower cost.

Deterministic absorbed dose estimation in computed tomography using a discrete ordinates method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Norris, Edward T.; Liu, Xin, E-mail: xinliu@mst.edu; Hsieh, Jiang

Purpose: Organ dose estimation for a patient undergoing computed tomography (CT) scanning is very important. Although Monte Carlo methods are considered gold-standard in patient dose estimation, the computation time required is formidable for routine clinical calculations. Here, the authors instigate a deterministic method for estimating an absorbed dose more efficiently. Methods: Compared with current Monte Carlo methods, a more efficient approach to estimating the absorbed dose is to solve the linear Boltzmann equation numerically. In this study, an axial CT scan was modeled with a software package, Denovo, which solved the linear Boltzmann equation using the discrete ordinates method. Themore » CT scanning configuration included 16 x-ray source positions, beam collimators, flat filters, and bowtie filters. The phantom was the standard 32 cm CT dose index (CTDI) phantom. Four different Denovo simulations were performed with different simulation parameters, including the number of quadrature sets and the order of Legendre polynomial expansions. A Monte Carlo simulation was also performed for benchmarking the Denovo simulations. A quantitative comparison was made of the simulation results obtained by the Denovo and the Monte Carlo methods. Results: The difference in the simulation results of the discrete ordinates method and those of the Monte Carlo methods was found to be small, with a root-mean-square difference of around 2.4%. It was found that the discrete ordinates method, with a higher order of Legendre polynomial expansions, underestimated the absorbed dose near the center of the phantom (i.e., low dose region). Simulations of the quadrature set 8 and the first order of the Legendre polynomial expansions proved to be the most efficient computation method in the authors’ study. The single-thread computation time of the deterministic simulation of the quadrature set 8 and the first order of the Legendre polynomial expansions was 21 min on a personal computer. Conclusions: The simulation results showed that the deterministic method can be effectively used to estimate the absorbed dose in a CTDI phantom. The accuracy of the discrete ordinates method was close to that of a Monte Carlo simulation, and the primary benefit of the discrete ordinates method lies in its rapid computation speed. It is expected that further optimization of this method in routine clinical CT dose estimation will improve its accuracy and speed.« less

Quasi-Monte Carlo Methods Applied to Tau-Leaping in Stochastic Biological Systems.

PubMed

Beentjes, Casper H L; Baker, Ruth E

2018-05-25

Quasi-Monte Carlo methods have proven to be effective extensions of traditional Monte Carlo methods in, amongst others, problems of quadrature and the sample path simulation of stochastic differential equations. By replacing the random number input stream in a simulation procedure by a low-discrepancy number input stream, variance reductions of several orders have been observed in financial applications. Analysis of stochastic effects in well-mixed chemical reaction networks often relies on sample path simulation using Monte Carlo methods, even though these methods suffer from typical slow [Formula: see text] convergence rates as a function of the number of sample paths N. This paper investigates the combination of (randomised) quasi-Monte Carlo methods with an efficient sample path simulation procedure, namely [Formula: see text]-leaping. We show that this combination is often more effective than traditional Monte Carlo simulation in terms of the decay of statistical errors. The observed convergence rate behaviour is, however, non-trivial due to the discrete nature of the models of chemical reactions. We explain how this affects the performance of quasi-Monte Carlo methods by looking at a test problem in standard quadrature.

SU-E-T-222: Computational Optimization of Monte Carlo Simulation On 4D Treatment Planning Using the Cloud Computing Technology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chow, J

Purpose: This study evaluated the efficiency of 4D lung radiation treatment planning using Monte Carlo simulation on the cloud. The EGSnrc Monte Carlo code was used in dose calculation on the 4D-CT image set. Methods: 4D lung radiation treatment plan was created by the DOSCTP linked to the cloud, based on the Amazon elastic compute cloud platform. Dose calculation was carried out by Monte Carlo simulation on the 4D-CT image set on the cloud, and results were sent to the FFD4D image deformation program for dose reconstruction. The dependence of computing time for treatment plan on the number of computemore » node was optimized with variations of the number of CT image set in the breathing cycle and dose reconstruction time of the FFD4D. Results: It is found that the dependence of computing time on the number of compute node was affected by the diminishing return of the number of node used in Monte Carlo simulation. Moreover, the performance of the 4D treatment planning could be optimized by using smaller than 10 compute nodes on the cloud. The effects of the number of image set and dose reconstruction time on the dependence of computing time on the number of node were not significant, as more than 15 compute nodes were used in Monte Carlo simulations. Conclusion: The issue of long computing time in 4D treatment plan, requiring Monte Carlo dose calculations in all CT image sets in the breathing cycle, can be solved using the cloud computing technology. It is concluded that the optimized number of compute node selected in simulation should be between 5 and 15, as the dependence of computing time on the number of node is significant.« less

An Energy-Dispersive X-Ray Fluorescence Spectrometry and Monte Carlo simulation study of Iron-Age Nuragic small bronzes ("Navicelle") from Sardinia, Italy

NASA Astrophysics Data System (ADS)

Schiavon, Nick; de Palmas, Anna; Bulla, Claudio; Piga, Giampaolo; Brunetti, Antonio

2016-09-01

A spectrometric protocol combining Energy Dispersive X-Ray Fluorescence Spectrometry with Monte Carlo simulations of experimental spectra using the XRMC code package has been applied for the first time to characterize the elemental composition of a series of famous Iron Age small scale archaeological bronze replicas of ships (known as the ;Navicelle;) from the Nuragic civilization in Sardinia, Italy. The proposed protocol is a useful, nondestructive and fast analytical tool for Cultural Heritage sample. In Monte Carlo simulations, each sample was modeled as a multilayered object composed by two or three layers depending on the sample: when all present, the three layers are the original bronze substrate, the surface corrosion patina and an outermost protective layer (Paraloid) applied during past restorations. Monte Carlo simulations were able to account for the presence of the patina/corrosion layer as well as the presence of the Paraloid protective layer. It also accounted for the roughness effect commonly found at the surface of corroded metal archaeological artifacts. In this respect, the Monte Carlo simulation approach adopted here was, to the best of our knowledge, unique and enabled to determine the bronze alloy composition together with the thickness of the surface layers without the need for previously removing the surface patinas, a process potentially threatening preservation of precious archaeological/artistic artifacts for future generations.

[Dosimetric evaluation of eye lense shieldings in computed tomography examination--measurements and Monte Carlo simulations].

PubMed

Wulff, Jorg; Keil, Boris; Auvanis, Diyala; Heverhagen, Johannes T; Klose, Klaus Jochen; Zink, Klemens

2008-01-01

The present study aims at the investigation of eye lens shielding of different composition for the use in computed tomography examinations. Measurements with thermo-luminescent dosimeters and a simple cylindrical waterfilled phantom were performed as well as Monte Carlo simulations with an equivalent geometry. Besides conventional shielding made of Bismuth coated latex, a new shielding with a mixture of metallic components was analyzed. This new material leads to an increased dose reduction compared to the Bismuth shielding. Measured and Monte Carlo simulated dose reductions are in good agreement and amount to 34% for the Bismuth shielding and 46% for the new material. For simulations the EGSnrc code system was used and a new application CTDOSPP was developed for the simulation of the computed tomography examination. The investigations show that a satisfying agreement between simulation and measurement with the chosen geometries of this study could only be achieved, when transport of secondary electrons was accounted for in the simulation. The amount of scattered radiation due to the protector by fluorescent photons was analyzed and is larger for the new material due to the smaller atomic number of the metallic components.

Monte Carlo simulations of secondary electron emission due to ion beam milling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahady, Kyle; Tan, Shida; Greenzweig, Yuval

We present a Monte Carlo simulation study of secondary electron emission resulting from focused ion beam milling of a copper target. The basis of this study is a simulation code which simulates ion induced excitation and emission of secondary electrons, in addition to simulating focused ion beam sputtering and milling. This combination of features permits the simulation of the interaction between secondary electron emission, and the evolving target geometry as the ion beam sputters material. Previous ion induced SE Monte Carlo simulation methods have been restricted to predefined target geometries, while the dynamic target in the presented simulations makes thismore » study relevant to image formation in ion microscopy, and chemically assisted ion beam etching, where the relationship between sputtering, and its effects on secondary electron emission, is important. We focus on a copper target, and validate our simulation against experimental data for a range of: noble gas ions, ion energies, ion/substrate angles and the energy distribution of the secondary electrons. We then provide a detailed account of the emission of secondary electrons resulting from ion beam milling; we quantify both the evolution of the yield as high aspect ratio valleys are milled, as well as the emission of electrons within these valleys that do not escape the target, but which are important to the secondary electron contribution to chemically assisted ion induced etching.« less

Probabilistic approach of resource assessment in Kerinci geothermal field using numerical simulation coupling with monte carlo simulation

NASA Astrophysics Data System (ADS)

Hidayat, Iki; Sutopo; Pratama, Heru Berian

2017-12-01

The Kerinci geothermal field is one phase liquid reservoir system in the Kerinci District, western part of Jambi Province. In this field, there are geothermal prospects that identified by the heat source up flow inside a National Park area. Kerinci field was planned to develop 1×55 MWe by Pertamina Geothermal Energy. To define reservoir characterization, the numerical simulation of Kerinci field is developed by using TOUGH2 software with information from conceptual model. The pressure and temperature profile well data of KRC-B1 are validated with simulation data to reach natural state condition. The result of the validation is suitable matching. Based on natural state simulation, the resource assessment of Kerinci geothermal field is estimated by using Monte Carlo simulation with the result P10-P50-P90 are 49.4 MW, 64.3 MW and 82.4 MW respectively. This paper is the first study of resource assessment that has been estimated successfully in Kerinci Geothermal Field using numerical simulation coupling with Monte carlo simulation.

A review: Functional near infrared spectroscopy evaluation in muscle tissues using Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Halim, A. A. A.; Laili, M. H.; Salikin, M. S.; Rusop, M.

2018-05-01

Monte Carlo Simulation has advanced their quantification based on number of the photon counting to solve the propagation of light inside the tissues including the absorption, scattering coefficient and act as preliminary study for functional near infrared application. The goal of this paper is to identify the optical properties using Monte Carlo simulation for non-invasive functional near infrared spectroscopy (fNIRS) evaluation of penetration depth in human muscle. This paper will describe the NIRS principle and the basis for its proposed used in Monte Carlo simulation which focused on several important parameters include ATP, ADP and relate with blow flow and oxygen content at certain exercise intensity. This will cover the advantages and limitation of such application upon this simulation. This result may help us to prove that our human muscle is transparent to this near infrared region and could deliver a lot of information regarding to the oxygenation level in human muscle. Thus, this might be useful for non-invasive technique for detecting oxygen status in muscle from living people either athletes or working people and allowing a lots of investigation muscle physiology in future.

Assessment of radiation exposure in dental cone-beam computerized tomography with the use of metal-oxide semiconductor field-effect transistor (MOSFET) dosimeters and Monte Carlo simulations.

PubMed

Koivisto, J; Kiljunen, T; Tapiovaara, M; Wolff, J; Kortesniemi, M

2012-09-01

The aims of this study were to assess the organ and effective dose (International Commission on Radiological Protection (ICRP) 103) resulting from dental cone-beam computerized tomography (CBCT) imaging using a novel metal-oxide semiconductor field-effect transistor (MOSFET) dosimeter device, and to assess the reliability of the MOSFET measurements by comparing the results with Monte Carlo PCXMC simulations. Organ dose measurements were performed using 20 MOSFET dosimeters that were embedded in the 8 most radiosensitive organs in the maxillofacial and neck area. The dose-area product (DAP) values attained from CBCT scans were used for PCXMC simulations. The acquired MOSFET doses were then compared with the Monte Carlo simulations. The effective dose measurements using MOSFET dosimeters yielded, using 0.5-cm steps, a value of 153 μSv and the PCXMC simulations resulted in a value of 136 μSv. The MOSFET dosimeters placed in a head phantom gave results similar to Monte Carlo simulations. Minor vertical changes in the positioning of the phantom had a substantial affect on the overall effective dose. Therefore, the MOSFET dosimeters constitute a feasible method for dose assessment of CBCT units in the maxillofacial region. Copyright © 2012 Elsevier Inc. All rights reserved.

Monte Carlo treatment planning with modulated electron radiotherapy: framework development and application

NASA Astrophysics Data System (ADS)

Alexander, Andrew William

Within the field of medical physics, Monte Carlo radiation transport simulations are considered to be the most accurate method for the determination of dose distributions in patients. The McGill Monte Carlo treatment planning system (MMCTP), provides a flexible software environment to integrate Monte Carlo simulations with current and new treatment modalities. A developing treatment modality called energy and intensity modulated electron radiotherapy (MERT) is a promising modality, which has the fundamental capabilities to enhance the dosimetry of superficial targets. An objective of this work is to advance the research and development of MERT with the end goal of clinical use. To this end, we present the MMCTP system with an integrated toolkit for MERT planning and delivery of MERT fields. Delivery is achieved using an automated "few leaf electron collimator" (FLEC) and a controller. Aside from the MERT planning toolkit, the MMCTP system required numerous add-ons to perform the complex task of large-scale autonomous Monte Carlo simulations. The first was a DICOM import filter, followed by the implementation of DOSXYZnrc as a dose calculation engine and by logic methods for submitting and updating the status of Monte Carlo simulations. Within this work we validated the MMCTP system with a head and neck Monte Carlo recalculation study performed by a medical dosimetrist. The impact of MMCTP lies in the fact that it allows for systematic and platform independent large-scale Monte Carlo dose calculations for different treatment sites and treatment modalities. In addition to the MERT planning tools, various optimization algorithms were created external to MMCTP. The algorithms produced MERT treatment plans based on dose volume constraints that employ Monte Carlo pre-generated patient-specific kernels. The Monte Carlo kernels are generated from patient-specific Monte Carlo dose distributions within MMCTP. The structure of the MERT planning toolkit software and optimization algorithms are demonstrated. We investigated the clinical significance of MERT on spinal irradiation, breast boost irradiation, and a head and neck sarcoma cancer site using several parameters to analyze the treatment plans. Finally, we investigated the idea of mixed beam photon and electron treatment planning. Photon optimization treatment planning tools were included within the MERT planning toolkit for the purpose of mixed beam optimization. In conclusion, this thesis work has resulted in the development of an advanced framework for photon and electron Monte Carlo treatment planning studies and the development of an inverse planning system for photon, electron or mixed beam radiotherapy (MBRT). The justification and validation of this work is found within the results of the planning studies, which have demonstrated dosimetric advantages to using MERT or MBRT in comparison to clinical treatment alternatives.

The proton therapy nozzles at Samsung Medical Center: A Monte Carlo simulation study using TOPAS

NASA Astrophysics Data System (ADS)

Chung, Kwangzoo; Kim, Jinsung; Kim, Dae-Hyun; Ahn, Sunghwan; Han, Youngyih

2015-07-01

To expedite the commissioning process of the proton therapy system at Samsung Medical Center (SMC), we have developed a Monte Carlo simulation model of the proton therapy nozzles by using TOol for PArticle Simulation (TOPAS). At SMC proton therapy center, we have two gantry rooms with different types of nozzles: a multi-purpose nozzle and a dedicated scanning nozzle. Each nozzle has been modeled in detail following the geometry information provided by the manufacturer, Sumitomo Heavy Industries, Ltd. For this purpose, the novel features of TOPAS, such as the time feature or the ridge filter class, have been used, and the appropriate physics models for proton nozzle simulation have been defined. Dosimetric properties, like percent depth dose curve, spreadout Bragg peak (SOBP), and beam spot size, have been simulated and verified against measured beam data. Beyond the Monte Carlo nozzle modeling, we have developed an interface between TOPAS and the treatment planning system (TPS), RayStation. An exported radiotherapy (RT) plan from the TPS is interpreted by using an interface and is then translated into the TOPAS input text. The developed Monte Carlo nozzle model can be used to estimate the non-beam performance, such as the neutron background, of the nozzles. Furthermore, the nozzle model can be used to study the mechanical optimization of the design of the nozzle.

Dosimetry of gamma chamber blood irradiator using PAGAT gel dosimeter and Monte Carlo simulations

PubMed Central

Mohammadyari, Parvin; Zehtabian, Mehdi; Sina, Sedigheh; Tavasoli, Ali Reza

2014-01-01

Currently, the use of blood irradiation for inactivating pathogenic microbes in infected blood products and preventing graft‐versus‐host disease (GVHD) in immune suppressed patients is greater than ever before. In these systems, dose distribution and uniformity are two important concepts that should be checked. In this study, dosimetry of the gamma chamber blood irradiator model Gammacell 3000 Elan was performed by several dosimeter methods including thermoluminescence dosimeters (TLD), PAGAT gel dosimetry, and Monte Carlo simulations using MCNP4C code. The gel dosimeter was put inside a glass phantom and the TL dosimeters were placed on its surface, and the phantom was then irradiated for 5 min and 27 sec. The dose values at each point inside the vials were obtained from the magnetic resonance imaging of the phantom. For Monte Carlo simulations, all components of the irradiator were simulated and the dose values in a fine cubical lattice were calculated using tally F6. This study shows that PAGAT gel dosimetry results are in close agreement with the results of TL dosimetry, Monte Carlo simulations, and the results given by the vendor, and the percentage difference between the different methods is less than 4% at different points inside the phantom. According to the results obtained in this study, PAGAT gel dosimetry is a reliable method for dosimetry of the blood irradiator. The major advantage of this kind of dosimetry is that it is capable of 3D dose calculation. PACS number: 87.53.Bn PMID:24423829

Estimation of whole-body radiation exposure from brachytherapy for oral cancer using a Monte Carlo simulation

PubMed Central

Ozaki, Y.; Kaida, A.; Miura, M.; Nakagawa, K.; Toda, K.; Yoshimura, R.; Sumi, Y.; Kurabayashi, T.

2017-01-01

Abstract Early stage oral cancer can be cured with oral brachytherapy, but whole-body radiation exposure status has not been previously studied. Recently, the International Commission on Radiological Protection Committee (ICRP) recommended the use of ICRP phantoms to estimate radiation exposure from external and internal radiation sources. In this study, we used a Monte Carlo simulation with ICRP phantoms to estimate whole-body exposure from oral brachytherapy. We used a Particle and Heavy Ion Transport code System (PHITS) to model oral brachytherapy with 192Ir hairpins and 198Au grains and to perform a Monte Carlo simulation on the ICRP adult reference computational phantoms. To confirm the simulations, we also computed local dose distributions from these small sources, and compared them with the results from Oncentra manual Low Dose Rate Treatment Planning (mLDR) software which is used in day-to-day clinical practice. We successfully obtained data on absorbed dose for each organ in males and females. Sex-averaged equivalent doses were 0.547 and 0.710 Sv with 192Ir hairpins and 198Au grains, respectively. Simulation with PHITS was reliable when compared with an alternative computational technique using mLDR software. We concluded that the absorbed dose for each organ and whole-body exposure from oral brachytherapy can be estimated with Monte Carlo simulation using PHITS on ICRP reference phantoms. Effective doses for patients with oral cancer were obtained. PMID:28339846

DNA strand breaks induced by electrons simulated with Nanodosimetry Monte Carlo Simulation Code: NASIC.

PubMed

Li, Junli; Li, Chunyan; Qiu, Rui; Yan, Congchong; Xie, Wenzhang; Wu, Zhen; Zeng, Zhi; Tung, Chuanjong

2015-09-01

The method of Monte Carlo simulation is a powerful tool to investigate the details of radiation biological damage at the molecular level. In this paper, a Monte Carlo code called NASIC (Nanodosimetry Monte Carlo Simulation Code) was developed. It includes physical module, pre-chemical module, chemical module, geometric module and DNA damage module. The physical module can simulate physical tracks of low-energy electrons in the liquid water event-by-event. More than one set of inelastic cross sections were calculated by applying the dielectric function method of Emfietzoglou's optical-data treatments, with different optical data sets and dispersion models. In the pre-chemical module, the ionised and excited water molecules undergo dissociation processes. In the chemical module, the produced radiolytic chemical species diffuse and react. In the geometric module, an atomic model of 46 chromatin fibres in a spherical nucleus of human lymphocyte was established. In the DNA damage module, the direct damages induced by the energy depositions of the electrons and the indirect damages induced by the radiolytic chemical species were calculated. The parameters should be adjusted to make the simulation results be agreed with the experimental results. In this paper, the influence study of the inelastic cross sections and vibrational excitation reaction on the parameters and the DNA strand break yields were studied. Further work of NASIC is underway. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Toward high-efficiency and detailed Monte Carlo simulation study of the granular flow spallation target

NASA Astrophysics Data System (ADS)

Cai, Han-Jie; Zhang, Zhi-Lei; Fu, Fen; Li, Jian-Yang; Zhang, Xun-Chao; Zhang, Ya-Ling; Yan, Xue-Song; Lin, Ping; Xv, Jian-Ya; Yang, Lei

2018-02-01

The dense granular flow spallation target is a new target concept chosen for the Accelerator-Driven Subcritical (ADS) project in China. For the R&D of this kind of target concept, a dedicated Monte Carlo (MC) program named GMT was developed to perform the simulation study of the beam-target interaction. Owing to the complexities of the target geometry, the computational cost of the MC simulation of particle tracks is highly expensive. Thus, improvement of computational efficiency will be essential for the detailed MC simulation studies of the dense granular target. Here we present the special design of the GMT program and its high efficiency performance. In addition, the speedup potential of the GPU-accelerated spallation models is discussed.

CO oxidation reaction on Pt(111) studied by the dynamic Monte Carlo method including lateral interactions of adsorbates.

PubMed

Nagasaka, Masanari; Kondoh, Hiroshi; Nakai, Ikuyo; Ohta, Toshiaki

2007-01-28

The dynamics of adsorbate structures during CO oxidation on Pt(111) surfaces and its effects on the reaction were studied by the dynamic Monte Carlo method including lateral interactions of adsorbates. The lateral interaction energies between adsorbed species were calculated by the density functional theory method. Dynamic Monte Carlo simulations were performed for the oxidation reaction over a mesoscopic scale, where the experimentally determined activation energies of elementary paths were altered by the calculated lateral interaction energies. The simulated results reproduced the characteristics of the microscopic and mesoscopic scale adsorbate structures formed during the reaction, and revealed that the complicated reaction kinetics is comprehensively explained by a single reaction path affected by the surrounding adsorbates. We also propose from the simulations that weakly adsorbed CO molecules at domain boundaries promote the island-periphery specific reaction.

A Monte Carlo simulation study for the gamma-ray/neutron dual-particle imager using rotational modulation collimator (RMC).

PubMed

Kim, Hyun Suk; Choi, Hong Yeop; Lee, Gyemin; Ye, Sung-Joon; Smith, Martin B; Kim, Geehyun

2018-03-01

The aim of this work is to develop a gamma-ray/neutron dual-particle imager, based on rotational modulation collimators (RMCs) and pulse shape discrimination (PSD)-capable scintillators, for possible applications for radioactivity monitoring as well as nuclear security and safeguards. A Monte Carlo simulation study was performed to design an RMC system for the dual-particle imaging, and modulation patterns were obtained for gamma-ray and neutron sources in various configurations. We applied an image reconstruction algorithm utilizing the maximum-likelihood expectation-maximization method based on the analytical modeling of source-detector configurations, to the Monte Carlo simulation results. Both gamma-ray and neutron source distributions were reconstructed and evaluated in terms of signal-to-noise ratio, showing the viability of developing an RMC-based gamma-ray/neutron dual-particle imager using PSD-capable scintillators.

Study of the Transition Flow Regime using Monte Carlo Methods

NASA Technical Reports Server (NTRS)

Hassan, H. A.

1999-01-01

This NASA Cooperative Agreement presents a study of the Transition Flow Regime Using Monte Carlo Methods. The topics included in this final report are: 1) New Direct Simulation Monte Carlo (DSMC) procedures; 2) The DS3W and DS2A Programs; 3) Papers presented; 4) Miscellaneous Applications and Program Modifications; 5) Solution of Transitional Wake Flows at Mach 10; and 6) Turbulence Modeling of Shock-Dominated Fows with a k-Enstrophy Formulation.

Simulation of Satellite, Airborne and Terrestrial LiDAR with DART (I):Waveform Simulation with Quasi-Monte Carlo Ray Tracing

NASA Technical Reports Server (NTRS)

Gastellu-Etchegorry, Jean-Philippe; Yin, Tiangang; Lauret, Nicolas; Grau, Eloi; Rubio, Jeremy; Cook, Bruce D.; Morton, Douglas C.; Sun, Guoqing

2016-01-01

Light Detection And Ranging (LiDAR) provides unique data on the 3-D structure of atmosphere constituents and the Earth's surface. Simulating LiDAR returns for different laser technologies and Earth scenes is fundamental for evaluating and interpreting signal and noise in LiDAR data. Different types of models are capable of simulating LiDAR waveforms of Earth surfaces. Semi-empirical and geometric models can be imprecise because they rely on simplified simulations of Earth surfaces and light interaction mechanisms. On the other hand, Monte Carlo ray tracing (MCRT) models are potentially accurate but require long computational time. Here, we present a new LiDAR waveform simulation tool that is based on the introduction of a quasi-Monte Carlo ray tracing approach in the Discrete Anisotropic Radiative Transfer (DART) model. Two new approaches, the so-called "box method" and "Ray Carlo method", are implemented to provide robust and accurate simulations of LiDAR waveforms for any landscape, atmosphere and LiDAR sensor configuration (view direction, footprint size, pulse characteristics, etc.). The box method accelerates the selection of the scattering direction of a photon in the presence of scatterers with non-invertible phase function. The Ray Carlo method brings traditional ray-tracking into MCRT simulation, which makes computational time independent of LiDAR field of view (FOV) and reception solid angle. Both methods are fast enough for simulating multi-pulse acquisition. Sensitivity studies with various landscapes and atmosphere constituents are presented, and the simulated LiDAR signals compare favorably with their associated reflectance images and Laser Vegetation Imaging Sensor (LVIS) waveforms. The LiDAR module is fully integrated into DART, enabling more detailed simulations of LiDAR sensitivity to specific scene elements (e.g., atmospheric aerosols, leaf area, branches, or topography) and sensor configuration for airborne or satellite LiDAR sensors.

Multi-Subband Ensemble Monte Carlo simulations of scaled GAA MOSFETs

NASA Astrophysics Data System (ADS)

Donetti, L.; Sampedro, C.; Ruiz, F. G.; Godoy, A.; Gamiz, F.

2018-05-01

We developed a Multi-Subband Ensemble Monte Carlo simulator for non-planar devices, taking into account two-dimensional quantum confinement. It couples self-consistently the solution of the 3D Poisson equation, the 2D Schrödinger equation, and the 1D Boltzmann transport equation with the Ensemble Monte Carlo method. This simulator was employed to study MOS devices based on ultra-scaled Gate-All-Around Si nanowires with diameters in the range from 4 nm to 8 nm with gate length from 8 nm to 14 nm. We studied the output and transfer characteristics, interpreting the behavior in the sub-threshold region and in the ON state in terms of the spatial charge distribution and the mobility computed with the same simulator. We analyzed the results, highlighting the contribution of different valleys and subbands and the effect of the gate bias on the energy and velocity profiles. Finally the scaling behavior was studied, showing that only the devices with D = 4nm maintain a good control of the short channel effects down to the gate length of 8nm .

Grand canonical ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate.

PubMed Central

Resat, H; Mezei, M

1996-01-01

The grand canonical ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand canonical ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand ensemble simulations can be far more advantageous than the comparable canonical ensemble simulations. Images FIGURE 5 FIGURE 7 PMID:8873992

Evaluation of effective dose with chest digital tomosynthesis system using Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Kim, Dohyeon; Jo, Byungdu; Lee, Youngjin; Park, Su-Jin; Lee, Dong-Hoon; Kim, Hee-Joung

2015-03-01

Chest digital tomosynthesis (CDT) system has recently been introduced and studied. This system offers the potential to be a substantial improvement over conventional chest radiography for the lung nodule detection and reduces the radiation dose with limited angles. PC-based Monte Carlo program (PCXMC) simulation toolkit (STUK, Helsinki, Finland) is widely used to evaluate radiation dose in CDT system. However, this toolkit has two significant limits. Although PCXMC is not possible to describe a model for every individual patient and does not describe the accurate X-ray beam spectrum, Geant4 Application for Tomographic Emission (GATE) simulation describes the various size of phantom for individual patient and proper X-ray spectrum. However, few studies have been conducted to evaluate effective dose in CDT system with the Monte Carlo simulation toolkit using GATE. The purpose of this study was to evaluate effective dose in virtual infant chest phantom of posterior-anterior (PA) view in CDT system using GATE simulation. We obtained the effective dose at different tube angles by applying dose actor function in GATE simulation which was commonly used to obtain the medical radiation dosimetry. The results indicated that GATE simulation was useful to estimate distribution of absorbed dose. Consequently, we obtained the acceptable distribution of effective dose at each projection. These results indicated that GATE simulation can be alternative method of calculating effective dose in CDT applications.

Application of dynamic Monte Carlo technique in proton beam radiotherapy using Geant4 simulation toolkit

NASA Astrophysics Data System (ADS)

Guan, Fada

Monte Carlo method has been successfully applied in simulating the particles transport problems. Most of the Monte Carlo simulation tools are static and they can only be used to perform the static simulations for the problems with fixed physics and geometry settings. Proton therapy is a dynamic treatment technique in the clinical application. In this research, we developed a method to perform the dynamic Monte Carlo simulation of proton therapy using Geant4 simulation toolkit. A passive-scattering treatment nozzle equipped with a rotating range modulation wheel was modeled in this research. One important application of the Monte Carlo simulation is to predict the spatial dose distribution in the target geometry. For simplification, a mathematical model of a human body is usually used as the target, but only the average dose over the whole organ or tissue can be obtained rather than the accurate spatial dose distribution. In this research, we developed a method using MATLAB to convert the medical images of a patient from CT scanning into the patient voxel geometry. Hence, if the patient voxel geometry is used as the target in the Monte Carlo simulation, the accurate spatial dose distribution in the target can be obtained. A data analysis tool---root was used to score the simulation results during a Geant4 simulation and to analyze the data and plot results after simulation. Finally, we successfully obtained the accurate spatial dose distribution in part of a human body after treating a patient with prostate cancer using proton therapy.

A Fast Monte Carlo Simulation for the International Linear Collider Detector

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furse, D.; /Georgia Tech

2005-12-15

The following paper contains details concerning the motivation for, implementation and performance of a Java-based fast Monte Carlo simulation for a detector designed to be used in the International Linear Collider. This simulation, presently included in the SLAC ILC group's org.lcsim package, reads in standard model or SUSY events in STDHEP file format, stochastically simulates the blurring in physics measurements caused by intrinsic detector error, and writes out an LCIO format file containing a set of final particles statistically similar to those that would have found by a full Monte Carlo simulation. In addition to the reconstructed particles themselves, descriptionsmore » of the calorimeter hit clusters and tracks that these particles would have produced are also included in the LCIO output. These output files can then be put through various analysis codes in order to characterize the effectiveness of a hypothetical detector at extracting relevant physical information about an event. Such a tool is extremely useful in preliminary detector research and development, as full simulations are extremely cumbersome and taxing on processor resources; a fast, efficient Monte Carlo can facilitate and even make possible detector physics studies that would be very impractical with the full simulation by sacrificing what is in many cases inappropriate attention to detail for valuable gains in time required for results.« less

Depletion Calculations Based on Perturbations. Application to the Study of a Rep-Like Assembly at Beginning of Cycle with TRIPOLI-4®.

NASA Astrophysics Data System (ADS)

Dieudonne, Cyril; Dumonteil, Eric; Malvagi, Fausto; M'Backé Diop, Cheikh

2014-06-01

For several years, Monte Carlo burnup/depletion codes have appeared, which couple Monte Carlo codes to simulate the neutron transport to deterministic methods, which handle the medium depletion due to the neutron flux. Solving Boltzmann and Bateman equations in such a way allows to track fine 3-dimensional effects and to get rid of multi-group hypotheses done by deterministic solvers. The counterpart is the prohibitive calculation time due to the Monte Carlo solver called at each time step. In this paper we present a methodology to avoid the repetitive and time-expensive Monte Carlo simulations, and to replace them by perturbation calculations: indeed the different burnup steps may be seen as perturbations of the isotopic concentration of an initial Monte Carlo simulation. In a first time we will present this method, and provide details on the perturbative technique used, namely the correlated sampling. In a second time the implementation of this method in the TRIPOLI-4® code will be discussed, as well as the precise calculation scheme a meme to bring important speed-up of the depletion calculation. Finally, this technique will be used to calculate the depletion of a REP-like assembly, studied at beginning of its cycle. After having validated the method with a reference calculation we will show that it can speed-up by nearly an order of magnitude standard Monte-Carlo depletion codes.

Accurate Monte Carlo simulations for nozzle design, commissioning and quality assurance for a proton radiation therapy facility.

PubMed

Paganetti, H; Jiang, H; Lee, S Y; Kooy, H M

2004-07-01

Monte Carlo dosimetry calculations are essential methods in radiation therapy. To take full advantage of this tool, the beam delivery system has to be simulated in detail and the initial beam parameters have to be known accurately. The modeling of the beam delivery system itself opens various areas where Monte Carlo calculations prove extremely helpful, such as for design and commissioning of a therapy facility as well as for quality assurance verification. The gantry treatment nozzles at the Northeast Proton Therapy Center (NPTC) at Massachusetts General Hospital (MGH) were modeled in detail using the GEANT4.5.2 Monte Carlo code. For this purpose, various novel solutions for simulating irregular shaped objects in the beam path, like contoured scatterers, patient apertures or patient compensators, were found. The four-dimensional, in time and space, simulation of moving parts, such as the modulator wheel, was implemented. Further, the appropriate physics models and cross sections for proton therapy applications were defined. We present comparisons between measured data and simulations. These show that by modeling the treatment nozzle with millimeter accuracy, it is possible to reproduce measured dose distributions with an accuracy in range and modulation width, in the case of a spread-out Bragg peak (SOBP), of better than 1 mm. The excellent agreement demonstrates that the simulations can even be used to generate beam data for commissioning treatment planning systems. The Monte Carlo nozzle model was used to study mechanical optimization in terms of scattered radiation and secondary radiation in the design of the nozzles. We present simulations on the neutron background. Further, the Monte Carlo calculations supported commissioning efforts in understanding the sensitivity of beam characteristics and how these influence the dose delivered. We present the sensitivity of dose distributions in water with respect to various beam parameters and geometrical misalignments. This allows the definition of tolerances for quality assurance and the design of quality assurance procedures.

Monte Carlo Modeling of the Initial Radiation Emitted by a Nuclear Device in the National Capital Region

DTIC Science & Technology

2013-07-01

also simulated in the models. Data was derived from calculations using the three-dimensional Monte Carlo radiation transport code MCNP (Monte Carlo N...32  B.  MCNP PHYSICS OPTIONS ......................................................................................... 33  C.  HAZUS...input deck’) for the MCNP , Monte Carlo N-Particle, radiation transport code. MCNP is a general-purpose code designed to simulate neutron, photon

High-Precision Monte Carlo Simulation of the Ising Models on the Penrose Lattice and the Dual Penrose Lattice

NASA Astrophysics Data System (ADS)

Komura, Yukihiro; Okabe, Yutaka

2016-04-01

We study the Ising models on the Penrose lattice and the dual Penrose lattice by means of the high-precision Monte Carlo simulation. Simulating systems up to the total system size N = 20633239, we estimate the critical temperatures on those lattices with high accuracy. For high-speed calculation, we use the generalized method of the single-GPU-based computation for the Swendsen-Wang multi-cluster algorithm of Monte Carlo simulation. As a result, we estimate the critical temperature on the Penrose lattice as Tc/J = 2.39781 ± 0.00005 and that of the dual Penrose lattice as Tc*/J = 2.14987 ± 0.00005. Moreover, we definitely confirm the duality relation between the critical temperatures on the dual pair of quasilattices with a high degree of accuracy, sinh (2J/Tc)sinh (2J/Tc*) = 1.00000 ± 0.00004.

A novel algorithm for solving the true coincident counting issues in Monte Carlo simulations for radiation spectroscopy.

PubMed

Guan, Fada; Johns, Jesse M; Vasudevan, Latha; Zhang, Guoqing; Tang, Xiaobin; Poston, John W; Braby, Leslie A

2015-06-01

Coincident counts can be observed in experimental radiation spectroscopy. Accurate quantification of the radiation source requires the detection efficiency of the spectrometer, which is often experimentally determined. However, Monte Carlo analysis can be used to supplement experimental approaches to determine the detection efficiency a priori. The traditional Monte Carlo method overestimates the detection efficiency as a result of omitting coincident counts caused mainly by multiple cascade source particles. In this study, a novel "multi-primary coincident counting" algorithm was developed using the Geant4 Monte Carlo simulation toolkit. A high-purity Germanium detector for ⁶⁰Co gamma-ray spectroscopy problems was accurately modeled to validate the developed algorithm. The simulated pulse height spectrum agreed well qualitatively with the measured spectrum obtained using the high-purity Germanium detector. The developed algorithm can be extended to other applications, with a particular emphasis on challenging radiation fields, such as counting multiple types of coincident radiations released from nuclear fission or used nuclear fuel.

A study of microkinetic adjustments required to match shock wave experiments and Monte Carlo Direct Simulation for a wide Mach number range

NASA Technical Reports Server (NTRS)

Pham-Van-diep, Gerald C.; Muntz, E. Phillip; Erwin, Daniel A.

1990-01-01

Shock wave thickness predictions from Monte Carlo Direct Simulations, using differential scattering and the Maitland-Smith-Aziz interatomic potential, underpredict experiments as shock Mach numbers increase above about 4. Examination of several sources of data has indicated that at relatively high energies the repulsive portion of accepted potentials such as the Maitland-Smith-Aziz may be too steep. An Exponential-6 potential due to Ross, based on high energy molecular beam scattering data and shock velocity measurements in liquid argon, has been combined with the lower energy portion of the Maitland-Smith-Aziz potential. When this hybrid potential is used in Monte Carlo Direct Simulations, agreement with experiments is improved over the previous predictions using the pure Maitland-Smith-Aziz form.

Study on method to simulate light propagation on tissue with characteristics of radial-beam LED based on Monte-Carlo method.

PubMed

Song, Sangha; Elgezua, Inko; Kobayashi, Yo; Fujie, Masakatsu G

2013-01-01

In biomedical, Monte-carlo simulation is commonly used for simulation of light diffusion in tissue. But, most of previous studies did not consider a radial beam LED as light source. Therefore, we considered characteristics of a radial beam LED and applied them on MC simulation as light source. In this paper, we consider 3 characteristics of radial beam LED. The first is an initial launch area of photons. The second is an incident angle of a photon at an initial photon launching area. The third is the refraction effect according to contact area between LED and a turbid medium. For the verification of the MC simulation, we compared simulation and experimental results. The average of the correlation coefficient between simulation and experimental results is 0.9954. Through this study, we show an effective method to simulate light diffusion on tissue with characteristics for radial beam LED based on MC simulation.

Conserved directed percolation: exact quasistationary distribution of small systems and Monte Carlo simulations

NASA Astrophysics Data System (ADS)

César Mansur Filho, Júlio; Dickman, Ronald

2011-05-01

We study symmetric sleepy random walkers, a model exhibiting an absorbing-state phase transition in the conserved directed percolation (CDP) universality class. Unlike most examples of this class studied previously, this model possesses a continuously variable control parameter, facilitating analysis of critical properties. We study the model using two complementary approaches: analysis of the numerically exact quasistationary (QS) probability distribution on rings of up to 22 sites, and Monte Carlo simulation of systems of up to 32 000 sites. The resulting estimates for critical exponents β, \\beta /\

Monte-Carlo background simulations of present and future detectors in x-ray astronomy

NASA Astrophysics Data System (ADS)

Tenzer, C.; Kendziorra, E.; Santangelo, A.

2008-07-01

Reaching a low-level and well understood internal instrumental background is crucial for the scientific performance of an X-ray detector and, therefore, a main objective of the instrument designers. Monte-Carlo simulations of the physics processes and interactions taking place in a space-based X-ray detector as a result of its orbital environment can be applied to explain the measured background of existing missions. They are thus an excellent tool to predict and optimize the background of future observatories. Weak points of a design and the main sources of the background can be identified and methods to reduce them can be implemented and studied within the simulations. Using the Geant4 Monte-Carlo toolkit, we have created a simulation environment for space-based detectors and we present results of such background simulations for XMM-Newton's EPIC pn-CCD camera. The environment is also currently used to estimate and optimize the background of the future instruments Simbol-X and eRosita.

Monte Carlo method for photon heating using temperature-dependent optical properties.

PubMed

Slade, Adam Broadbent; Aguilar, Guillermo

2015-02-01

The Monte Carlo method for photon transport is often used to predict the volumetric heating that an optical source will induce inside a tissue or material. This method relies on constant (with respect to temperature) optical properties, specifically the coefficients of scattering and absorption. In reality, optical coefficients are typically temperature-dependent, leading to error in simulation results. The purpose of this study is to develop a method that can incorporate variable properties and accurately simulate systems where the temperature will greatly vary, such as in the case of laser-thawing of frozen tissues. A numerical simulation was developed that utilizes the Monte Carlo method for photon transport to simulate the thermal response of a system that allows temperature-dependent optical and thermal properties. This was done by combining traditional Monte Carlo photon transport with a heat transfer simulation to provide a feedback loop that selects local properties based on current temperatures, for each moment in time. Additionally, photon steps are segmented to accurately obtain path lengths within a homogenous (but not isothermal) material. Validation of the simulation was done using comparisons to established Monte Carlo simulations using constant properties, and a comparison to the Beer-Lambert law for temperature-variable properties. The simulation is able to accurately predict the thermal response of a system whose properties can vary with temperature. The difference in results between variable-property and constant property methods for the representative system of laser-heated silicon can become larger than 100K. This simulation will return more accurate results of optical irradiation absorption in a material which undergoes a large change in temperature. This increased accuracy in simulated results leads to better thermal predictions in living tissues and can provide enhanced planning and improved experimental and procedural outcomes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Modulated phases in a three-dimensional Maier-Saupe model with competing interactions

NASA Astrophysics Data System (ADS)

Bienzobaz, P. F.; Xu, Na; Sandvik, Anders W.

2017-07-01

This work is dedicated to the study of the discrete version of the Maier-Saupe model in the presence of competing interactions. The competition between interactions favoring different orientational ordering produces a rich phase diagram including modulated phases. Using a mean-field approach and Monte Carlo simulations, we show that the proposed model exhibits isotropic and nematic phases and also a series of modulated phases that meet at a multicritical point, a Lifshitz point. Though the Monte Carlo and mean-field phase diagrams show some quantitative disagreements, the Monte Carlo simulations corroborate the general behavior found within the mean-field approximation.

Contact radiotherapy using a 50 kV X-ray system: Evaluation of relative dose distribution with the Monte Carlo code PENELOPE and comparison with measurements

NASA Astrophysics Data System (ADS)

Croce, Olivier; Hachem, Sabet; Franchisseur, Eric; Marcié, Serge; Gérard, Jean-Pierre; Bordy, Jean-Marc

2012-06-01

This paper presents a dosimetric study concerning the system named "Papillon 50" used in the department of radiotherapy of the Centre Antoine-Lacassagne, Nice, France. The machine provides a 50 kVp X-ray beam, currently used to treat rectal cancers. The system can be mounted with various applicators of different diameters or shapes. These applicators can be fixed over the main rod tube of the unit in order to deliver the prescribed absorbed dose into the tumor with an optimal distribution. We have analyzed depth dose curves and dose profiles for the naked tube and for a set of three applicators. Dose measurements were made with an ionization chamber (PTW type 23342) and Gafchromic films (EBT2). We have also compared the measurements with simulations performed using the Monte Carlo code PENELOPE. Simulations were performed with a detailed geometrical description of the experimental setup and with enough statistics. Results of simulations are made in accordance with experimental measurements and provide an accurate evaluation of the dose delivered. The depths of the 50% isodose in water for the various applicators are 4.0, 6.0, 6.6 and 7.1 mm. The Monte Carlo PENELOPE simulations are in accordance with the measurements for a 50 kV X-ray system. Simulations are able to confirm the measurements provided by Gafchromic films or ionization chambers. Results also demonstrate that Monte Carlo simulations could be helpful to validate the future applicators designed for other localizations such as breast or skin cancers. Furthermore, Monte Carlo simulations could be a reliable alternative for a rapid evaluation of the dose delivered by such a system that uses multiple designs of applicators.

Direct simulation Monte Carlo method for the Uehling-Uhlenbeck-Boltzmann equation.

PubMed

Garcia, Alejandro L; Wagner, Wolfgang

2003-11-01

In this paper we describe a direct simulation Monte Carlo algorithm for the Uehling-Uhlenbeck-Boltzmann equation in terms of Markov processes. This provides a unifying framework for both the classical Boltzmann case as well as the Fermi-Dirac and Bose-Einstein cases. We establish the foundation of the algorithm by demonstrating its link to the kinetic equation. By numerical experiments we study its sensitivity to the number of simulation particles and to the discretization of the velocity space, when approximating the steady-state distribution.

OWL: A scalable Monte Carlo simulation suite for finite-temperature study of materials

NASA Astrophysics Data System (ADS)

Li, Ying Wai; Yuk, Simuck F.; Cooper, Valentino R.; Eisenbach, Markus; Odbadrakh, Khorgolkhuu

The OWL suite is a simulation package for performing large-scale Monte Carlo simulations. Its object-oriented, modular design enables it to interface with various external packages for energy evaluations. It is therefore applicable to study the finite-temperature properties for a wide range of systems: from simple classical spin models to materials where the energy is evaluated by ab initio methods. This scheme not only allows for the study of thermodynamic properties based on first-principles statistical mechanics, it also provides a means for massive, multi-level parallelism to fully exploit the capacity of modern heterogeneous computer architectures. We will demonstrate how improved strong and weak scaling is achieved by employing novel, parallel and scalable Monte Carlo algorithms, as well as the applications of OWL to a few selected frontier materials research problems. This research was supported by the Office of Science of the Department of Energy under contract DE-AC05-00OR22725.

OBJECT KINETIC MONTE CARLO SIMULATIONS OF CASCADE ANNEALING IN TUNGSTEN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2014-03-31

The objective of this work is to study the annealing of primary cascade damage created by primary knock-on atoms (PKAs) of various energies, at various temperatures in bulk tungsten using the object kinetic Monte Carlo (OKMC) method.

Mercedes-Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Urbic, T.; Holovko, M. F.

2011-10-01

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied.

Mercedes–Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

PubMed Central

Urbic, T.; Holovko, M. F.

2011-01-01

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes–Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied. PMID:21992334

Using Static Percentiles of AE9/AP9 to Approximate Dynamic Monte Carlo Runs for Radiation Analysis of Spiral Transfer Orbits

NASA Astrophysics Data System (ADS)

Kwan, Betty P.; O'Brien, T. Paul

2015-06-01

The Aerospace Corporation performed a study to determine whether static percentiles of AE9/AP9 can be used to approximate dynamic Monte Carlo runs for radiation analysis of spiral transfer orbits. Solar panel degradation is a major concern for solar-electric propulsion because solar-electric propulsion depends on the power output of the solar panel. Different spiral trajectories have different radiation environments that could lead to solar panel degradation. Because the spiral transfer orbits only last weeks to months, an average environment does not adequately address the possible transient enhancements of the radiation environment that must be accounted for in optimizing the transfer orbit trajectory. Therefore, to optimize the trajectory, an ensemble of Monte Carlo simulations of AE9/AP9 would normally be run for every spiral trajectory to determine the 95th percentile radiation environment. To avoid performing lengthy Monte Carlo dynamic simulations for every candidate spiral trajectory in the optimization, we found a static percentile that would be an accurate representation of the full Monte Carlo simulation for a representative set of spiral trajectories. For 3 LEO to GEO and 1 LEO to MEO trajectories, a static 90th percentile AP9 is a good approximation of the 95th percentile fluence with dynamics for 4-10 MeV protons, and a static 80th percentile AE9 is a good approximation of the 95th percentile fluence with dynamics for 0.5-2 MeV electrons. While the specific percentiles chosen cannot necessarily be used in general for other orbit trade studies, the concept of determining a static percentile as a quick approximation to a full Monte Carlo ensemble of simulations can likely be applied to other orbit trade studies. We expect the static percentile to depend on the region of space traversed, the mission duration, and the radiation effect considered.

Monte Carlo simulation of MOSFET dosimeter for electron backscatter using the GEANT4 code.

PubMed

Chow, James C L; Leung, Michael K K

2008-06-01

The aim of this study is to investigate the influence of the body of the metal-oxide-semiconductor field effect transistor (MOSFET) dosimeter in measuring the electron backscatter from lead. The electron backscatter factor (EBF), which is defined as the ratio of dose at the tissue-lead interface to the dose at the same point without the presence of backscatter, was calculated by the Monte Carlo simulation using the GEANT4 code. Electron beams with energies of 4, 6, 9, and 12 MeV were used in the simulation. It was found that in the presence of the MOSFET body, the EBFs were underestimated by about 2%-0.9% for electron beam energies of 4-12 MeV, respectively. The trend of the decrease of EBF with an increase of electron energy can be explained by the small MOSFET dosimeter, mainly made of epoxy and silicon, not only attenuated the electron fluence of the electron beam from upstream, but also the electron backscatter generated by the lead underneath the dosimeter. However, this variation of the EBF underestimation is within the same order of the statistical uncertainties as the Monte Carlo simulations, which ranged from 1.3% to 0.8% for the electron energies of 4-12 MeV, due to the small dosimetric volume. Such small EBF deviation is therefore insignificant when the uncertainty of the Monte Carlo simulation is taken into account. Corresponding measurements were carried out and uncertainties compared to Monte Carlo results were within +/- 2%. Spectra of energy deposited by the backscattered electrons in dosimetric volumes with and without the lead and MOSFET were determined by Monte Carlo simulations. It was found that in both cases, when the MOSFET body is either present or absent in the simulation, deviations of electron energy spectra with and without the lead decrease with an increase of the electron beam energy. Moreover, the softer spectrum of the backscattered electron when lead is present can result in a reduction of the MOSFET response due to stronger recombination in the SiO2 gate. It is concluded that the MOSFET dosimeter performed well for measuring the electron backscatter from lead using electron beams. The uncertainty of EBF determined by comparing the results of Monte Carlo simulations and measurements is well within the accuracy of the MOSFET dosimeter (< +/- 4.2%) provided by the manufacturer.

Can the prevalence of high blood drug concentrations in a population be estimated by analysing oral fluid? A study of tetrahydrocannabinol and amphetamine.

PubMed

Gjerde, Hallvard; Verstraete, Alain

2010-02-25

To study several methods for estimating the prevalence of high blood concentrations of tetrahydrocannabinol and amphetamine in a population of drug users by analysing oral fluid (saliva). Five methods were compared, including simple calculation procedures dividing the drug concentrations in oral fluid by average or median oral fluid/blood (OF/B) drug concentration ratios or linear regression coefficients, and more complex Monte Carlo simulations. Populations of 311 cannabis users and 197 amphetamine users from the Rosita-2 Project were studied. The results of a feasibility study suggested that the Monte Carlo simulations might give better accuracies than simple calculations if good data on OF/B ratios is available. If using only 20 randomly selected OF/B ratios, a Monte Carlo simulation gave the best accuracy but not the best precision. Dividing by the OF/B regression coefficient gave acceptable accuracy and precision, and was therefore the best method. None of the methods gave acceptable accuracy if the prevalence of high blood drug concentrations was less than 15%. Dividing the drug concentration in oral fluid by the OF/B regression coefficient gave an acceptable estimation of high blood drug concentrations in a population, and may therefore give valuable additional information on possible drug impairment, e.g. in roadside surveys of drugs and driving. If good data on the distribution of OF/B ratios are available, a Monte Carlo simulation may give better accuracy. 2009 Elsevier Ireland Ltd. All rights reserved.

Testing trivializing maps in the Hybrid Monte Carlo algorithm

PubMed Central

Engel, Georg P.; Schaefer, Stefan

2011-01-01

We test a recent proposal to use approximate trivializing maps in a field theory to speed up Hybrid Monte Carlo simulations. Simulating the CPN−1 model, we find a small improvement with the leading order transformation, which is however compensated by the additional computational overhead. The scaling of the algorithm towards the continuum is not changed. In particular, the effect of the topological modes on the autocorrelation times is studied. PMID:21969733

Theoretical Studies of High Field, High Energy Transport in Gallium Arsenide, Silicon and Heterostructures,

DTIC Science & Technology

1983-01-01

Springfield Ave. Urbana. IL 61801 11. CONTROLLING OFFICE NAME AND ADDRESS 12. REPORT DATE January 1983 13. NUMBER OF PAGES 163 14. MONITORING AGENCY NAME...AOORESS(II different from Controlling Office) IS. SECURITY CLASS. (of this report) IUnclassified ISa. DECLASSIFICATION OOWNGRADING 16. OIST IUTIO...understood and quantitatively calculated by the same approach: A Monte Carlo simulation inclu g a pseudopotential band structure. The Monte Carlo simulation

Role of Boundary Conditions in Monte Carlo Simulation of MEMS Devices

NASA Technical Reports Server (NTRS)

Nance, Robert P.; Hash, David B.; Hassan, H. A.

1997-01-01

A study is made of the issues surrounding prediction of microchannel flows using the direct simulation Monte Carlo method. This investigation includes the introduction and use of new inflow and outflow boundary conditions suitable for subsonic flows. A series of test simulations for a moderate-size microchannel indicates that a high degree of grid under-resolution in the streamwise direction may be tolerated without loss of accuracy. In addition, the results demonstrate the importance of physically correct boundary conditions, as well as possibilities for reducing the time associated with the transient phase of a simulation. These results imply that simulations of longer ducts may be more feasible than previously envisioned.

Constraining physical parameters of ultra-fast outflows in PDS 456 with Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Hagino, K.; Odaka, H.; Done, C.; Gandhi, P.; Takahashi, T.

2014-07-01

Deep absorption lines with extremely high velocity of ˜0.3c observed in PDS 456 spectra strongly indicate the existence of ultra-fast outflows (UFOs). However, the launching and acceleration mechanisms of UFOs are still uncertain. One possible way to solve this is to constrain physical parameters as a function of distance from the source. In order to study the spatial dependence of parameters, it is essential to adopt 3-dimensional Monte Carlo simulations that treat radiation transfer in arbitrary geometry. We have developed a new simulation code of X-ray radiation reprocessed in AGN outflow. Our code implements radiative transfer in 3-dimensional biconical disk wind geometry, based on Monte Carlo simulation framework called MONACO (Watanabe et al. 2006, Odaka et al. 2011). Our simulations reproduce FeXXV and FeXXVI absorption features seen in the spectra. Also, broad Fe emission lines, which reflects the geometry and viewing angle, is successfully reproduced. By comparing the simulated spectra with Suzaku data, we obtained constraints on physical parameters. We discuss launching and acceleration mechanisms of UFOs in PDS 456 based on our analysis.

On the origin of the visible light responsible for proton dose measurement using plastic optical fibers

NASA Astrophysics Data System (ADS)

Darafsheh, Arash; Taleei, Reza; Kassaee, Alireza; Finlay, Jarod C.

2017-03-01

We experimentally and by means of Monte Carlo simulations investigated the origin of the visible signal responsible for proton therapy dose measurement using bare plastic optical fibers. Experimentally, the fiber optic probe, embedded in tissue-mimicking plastics, was irradiated with a proton beam produced by a proton therapy cyclotron and the luminescence spectroscopy was performed by a CCD-coupled spectrograph to analyze the emission spectrum of the fiber tip. Monte Carlo simulations were performed using FLUKA Monte Carlo code to stochastically simulate radiation transport, ionizing radiation dose deposition, and optical emission of Čerenkov radiation. The spectroscopic study of proton-irradiated plastic fibers showed a continuous spectrum with shape different from that of Čerenkov radiation. The Monte Carlo simulations confirmed that the amount of the generated Čerenkov light does not follow the radiation absorbed dose in a medium. Our results show that the origin of the optical signal responsible for the proton dose measurement using bare optical fibers is not Čerenkov radiation. Our results point toward a connection between the scintillation of the plastic material of the fiber and the origin of the signal responsible for dose measurement.

Determination of output factor for 6 MV small photon beam: comparison between Monte Carlo simulation technique and microDiamond detector

NASA Astrophysics Data System (ADS)

Krongkietlearts, K.; Tangboonduangjit, P.; Paisangittisakul, N.

2016-03-01

In order to improve the life's quality for a cancer patient, the radiation techniques are constantly evolving. Especially, the two modern techniques which are intensity modulated radiation therapy (IMRT) and volumetric modulated arc therapy (VMAT) are quite promising. They comprise of many small beam sizes (beamlets) with various intensities to achieve the intended radiation dose to the tumor and minimal dose to the nearby normal tissue. The study investigates whether the microDiamond detector (PTW manufacturer), a synthetic single crystal diamond detector, is suitable for small field output factor measurement. The results were compared with those measured by the stereotactic field detector (SFD) and the Monte Carlo simulation (EGSnrc/BEAMnrc/DOSXYZ). The calibration of Monte Carlo simulation was done using the percentage depth dose and dose profile measured by the photon field detector (PFD) of the 10×10 cm2 field size with 100 cm SSD. Comparison of the values obtained from the calculations and measurements are consistent, no more than 1% difference. The output factors obtained from the microDiamond detector have been compared with those of SFD and Monte Carlo simulation, the results demonstrate the percentage difference of less than 2%.

Experimental validation of a Monte Carlo proton therapy nozzle model incorporating magnetically steered protons.

PubMed

Peterson, S W; Polf, J; Bues, M; Ciangaru, G; Archambault, L; Beddar, S; Smith, A

2009-05-21

The purpose of this study is to validate the accuracy of a Monte Carlo calculation model of a proton magnetic beam scanning delivery nozzle developed using the Geant4 toolkit. The Monte Carlo model was used to produce depth dose and lateral profiles, which were compared to data measured in the clinical scanning treatment nozzle at several energies. Comparisons were also made between measured and simulated off-axis profiles to test the accuracy of the model's magnetic steering. Comparison of the 80% distal dose fall-off values for the measured and simulated depth dose profiles agreed to within 1 mm for the beam energies evaluated. Agreement of the full width at half maximum values for the measured and simulated lateral fluence profiles was within 1.3 mm for all energies. The position of measured and simulated spot positions for the magnetically steered beams agreed to within 0.7 mm of each other. Based on these results, we found that the Geant4 Monte Carlo model of the beam scanning nozzle has the ability to accurately predict depth dose profiles, lateral profiles perpendicular to the beam axis and magnetic steering of a proton beam during beam scanning proton therapy.

Estimation of whole-body radiation exposure from brachytherapy for oral cancer using a Monte Carlo simulation.

PubMed

Ozaki, Y; Watanabe, H; Kaida, A; Miura, M; Nakagawa, K; Toda, K; Yoshimura, R; Sumi, Y; Kurabayashi, T

2017-07-01

Early stage oral cancer can be cured with oral brachytherapy, but whole-body radiation exposure status has not been previously studied. Recently, the International Commission on Radiological Protection Committee (ICRP) recommended the use of ICRP phantoms to estimate radiation exposure from external and internal radiation sources. In this study, we used a Monte Carlo simulation with ICRP phantoms to estimate whole-body exposure from oral brachytherapy. We used a Particle and Heavy Ion Transport code System (PHITS) to model oral brachytherapy with 192Ir hairpins and 198Au grains and to perform a Monte Carlo simulation on the ICRP adult reference computational phantoms. To confirm the simulations, we also computed local dose distributions from these small sources, and compared them with the results from Oncentra manual Low Dose Rate Treatment Planning (mLDR) software which is used in day-to-day clinical practice. We successfully obtained data on absorbed dose for each organ in males and females. Sex-averaged equivalent doses were 0.547 and 0.710 Sv with 192Ir hairpins and 198Au grains, respectively. Simulation with PHITS was reliable when compared with an alternative computational technique using mLDR software. We concluded that the absorbed dose for each organ and whole-body exposure from oral brachytherapy can be estimated with Monte Carlo simulation using PHITS on ICRP reference phantoms. Effective doses for patients with oral cancer were obtained. © The Author 2017. Published by Oxford University Press on behalf of The Japan Radiation Research Society and Japanese Society for Radiation Oncology.

Static and dynamic behavior of a Si/Si0.8Ge0.2/Si heterojunction bipolar transistor using Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Galdin, Sylvie; Dollfus, Philippe; Hesto, Patrice

1994-03-01

A theoretical study of a Si/Si1-xGex/Si heterojunction bipolar transistor using Monte Carlo simulations is reported. The geometry and composition of the emitter-base junction are optimized using one-dimensional simulations with a view to improving electron transport in the base. It is proposed to introduce a thin Si-P spacer layer, between the Si-N emitter and the SiGe-P base, which allows launching hot electrons into the base despite the lack of natural conduction-band discontinuity between Si and strain SiGe. The high-frequency behavior of the complete transistor is then studied using 2D modeling. A method of microwave analysis using small signal Monte Carlo simulations that consists of expanding the terminal currents in Fourier series is presented. A cutoff frequency fT of 68 GHz has been extracted. Finally, the occurrence of a parasitic electron barrier at the collector-base junction is responsible for the fT fall-off at high collector current density. This parasitic barrier is lowered through the influence of the collector potential.

Multivariate stochastic simulation with subjective multivariate normal distributions

Treesearch

P. J. Ince; J. Buongiorno

1991-01-01

In many applications of Monte Carlo simulation in forestry or forest products, it may be known that some variables are correlated. However, for simplicity, in most simulations it has been assumed that random variables are independently distributed. This report describes an alternative Monte Carlo simulation technique for subjectively assesed multivariate normal...

Computer simulation studies of the growth of strained layers by molecular-beam epitaxy

NASA Astrophysics Data System (ADS)

Faux, D. A.; Gaynor, G.; Carson, C. L.; Hall, C. K.; Bernholc, J.

1990-08-01

Two new types of discrete-space Monte Carlo computer simulation are presented for the modeling of the early stages of strained-layer growth by molecular-beam epitaxy. The simulations are more economical on computer resources than continuous-space Monte Carlo or molecular dynamics. Each model is applied to the study of growth onto a substrate in two dimensions with use of Lennard-Jones interatomic potentials. Up to seven layers are deposited for a variety of lattice mismatches, temperatures, and growth rates. Both simulations give similar results. At small lattice mismatches (<~4%) the growth is in registry with the substrate, while at high mismatches (>~6%) the growth is incommensurate with the substrate. At intermediate mismatches, a transition from registered to incommensurate growth is observed which commences at the top of the crystal and propagates down to the first layer. Faster growth rates are seen to inhibit this transition. The growth mode is van der Merwe (layer-by-layer) at 2% lattice mismatch, but at larger mismatches Volmer-Weber (island) growth is preferred. The Monte Carlo simulations are assessed in the light of these results and the ease at which they can be extended to three dimensions and to more sophisticated potentials is discussed.

Gray: a ray tracing-based Monte Carlo simulator for PET

NASA Astrophysics Data System (ADS)

Freese, David L.; Olcott, Peter D.; Buss, Samuel R.; Levin, Craig S.

2018-05-01

Monte Carlo simulation software plays a critical role in PET system design. Performing complex, repeated Monte Carlo simulations can be computationally prohibitive, as even a single simulation can require a large amount of time and a computing cluster to complete. Here we introduce Gray, a Monte Carlo simulation software for PET systems. Gray exploits ray tracing methods used in the computer graphics community to greatly accelerate simulations of PET systems with complex geometries. We demonstrate the implementation of models for positron range, annihilation acolinearity, photoelectric absorption, Compton scatter, and Rayleigh scatter. For validation, we simulate the GATE PET benchmark, and compare energy, distribution of hits, coincidences, and run time. We show a speedup using Gray, compared to GATE for the same simulation, while demonstrating nearly identical results. We additionally simulate the Siemens Biograph mCT system with both the NEMA NU-2 scatter phantom and sensitivity phantom. We estimate the total sensitivity within % when accounting for differences in peak NECR. We also estimate the peak NECR to be kcps, or within % of published experimental data. The activity concentration of the peak is also estimated within 1.3%.

Characterizing a proton beam scanning system for Monte Carlo dose calculation in patients

NASA Astrophysics Data System (ADS)

Grassberger, C.; Lomax, Anthony; Paganetti, H.

2015-01-01

The presented work has two goals. First, to demonstrate the feasibility of accurately characterizing a proton radiation field at treatment head exit for Monte Carlo dose calculation of active scanning patient treatments. Second, to show that this characterization can be done based on measured depth dose curves and spot size alone, without consideration of the exact treatment head delivery system. This is demonstrated through calibration of a Monte Carlo code to the specific beam lines of two institutions, Massachusetts General Hospital (MGH) and Paul Scherrer Institute (PSI). Comparison of simulations modeling the full treatment head at MGH to ones employing a parameterized phase space of protons at treatment head exit reveals the adequacy of the method for patient simulations. The secondary particle production in the treatment head is typically below 0.2% of primary fluence, except for low-energy electrons (<0.6 MeV for 230 MeV protons), whose contribution to skin dose is negligible. However, there is significant difference between the two methods in the low-dose penumbra, making full treatment head simulations necessary to study out-of-field effects such as secondary cancer induction. To calibrate the Monte Carlo code to measurements in a water phantom, we use an analytical Bragg peak model to extract the range-dependent energy spread at the two institutions, as this quantity is usually not available through measurements. Comparison of the measured with the simulated depth dose curves demonstrates agreement within 0.5 mm over the entire energy range. Subsequently, we simulate three patient treatments with varying anatomical complexity (liver, head and neck and lung) to give an example how this approach can be employed to investigate site-specific discrepancies between treatment planning system and Monte Carlo simulations.

Characterizing a Proton Beam Scanning System for Monte Carlo Dose Calculation in Patients

PubMed Central

Grassberger, C; Lomax, Tony; Paganetti, H

2015-01-01

The presented work has two goals. First, to demonstrate the feasibility of accurately characterizing a proton radiation field at treatment head exit for Monte Carlo dose calculation of active scanning patient treatments. Second, to show that this characterization can be done based on measured depth dose curves and spot size alone, without consideration of the exact treatment head delivery system. This is demonstrated through calibration of a Monte Carlo code to the specific beam lines of two institutions, Massachusetts General Hospital (MGH) and Paul Scherrer Institute (PSI). Comparison of simulations modeling the full treatment head at MGH to ones employing a parameterized phase space of protons at treatment head exit reveals the adequacy of the method for patient simulations. The secondary particle production in the treatment head is typically below 0.2% of primary fluence, except for low–energy electrons (<0.6MeV for 230MeV protons), whose contribution to skin dose is negligible. However, there is significant difference between the two methods in the low-dose penumbra, making full treatment head simulations necessary to study out-of field effects such as secondary cancer induction. To calibrate the Monte Carlo code to measurements in a water phantom, we use an analytical Bragg peak model to extract the range-dependent energy spread at the two institutions, as this quantity is usually not available through measurements. Comparison of the measured with the simulated depth dose curves demonstrates agreement within 0.5mm over the entire energy range. Subsequently, we simulate three patient treatments with varying anatomical complexity (liver, head and neck and lung) to give an example how this approach can be employed to investigate site-specific discrepancies between treatment planning system and Monte Carlo simulations. PMID:25549079

Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations

NASA Technical Reports Server (NTRS)

Jiang, Zhang; Smelyanskiy, Vadim N.; Boixo, Sergio; Isakov, Sergei V.; Neven, Hartmut; Mazzola, Guglielmo; Troyer, Matthias

2015-01-01

Recent numerical result (arXiv:1512.02206) from Google suggested that the D-Wave quantum annealer may have an asymptotic speed-up than simulated annealing, however, the asymptotic advantage disappears when it is compared to quantum Monte Carlo (a classical algorithm despite its name). We show analytically that the asymptotic scaling of quantum tunneling is exactly the same as the escape rate in quantum Monte Carlo for a class of problems. Thus, the Google result might be explained in our framework. We also found that the transition state in quantum Monte Carlo corresponds to the instanton solution in quantum tunneling problems, which is observed in numerical simulations.

Monte Carlo simulation of expert judgments on human errors in chemical analysis--a case study of ICP-MS.

PubMed

Kuselman, Ilya; Pennecchi, Francesca; Epstein, Malka; Fajgelj, Ales; Ellison, Stephen L R

2014-12-01

Monte Carlo simulation of expert judgments on human errors in a chemical analysis was used for determination of distributions of the error quantification scores (scores of likelihood and severity, and scores of effectiveness of a laboratory quality system in prevention of the errors). The simulation was based on modeling of an expert behavior: confident, reasonably doubting and irresolute expert judgments were taken into account by means of different probability mass functions (pmfs). As a case study, 36 scenarios of human errors which may occur in elemental analysis of geological samples by ICP-MS were examined. Characteristics of the score distributions for three pmfs of an expert behavior were compared. Variability of the scores, as standard deviation of the simulated score values from the distribution mean, was used for assessment of the score robustness. A range of the score values, calculated directly from elicited data and simulated by a Monte Carlo method for different pmfs, was also discussed from the robustness point of view. It was shown that robustness of the scores, obtained in the case study, can be assessed as satisfactory for the quality risk management and improvement of a laboratory quality system against human errors. Copyright © 2014 Elsevier B.V. All rights reserved.

The use of Monte Carlo simulations for accurate dose determination with thermoluminescence dosemeters in radiation therapy beams.

PubMed

Mobit, P

2002-01-01

The energy responses of LiF-TLDs irradiated in megavoltage electron and photon beams have been determined experimentally by many investigators over the past 35 years but the results vary considerably. General cavity theory has been used to model some of the experimental findings but the predictions of these cavity theories differ from each other and from measurements by more than 13%. Recently, two groups or investigators using Monte Carlo simulations and careful experimental techniques showed that the energy response of 1 mm or 2 mm thick LiF-TLD irradiated by megavoltage photon and electron beams is not more than 5% less than unity for low-Z phantom materials like water or Perspex. However, when the depth of irradiation is significantly different from dmax and the TLD size is more than 5 mm, then the energy response is up to 12% less than unity for incident electron beams. Monte Carlo simulations of some of the experiments reported in the literature showed that some of the contradictory experimental results are reproducible with Monte Carlo simulations. Monte Carlo simulations show that the energy response of LiF-TLDs depends on the size of detector used in electron beams, the depth of irradiation and the incident electron energy. Other differences can be attributed to absolute dose determination and precision of the TL technique. Monte Carlo simulations have also been used to evaluate some of the published general cavity theories. The results show that some of the parameters used to evaluate Burlin's general cavity theory are wrong by factor of 3. Despite this, the estimation of the energy response for most clinical situations using Burlin's cavity equation agrees with Monte Carlo simulations within 1%.

A Monte-Carlo maplet for the study of the optical properties of biological tissues

NASA Astrophysics Data System (ADS)

Yip, Man Ho; Carvalho, M. J.

2007-12-01

Monte-Carlo simulations are commonly used to study complex physical processes in various fields of physics. In this paper we present a Maple program intended for Monte-Carlo simulations of photon transport in biological tissues. The program has been designed so that the input data and output display can be handled by a maplet (an easy and user-friendly graphical interface), named the MonteCarloMaplet. A thorough explanation of the programming steps and how to use the maplet is given. Results obtained with the Maple program are compared with corresponding results available in the literature. Program summaryProgram title:MonteCarloMaplet Catalogue identifier:ADZU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.:3251 No. of bytes in distributed program, including test data, etc.:296 465 Distribution format: tar.gz Programming language:Maple 10 Computer: Acer Aspire 5610 (any running Maple 10) Operating system: Windows XP professional (any running Maple 10) Classification: 3.1, 5 Nature of problem: Simulate the transport of radiation in biological tissues. Solution method: The Maple program follows the steps of the C program of L. Wang et al. [L. Wang, S.L. Jacques, L. Zheng, Computer Methods and Programs in Biomedicine 47 (1995) 131-146]; The Maple library routine for random number generation is used [Maple 10 User Manual c Maplesoft, a division of Waterloo Maple Inc., 2005]. Restrictions: Running time increases rapidly with the number of photons used in the simulation. Unusual features: A maplet (graphical user interface) has been programmed for data input and output. Note that the Monte-Carlo simulation was programmed with Maple 10. If attempting to run the simulation with an earlier version of Maple, appropriate modifications (regarding typesetting fonts) are required and once effected the worksheet runs without problem. However some of the windows of the maplet may still appear distorted. Running time: Depends essentially on the number of photons used in the simulation. Elapsed times for particular runs are reported in the main text.

Adjoint acceleration of Monte Carlo simulations using TORT/MCNP coupling approach: a case study on the shielding improvement for the cyclotron room of the Buddhist Tzu Chi General Hospital.

PubMed

Sheu, R J; Sheu, R D; Jiang, S H; Kao, C H

2005-01-01

Full-scale Monte Carlo simulations of the cyclotron room of the Buddhist Tzu Chi General Hospital were carried out to improve the original inadequate maze design. Variance reduction techniques are indispensable in this study to facilitate the simulations for testing a variety of configurations of shielding modification. The TORT/MCNP manual coupling approach based on the Consistent Adjoint Driven Importance Sampling (CADIS) methodology has been used throughout this study. The CADIS utilises the source and transport biasing in a consistent manner. With this method, the computational efficiency was increased significantly by more than two orders of magnitude and the statistical convergence was also improved compared to the unbiased Monte Carlo run. This paper describes the shielding problem encountered, the procedure for coupling the TORT and MCNP codes to accelerate the calculations and the calculation results for the original and improved shielding designs. In order to verify the calculation results and seek additional accelerations, sensitivity studies on the space-dependent and energy-dependent parameters were also conducted.

Gutzwiller Monte Carlo approach for a critical dissipative spin model

NASA Astrophysics Data System (ADS)

Casteels, Wim; Wilson, Ryan M.; Wouters, Michiel

2018-06-01

We use the Gutzwiller Monte Carlo approach to simulate the dissipative X Y Z model in the vicinity of a dissipative phase transition. This approach captures classical spatial correlations together with the full on-site quantum behavior while neglecting nonlocal quantum effects. By considering finite two-dimensional lattices of various sizes, we identify a ferromagnetic and two paramagnetic phases, in agreement with earlier studies. The greatly reduced numerical complexity of the Gutzwiller Monte Carlo approach facilitates efficient simulation of relatively large lattice sizes. The inclusion of the spatial correlations allows to capture parts of the phase diagram that are completely missed by the widely applied Gutzwiller decoupling of the density matrix.

Monte Carlo simulation for coherent backscattering with diverging illumination (Conference Presentation)

NASA Astrophysics Data System (ADS)

Wu, Wenli; Radosevich, Andrew J.; Eshein, Adam; Nguyen, The-Quyen; Backman, Vadim

2016-03-01

Diverging beam illumination is widely used in many optical techniques especially in fiber optic applications and coherence phenomenon is one of the most important properties to consider for these applications. Until now, people have used Monte Carlo simulations to study the backscattering coherence phenomenon in collimated beam illumination only. We are the first one to study the coherence phenomenon under the exact diverging beam geometry by taking into account the impossibility of the existence for the exact time-reversed path pairs of photons, which is the main contribution to the backscattering coherence pattern in collimated beam. In this work, we present a Monte Carlo simulation that considers the influence of the illumination numerical aperture. The simulation tracks the electric field for the unique paths of forward path and reverse path in time-reversed pairs of photons as well as the same path shared by them. With this approach, we can model the coherence pattern formed between the pairs by considering their phase difference at the collection plane directly. To validate this model, we use the Low-coherence Enhanced Backscattering Spectroscopy, one of the instruments looking at the coherence pattern using diverging beam illumination, as the benchmark to compare with. In the end, we show how this diverging configuration would significantly change the coherent pattern under coherent light source and incoherent light source. This Monte Carlo model we developed can be used to study the backscattering phenomenon in both coherence and non-coherence situation with both collimated beam and diverging beam setups.

Physical Principle for Generation of Randomness

NASA Technical Reports Server (NTRS)

Zak, Michail

2009-01-01

A physical principle (more precisely, a principle that incorporates mathematical models used in physics) has been conceived as the basis of a method of generating randomness in Monte Carlo simulations. The principle eliminates the need for conventional random-number generators. The Monte Carlo simulation method is among the most powerful computational methods for solving high-dimensional problems in physics, chemistry, economics, and information processing. The Monte Carlo simulation method is especially effective for solving problems in which computational complexity increases exponentially with dimensionality. The main advantage of the Monte Carlo simulation method over other methods is that the demand on computational resources becomes independent of dimensionality. As augmented by the present principle, the Monte Carlo simulation method becomes an even more powerful computational method that is especially useful for solving problems associated with dynamics of fluids, planning, scheduling, and combinatorial optimization. The present principle is based on coupling of dynamical equations with the corresponding Liouville equation. The randomness is generated by non-Lipschitz instability of dynamics triggered and controlled by feedback from the Liouville equation. (In non-Lipschitz dynamics, the derivatives of solutions of the dynamical equations are not required to be bounded.)

Monte Carlo simulation of the back-diffusion of electrons in nitrogen

NASA Astrophysics Data System (ADS)

Radmilović-Radjenović, M.; Nina, A.; Nikitović, Ž.

2009-01-01

In this paper, the process of back-diffusion in nitrogen is studied by means of Monte Carlo simulations. In particular we analyze the influence of different aspects of back-diffusion in order to simplify the models of plasma displays, low pressure gas breakdown and detectors of high energy particles. The obtained simulation results show that the escape coefficient depends strongly on the reflection coefficient and the initial energy of electrons. It was also found that the back-diffusion range and number of collisions before returning to the cathode in nitrogen are smaller than those in argon for similar conditions.

Structural Reliability and Monte Carlo Simulation.

ERIC Educational Resources Information Center

Laumakis, P. J.; Harlow, G.

2002-01-01

Analyzes a simple boom structure and assesses its reliability using elementary engineering mechanics. Demonstrates the power and utility of Monte-Carlo simulation by showing that such a simulation can be implemented more readily with results that compare favorably to the theoretical calculations. (Author/MM)

The Monte Carlo Method. Popular Lectures in Mathematics.

ERIC Educational Resources Information Center

Sobol', I. M.

The Monte Carlo Method is a method of approximately solving mathematical and physical problems by the simulation of random quantities. The principal goal of this booklet is to suggest to specialists in all areas that they will encounter problems which can be solved by the Monte Carlo Method. Part I of the booklet discusses the simulation of random…

Fixed forced detection for fast SPECT Monte-Carlo simulation

NASA Astrophysics Data System (ADS)

Cajgfinger, T.; Rit, S.; Létang, J. M.; Halty, A.; Sarrut, D.

2018-03-01

Monte-Carlo simulations of SPECT images are notoriously slow to converge due to the large ratio between the number of photons emitted and detected in the collimator. This work proposes a method to accelerate the simulations based on fixed forced detection (FFD) combined with an analytical response of the detector. FFD is based on a Monte-Carlo simulation but forces the detection of a photon in each detector pixel weighted by the probability of emission (or scattering) and transmission to this pixel. The method was evaluated with numerical phantoms and on patient images. We obtained differences with analog Monte Carlo lower than the statistical uncertainty. The overall computing time gain can reach up to five orders of magnitude. Source code and examples are available in the Gate V8.0 release.

Fixed forced detection for fast SPECT Monte-Carlo simulation.

PubMed

Cajgfinger, T; Rit, S; Létang, J M; Halty, A; Sarrut, D

2018-03-02

Monte-Carlo simulations of SPECT images are notoriously slow to converge due to the large ratio between the number of photons emitted and detected in the collimator. This work proposes a method to accelerate the simulations based on fixed forced detection (FFD) combined with an analytical response of the detector. FFD is based on a Monte-Carlo simulation but forces the detection of a photon in each detector pixel weighted by the probability of emission (or scattering) and transmission to this pixel. The method was evaluated with numerical phantoms and on patient images. We obtained differences with analog Monte Carlo lower than the statistical uncertainty. The overall computing time gain can reach up to five orders of magnitude. Source code and examples are available in the Gate V8.0 release.

Monte Carlo simulation: Its status and future

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murtha, J.A.

1997-04-01

Monte Carlo simulation is a statistics-based analysis tool that yields probability-vs.-value relationships for key parameters, including oil and gas reserves, capital exposure, and various economic yardsticks, such as net present value (NPV) and return on investment (ROI). Monte Carlo simulation is a part of risk analysis and is sometimes performed in conjunction with or as an alternative to decision [tree] analysis. The objectives are (1) to define Monte Carlo simulation in a more general context of risk and decision analysis; (2) to provide some specific applications, which can be interrelated; (3) to respond to some of the criticisms; (4) tomore » offer some cautions about abuses of the method and recommend how to avoid the pitfalls; and (5) to predict what the future has in store.« less

Efficiencies of joint non-local update moves in Monte Carlo simulations of coarse-grained polymers

NASA Astrophysics Data System (ADS)

Austin, Kieran S.; Marenz, Martin; Janke, Wolfhard

2018-03-01

In this study four update methods are compared in their performance in a Monte Carlo simulation of polymers in continuum space. The efficiencies of the update methods and combinations thereof are compared with the aid of the autocorrelation time with a fixed (optimal) acceptance ratio. Results are obtained for polymer lengths N = 14, 28 and 42 and temperatures below, at and above the collapse transition. In terms of autocorrelation, the optimal acceptance ratio is approximately 0.4. Furthermore, an overview of the step sizes of the update methods that correspond to this optimal acceptance ratio is given. This shall serve as a guide for future studies that rely on efficient computer simulations.

Mercedes-Benz water molecules near hydrophobic wall: integral equation theories vs Monte Carlo simulations.

PubMed

Urbic, T; Holovko, M F

2011-10-07

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied. © 2011 American Institute of Physics

NOTE: Monte Carlo simulation of correction factors for IAEA TLD holders

NASA Astrophysics Data System (ADS)

Hultqvist, Martha; Fernández-Varea, José M.; Izewska, Joanna

2010-03-01

The IAEA standard thermoluminescent dosimeter (TLD) holder has been developed for the IAEA/WHO TLD postal dose program for audits of high-energy photon beams, and it is also employed by the ESTRO-QUALity assurance network (EQUAL) and several national TLD audit networks. Factors correcting for the influence of the holder on the TL signal under reference conditions have been calculated in the present work from Monte Carlo simulations with the PENELOPE code for 60Co γ-rays and 4, 6, 10, 15, 18 and 25 MV photon beams. The simulation results are around 0.2% smaller than measured factors reported in the literature, but well within the combined standard uncertainties. The present study supports the use of the experimentally obtained holder correction factors in the determination of the absorbed dose to water from the TL readings; the factors calculated by means of Monte Carlo simulations may be adopted for the cases where there are no measured data.

Subtle Monte Carlo Updates in Dense Molecular Systems.

PubMed

Bottaro, Sandro; Boomsma, Wouter; E Johansson, Kristoffer; Andreetta, Christian; Hamelryck, Thomas; Ferkinghoff-Borg, Jesper

2012-02-14

Although Markov chain Monte Carlo (MC) simulation is a potentially powerful approach for exploring conformational space, it has been unable to compete with molecular dynamics (MD) in the analysis of high density structural states, such as the native state of globular proteins. Here, we introduce a kinetic algorithm, CRISP, that greatly enhances the sampling efficiency in all-atom MC simulations of dense systems. The algorithm is based on an exact analytical solution to the classic chain-closure problem, making it possible to express the interdependencies among degrees of freedom in the molecule as correlations in a multivariate Gaussian distribution. We demonstrate that our method reproduces structural variation in proteins with greater efficiency than current state-of-the-art Monte Carlo methods and has real-time simulation performance on par with molecular dynamics simulations. The presented results suggest our method as a valuable tool in the study of molecules in atomic detail, offering a potential alternative to molecular dynamics for probing long time-scale conformational transitions.

Direct Simulation Monte Carlo Calculations in Support of the Columbia Shuttle Orbiter Accident Investigation

NASA Technical Reports Server (NTRS)

Gallis, Michael A.; LeBeau, Gerald J.; Boyles, Katie A.

2003-01-01

The Direct Simulation Monte Carlo method was used to provide 3-D simulations of the early entry phase of the Shuttle Orbiter. Undamaged and damaged scenarios were modeled to provide calibration points for engineering "bridging function" type of analysis. Currently the simulation technology (software and hardware) are mature enough to allow realistic simulations of three dimensional vehicles.

A Simulation Game for the Study of State Policies.

ERIC Educational Resources Information Center

Enzer, Selwyn; And Others

A simulated planning conference used both informed experts (simulating state planners and societal groups) and "Monte Carlo" procedures (simulating random events) to identify some possible futures for the state of Connecticut and to examine rational planning behavior patterns. In the simulation the participants were divided into two…

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lai, Chao-Jen, E-mail: cjlai3711@gmail.com; Zhong, Yuncheng; Yi, Ying

2015-06-15

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 estimatemore » 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.« less

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

PubMed Central

Lai, Chao-Jen; Zhong, Yuncheng; Yi, Ying; Wang, Tianpeng; Shaw, Chris C.

2015-01-01

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 cm2 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. PMID:26127058

Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains.

PubMed

Serebrinsky, Santiago A

2011-03-01

We rigorously establish a physical time scale for a general class of kinetic Monte Carlo algorithms for the simulation of continuous-time Markov chains. This class of algorithms encompasses rejection-free (or BKL) and rejection (or "standard") algorithms. For rejection algorithms, it was formerly considered that the availability of a physical time scale (instead of Monte Carlo steps) was empirical, at best. Use of Monte Carlo steps as a time unit now becomes completely unnecessary.

Monte Carlo simulation for kinetic chemotaxis model: An application to the traveling population wave

NASA Astrophysics Data System (ADS)

Yasuda, Shugo

2017-02-01

A Monte Carlo simulation of chemotactic bacteria is developed on the basis of the kinetic model and is applied to a one-dimensional traveling population wave in a microchannel. In this simulation, the Monte Carlo method, which calculates the run-and-tumble motions of bacteria, is coupled with a finite volume method to calculate the macroscopic transport of the chemical cues in the environment. The simulation method can successfully reproduce the traveling population wave of bacteria that was observed experimentally and reveal the microscopic dynamics of bacterium coupled with the macroscopic transports of the chemical cues and bacteria population density. The results obtained by the Monte Carlo method are also compared with the asymptotic solution derived from the kinetic chemotaxis equation in the continuum limit, where the Knudsen number, which is defined by the ratio of the mean free path of bacterium to the characteristic length of the system, vanishes. The validity of the Monte Carlo method in the asymptotic behaviors for small Knudsen numbers is numerically verified.

Measurements and Monte-Carlo simulations of the particle self-shielding effect of B4C grains in neutron shielding concrete

NASA Astrophysics Data System (ADS)

DiJulio, D. D.; Cooper-Jensen, C. P.; Llamas-Jansa, I.; Kazi, S.; Bentley, P. M.

2018-06-01

A combined measurement and Monte-Carlo simulation study was carried out in order to characterize the particle self-shielding effect of B4C grains in neutron shielding concrete. Several batches of a specialized neutron shielding concrete, with varying B4C grain sizes, were exposed to a 2 Å neutron beam at the R2D2 test beamline at the Institute for Energy Technology located in Kjeller, Norway. The direct and scattered neutrons were detected with a neutron detector placed behind the concrete blocks and the results were compared to Geant4 simulations. The particle self-shielding effect was included in the Geant4 simulations by calculating effective neutron cross-sections during the Monte-Carlo simulation process. It is shown that this method well reproduces the measured results. Our results show that shielding calculations for low-energy neutrons using such materials would lead to an underestimate of the shielding required for a certain design scenario if the particle self-shielding effect is not included in the calculations.

SU-F-T-111: Investigation of the Attila Deterministic Solver as a Supplement to Monte Carlo for Calculating Out-Of-Field Radiotherapy Dose

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mille, M; Lee, C; Failla, G

Purpose: To use the Attila deterministic solver as a supplement to Monte Carlo for calculating out-of-field organ dose in support of epidemiological studies looking at the risks of second cancers. Supplemental dosimetry tools are needed to speed up dose calculations for studies involving large-scale patient cohorts. Methods: Attila is a multi-group discrete ordinates code which can solve the 3D photon-electron coupled linear Boltzmann radiation transport equation on a finite-element mesh. Dose is computed by multiplying the calculated particle flux in each mesh element by a medium-specific energy deposition cross-section. The out-of-field dosimetry capability of Attila is investigated by comparing averagemore » organ dose to that which is calculated by Monte Carlo simulation. The test scenario consists of a 6 MV external beam treatment of a female patient with a tumor in the left breast. The patient is simulated by a whole-body adult reference female computational phantom. Monte Carlo simulations were performed using MCNP6 and XVMC. Attila can export a tetrahedral mesh for MCNP6, allowing for a direct comparison between the two codes. The Attila and Monte Carlo methods were also compared in terms of calculation speed and complexity of simulation setup. A key perquisite for this work was the modeling of a Varian Clinac 2100 linear accelerator. Results: The solid mesh of the torso part of the adult female phantom for the Attila calculation was prepared using the CAD software SpaceClaim. Preliminary calculations suggest that Attila is a user-friendly software which shows great promise for our intended application. Computational performance is related to the number of tetrahedral elements included in the Attila calculation. Conclusion: Attila is being explored as a supplement to the conventional Monte Carlo radiation transport approach for performing retrospective patient dosimetry. The goal is for the dosimetry to be sufficiently accurate for use in retrospective epidemiological investigations.« less

Loading relativistic Maxwell distributions in particle simulations

NASA Astrophysics Data System (ADS)

Zenitani, S.

2015-12-01

In order to study energetic plasma phenomena by using particle-in-cell (PIC) and Monte-Carlo simulations, we need to deal with relativistic velocity distributions in these simulations. However, numerical algorithms to deal with relativistic distributions are not well known. In this contribution, we overview basic algorithms to load relativistic Maxwell distributions in PIC and Monte-Carlo simulations. For stationary relativistic Maxwellian, the inverse transform method and the Sobol algorithm are reviewed. To boost particles to obtain relativistic shifted-Maxwellian, two rejection methods are newly proposed in a physically transparent manner. Their acceptance efficiencies are 􏰅50% for generic cases and 100% for symmetric distributions. They can be combined with arbitrary base algorithms.

Computer simulation of supersonic rarefied gas flow in the transition region, about a spherical probe; a Monte Carlo approach with application to rocket-borne ion probe experiments

NASA Technical Reports Server (NTRS)

Horton, B. E.; Bowhill, S. A.

1971-01-01

This report describes a Monte Carlo simulation of transition flow around a sphere. Conditions for the simulation correspond to neutral monatomic molecules at two altitudes (70 and 75 km) in the D region of the ionosphere. Results are presented in the form of density contours, velocity vector plots and density, velocity and temperature profiles for the two altitudes. Contours and density profiles are related to independent Monte Carlo and experimental studies, and drag coefficients are calculated and compared with available experimental data. The small computer used is a PDP-15 with 16 K of core, and a typical run for 75 km requires five iterations, each taking five hours. The results are recorded on DECTAPE to be printed when required, and the program provides error estimates for any flow field parameter.

Investigation of electronic and magnetic properties of FeS: First principle and Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Bouachraoui, Rachid; El Hachimi, Abdel Ghafour; Ziat, Younes; Bahmad, Lahoucine; Tahiri, Najim

2018-06-01

Electronic and magnetic properties of hexagonal Iron (II) Sulfide (hexagonal FeS) have been investigated by combining the Density functional theory (DFT) and Monte Carlo simulations (MCS). This compound is constituted by magnetic hexagonal lattice occupied by Fe2+ with spin state (S = 2). Based on ab initio method, we calculated the exchange coupling JFe-Fe between two magnetic atoms Fe-Fe in different directions. Also phase transitions, magnetic stability and magnetizations have been investigated in the framework of Monte Carlo simulations. Within this method, a second phase transition is observed at the Néel temperature TN = 450 K. This finding in good agreement with the reported data in the literature. The effect of the applied different parameters showed how can these parameters affect the critical temperature of this system. Moreover, we studied the density of states and found that the hexagonal FeS will be a promoting material for spintronic applications.

Risk assessment predictions of open dumping area after closure using Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Pauzi, Nur Irfah Mohd; Radhi, Mohd Shahril Mat; Omar, Husaini

2017-10-01

Currently, there are many abandoned open dumping areas that were left without any proper mitigation measures. These open dumping areas could pose serious hazard to human and pollute the environment. The objective of this paper is to determine the risk assessment at the open dumping area after they has been closed using Monte Carlo Simulation method. The risk assessment exercise is conducted at the Kuala Lumpur dumping area. The rapid urbanisation of Kuala Lumpur coupled with increase in population lead to increase in waste generation. It leads to more dumping/landfill area in Kuala Lumpur. The first stage of this study involve the assessment of the dumping area and samples collections. It followed by measurement of settlement of dumping area using oedometer. The risk of the settlement is predicted using Monte Carlo simulation method. Monte Carlo simulation calculates the risk and the long-term settlement. The model simulation result shows that risk level of the Kuala Lumpur open dumping area ranges between Level III to Level IV i.e. between medium risk to high risk. These settlement (ΔH) is between 3 meters to 7 meters. Since the risk is between medium to high, it requires mitigation measures such as replacing the top waste soil with new sandy gravel soil. This will increase the strength of the soil and reduce the settlement.

Comparison of Three Methods of Calculation, Experimental and Monte Carlo Simulation in Investigation of Organ Doses (Thyroid, Sternum, Cervical Vertebra) in Radioiodine Therapy

PubMed Central

Shahbazi-Gahrouei, Daryoush; Ayat, Saba

2012-01-01

Radioiodine therapy is an effective method for treating thyroid cancer carcinoma, but it has some affects on normal tissues, hence dosimetry of vital organs is important to weigh the risks and benefits of this method. The aim of this study is to measure the absorbed doses of important organs by Monte Carlo N Particle (MCNP) simulation and comparing the results of different methods of dosimetry by performing a t-paired test. To calculate the absorbed dose of thyroid, sternum, and cervical vertebra using the MCNP code, *F8 tally was used. Organs were simulated by using a neck phantom and Medical Internal Radiation Dosimetry (MIRD) method. Finally, the results of MCNP, MIRD, and Thermoluminescent dosimeter (TLD) measurements were compared by SPSS software. The absorbed dose obtained by Monte Carlo simulations for 100, 150, and 175 mCi administered 131I was found to be 388.0, 427.9, and 444.8 cGy for thyroid, 208.7, 230.1, and 239.3 cGy for sternum and 272.1, 299.9, and 312.1 cGy for cervical vertebra. The results of paired t-test were 0.24 for comparing TLD dosimetry and MIRD calculation, 0.80 for MCNP simulation and MIRD, and 0.19 for TLD and MCNP. The results showed no significant differences among three methods of Monte Carlo simulations, MIRD calculation and direct experimental dosimetry using TLD. PMID:23717806

Bayesian Monte Carlo and Maximum Likelihood Approach for Uncertainty Estimation and Risk Management: Application to Lake Oxygen Recovery Model

EPA Science Inventory

Model uncertainty estimation and risk assessment is essential to environmental management and informed decision making on pollution mitigation strategies. In this study, we apply a probabilistic methodology, which combines Bayesian Monte Carlo simulation and Maximum Likelihood e...

SIMCA T 1.0: A SAS Computer Program for Simulating Computer Adaptive Testing

ERIC Educational Resources Information Center

Raiche, Gilles; Blais, Jean-Guy

2006-01-01

Monte Carlo methodologies are frequently applied to study the sampling distribution of the estimated proficiency level in adaptive testing. These methods eliminate real situational constraints. However, these Monte Carlo methodologies are not currently supported by the available software programs, and when these programs are available, their…

Monte Carlo Simulation of Microscopic Stock Market Models

NASA Astrophysics Data System (ADS)

Stauffer, Dietrich

Computer simulations with random numbers, that is, Monte Carlo methods, have been considerably applied in recent years to model the fluctuations of stock market or currency exchange rates. Here we concentrate on the percolation model of Cont and Bouchaud, to simulate, not to predict, the market behavior.

Radiotherapy Monte Carlo simulation using cloud computing technology.

PubMed

Poole, C M; Cornelius, I; Trapp, J V; Langton, C M

2012-12-01

Cloud computing allows for vast computational resources to be leveraged quickly and easily in bursts as and when required. Here we describe a technique that allows for Monte Carlo radiotherapy dose calculations to be performed using GEANT4 and executed in the cloud, with relative simulation cost and completion time evaluated as a function of machine count. As expected, simulation completion time decreases as 1/n for n parallel machines, and relative simulation cost is found to be optimal where n is a factor of the total simulation time in hours. Using the technique, we demonstrate the potential usefulness of cloud computing as a solution for rapid Monte Carlo simulation for radiotherapy dose calculation without the need for dedicated local computer hardware as a proof of principal.

Gray: a ray tracing-based Monte Carlo simulator for PET.

PubMed

Freese, David L; Olcott, Peter D; Buss, Samuel R; Levin, Craig S

2018-05-21

Monte Carlo simulation software plays a critical role in PET system design. Performing complex, repeated Monte Carlo simulations can be computationally prohibitive, as even a single simulation can require a large amount of time and a computing cluster to complete. Here we introduce Gray, a Monte Carlo simulation software for PET systems. Gray exploits ray tracing methods used in the computer graphics community to greatly accelerate simulations of PET systems with complex geometries. We demonstrate the implementation of models for positron range, annihilation acolinearity, photoelectric absorption, Compton scatter, and Rayleigh scatter. For validation, we simulate the GATE PET benchmark, and compare energy, distribution of hits, coincidences, and run time. We show a [Formula: see text] speedup using Gray, compared to GATE for the same simulation, while demonstrating nearly identical results. We additionally simulate the Siemens Biograph mCT system with both the NEMA NU-2 scatter phantom and sensitivity phantom. We estimate the total sensitivity within [Formula: see text]% when accounting for differences in peak NECR. We also estimate the peak NECR to be [Formula: see text] kcps, or within [Formula: see text]% of published experimental data. The activity concentration of the peak is also estimated within 1.3%.

Analytical Applications of Monte Carlo Techniques.

ERIC Educational Resources Information Center

Guell, Oscar A.; Holcombe, James A.

1990-01-01

Described are analytical applications of the theory of random processes, in particular solutions obtained by using statistical procedures known as Monte Carlo techniques. Supercomputer simulations, sampling, integration, ensemble, annealing, and explicit simulation are discussed. (CW)

Optimization of the Monte Carlo code for modeling of photon migration in tissue.

PubMed

Zołek, Norbert S; Liebert, Adam; Maniewski, Roman

2006-10-01

The Monte Carlo method is frequently used to simulate light transport in turbid media because of its simplicity and flexibility, allowing to analyze complicated geometrical structures. Monte Carlo simulations are, however, time consuming because of the necessity to track the paths of individual photons. The time consuming computation is mainly associated with the calculation of the logarithmic and trigonometric functions as well as the generation of pseudo-random numbers. In this paper, the Monte Carlo algorithm was developed and optimized, by approximation of the logarithmic and trigonometric functions. The approximations were based on polynomial and rational functions, and the errors of these approximations are less than 1% of the values of the original functions. The proposed algorithm was verified by simulations of the time-resolved reflectance at several source-detector separations. The results of the calculation using the approximated algorithm were compared with those of the Monte Carlo simulations obtained with an exact computation of the logarithm and trigonometric functions as well as with the solution of the diffusion equation. The errors of the moments of the simulated distributions of times of flight of photons (total number of photons, mean time of flight and variance) are less than 2% for a range of optical properties, typical of living tissues. The proposed approximated algorithm allows to speed up the Monte Carlo simulations by a factor of 4. The developed code can be used on parallel machines, allowing for further acceleration.

Fast multipurpose Monte Carlo simulation for proton therapy using multi- and many-core CPU architectures.

PubMed

Souris, Kevin; Lee, John Aldo; Sterpin, Edmond

2016-04-01

Accuracy in proton therapy treatment planning can be improved using Monte Carlo (MC) simulations. However the long computation time of such methods hinders their use in clinical routine. This work aims to develop a fast multipurpose Monte Carlo simulation tool for proton therapy using massively parallel central processing unit (CPU) architectures. A new Monte Carlo, called MCsquare (many-core Monte Carlo), has been designed and optimized for the last generation of Intel Xeon processors and Intel Xeon Phi coprocessors. These massively parallel architectures offer the flexibility and the computational power suitable to MC methods. The class-II condensed history algorithm of MCsquare provides a fast and yet accurate method of simulating heavy charged particles such as protons, deuterons, and alphas inside voxelized geometries. Hard ionizations, with energy losses above a user-specified threshold, are simulated individually while soft events are regrouped in a multiple scattering theory. Elastic and inelastic nuclear interactions are sampled from ICRU 63 differential cross sections, thereby allowing for the computation of prompt gamma emission profiles. MCsquare has been benchmarked with the gate/geant4 Monte Carlo application for homogeneous and heterogeneous geometries. Comparisons with gate/geant4 for various geometries show deviations within 2%-1 mm. In spite of the limited memory bandwidth of the coprocessor simulation time is below 25 s for 10(7) primary 200 MeV protons in average soft tissues using all Xeon Phi and CPU resources embedded in a single desktop unit. MCsquare exploits the flexibility of CPU architectures to provide a multipurpose MC simulation tool. Optimized code enables the use of accurate MC calculation within a reasonable computation time, adequate for clinical practice. MCsquare also simulates prompt gamma emission and can thus be used also for in vivo range verification.

Modified Monte Carlo method for study of electron transport in degenerate electron gas in the presence of electron-electron interactions, application to graphene

NASA Astrophysics Data System (ADS)

Borowik, Piotr; Thobel, Jean-Luc; Adamowicz, Leszek

2017-07-01

Standard computational methods used to take account of the Pauli Exclusion Principle into Monte Carlo (MC) simulations of electron transport in semiconductors may give unphysical results in low field regime, where obtained electron distribution function takes values exceeding unity. Modified algorithms were already proposed and allow to correctly account for electron scattering on phonons or impurities. Present paper extends this approach and proposes improved simulation scheme allowing including Pauli exclusion principle for electron-electron (e-e) scattering into MC simulations. Simulations with significantly reduced computational cost recreate correct values of the electron distribution function. Proposed algorithm is applied to study transport properties of degenerate electrons in graphene with e-e interactions. This required adapting the treatment of e-e scattering in the case of linear band dispersion relation. Hence, this part of the simulation algorithm is described in details.

Building Process Improvement Business Cases Using Bayesian Belief Networks and Monte Carlo Simulation

DTIC Science & Technology

2009-07-01

simulation. The pilot described in this paper used this two-step approach within a Define, Measure, Analyze, Improve, and Control ( DMAIC ) framework to...networks, BBN, Monte Carlo simulation, DMAIC , Six Sigma, business case 15. NUMBER OF PAGES 35 16. PRICE CODE 17. SECURITY CLASSIFICATION OF

Resonant scattering experiments with radioactive nuclear beams - Recent results and future plans

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teranishi, T.; Sakaguchi, S.; Uesaka, T.

2013-04-19

Resonant scattering with low-energy radioactive nuclear beams of E < 5 MeV/u have been studied at CRIB of CNS and at RIPS of RIKEN. As an extension to the present experimental technique, we will install an advanced polarized proton target for resonant scattering experiments. A Monte-Carlo simulation was performed to study the feasibility of future experiments with the polarized target. In the Monte-Carlo simulation, excitation functions and analyzing powers were calculated using a newly developed R-matrix calculation code. A project of a small-scale radioactive beam facility at Kyushu University is also briefly described.

Energetic properties' investigation of removing flattening filter at phantom surface: Monte Carlo study using BEAMnrc code, DOSXYZnrc code and BEAMDP code

NASA Astrophysics Data System (ADS)

Bencheikh, Mohamed; Maghnouj, Abdelmajid; Tajmouati, Jaouad

2017-11-01

The Monte Carlo calculation method is considered to be the most accurate method for dose calculation in radiotherapy and beam characterization investigation, in this study, the Varian Clinac 2100 medical linear accelerator with and without flattening filter (FF) was modelled. The objective of this study was to determine flattening filter impact on particles' energy properties at phantom surface in terms of energy fluence, mean energy, and energy fluence distribution. The Monte Carlo codes used in this study were BEAMnrc code for simulating linac head, DOSXYZnrc code for simulating the absorbed dose in a water phantom, and BEAMDP for extracting energy properties. Field size was 10 × 10 cm2, simulated photon beam energy was 6 MV and SSD was 100 cm. The Monte Carlo geometry was validated by a gamma index acceptance rate of 99% in PDD and 98% in dose profiles, gamma criteria was 3% for dose difference and 3mm for distance to agreement. In without-FF, the energetic properties was as following: electron contribution was increased by more than 300% in energy fluence, almost 14% in mean energy and 1900% in energy fluence distribution, however, photon contribution was increased 50% in energy fluence, and almost 18% in mean energy and almost 35% in energy fluence distribution. The removing flattening filter promotes the increasing of electron contamination energy versus photon energy; our study can contribute in the evolution of removing flattening filter configuration in future linac.

Monte Carlo simulation of photon migration in a cloud computing environment with MapReduce

PubMed Central

Pratx, Guillem; Xing, Lei

2011-01-01

Monte Carlo simulation is considered the most reliable method for modeling photon migration in heterogeneous media. However, its widespread use is hindered by the high computational cost. The purpose of this work is to report on our implementation of a simple MapReduce method for performing fault-tolerant Monte Carlo computations in a massively-parallel cloud computing environment. We ported the MC321 Monte Carlo package to Hadoop, an open-source MapReduce framework. In this implementation, Map tasks compute photon histories in parallel while a Reduce task scores photon absorption. The distributed implementation was evaluated on a commercial compute cloud. The simulation time was found to be linearly dependent on the number of photons and inversely proportional to the number of nodes. For a cluster size of 240 nodes, the simulation of 100 billion photon histories took 22 min, a 1258 × speed-up compared to the single-threaded Monte Carlo program. The overall computational throughput was 85,178 photon histories per node per second, with a latency of 100 s. The distributed simulation produced the same output as the original implementation and was resilient to hardware failure: the correctness of the simulation was unaffected by the shutdown of 50% of the nodes. PMID:22191916

[Comparison of Organ Dose Calculation Using Monte Carlo Simulation and In-phantom Dosimetry in CT Examination].

PubMed

Iriuchijima, Akiko; Fukushima, Yasuhiro; Ogura, Akio

Direct measurement of each patient organ dose from computed tomography (CT) is not possible. Most methods to estimate patient organ dose is using Monte Carlo simulation with dedicated software. However, the method and the relative differences between organ dose simulation and measurement is unclear. The purpose of this study was to compare organ doses evaluated by Monte Carlo simulation with doses evaluated by in-phantom dosimetry. The simulation software Radimetrics (Bayer) was used for the calculation of organ dose. Measurement was performed with radio-photoluminescence glass dosimeter (RPLD) set at various organ positions within RANDO phantom. To evaluate difference of CT scanner, two different CT scanners were used in this study. Angular dependence of RPLD and measurement of effective energy were performed for each scanner. The comparison of simulation and measurement was evaluated by relative differences. In the results, angular dependence of RPLD at two scanners was 31.6±0.45 mGy for SOMATOM Definition Flash and 29.2±0.18 mGy for LightSpeed VCT. The organ dose was 42.2 mGy (range, 29.9-52.7 mGy) by measurements and 37.7 mGy (range, 27.9-48.1 mGy) by simulations. The relative differences of organ dose between measurement and simulation were 13%, excluding of breast's 42%. We found that organ dose by simulation was lower than by measurement. In conclusion, the results of relative differences will be useful for evaluating organ doses for individual patients by simulation software Radimetrics.

Monte Carlo modeling of time-resolved fluorescence for depth-selective interrogation of layered tissue.

PubMed

Pfefer, T Joshua; Wang, Quanzeng; Drezek, Rebekah A

2011-11-01

Computational approaches for simulation of light-tissue interactions have provided extensive insight into biophotonic procedures for diagnosis and therapy. However, few studies have addressed simulation of time-resolved fluorescence (TRF) in tissue and none have combined Monte Carlo simulations with standard TRF processing algorithms to elucidate approaches for cancer detection in layered biological tissue. In this study, we investigate how illumination-collection parameters (e.g., collection angle and source-detector separation) influence the ability to measure fluorophore lifetime and tissue layer thickness. Decay curves are simulated with a Monte Carlo TRF light propagation model. Multi-exponential iterative deconvolution is used to determine lifetimes and fractional signal contributions. The ability to detect changes in mucosal thickness is optimized by probes that selectively interrogate regions superficial to the mucosal-submucosal boundary. Optimal accuracy in simultaneous determination of lifetimes in both layers is achieved when each layer contributes 40-60% of the signal. These results indicate that depth-selective approaches to TRF have the potential to enhance disease detection in layered biological tissue and that modeling can play an important role in probe design optimization. Published by Elsevier Ireland Ltd.

Status of the EDDA experiment at COSY

NASA Astrophysics Data System (ADS)

Scobel, W.; EDDA Collaboration; Bisplinghoff, J.; Bollmann, R.; Cloth, P.; Dohrmann, F.; Dorner, G.; Drüke, V.; Ernst, J.; Eversheim, P. D.; Filges, D.; Gasthuber, M.; Gebel, R.; Groß, A.; Groß-Hardt, R.; Hinterberger, F.; Jahn, R.; Lahr, U.; Langkau, R.; Lippert, G.; Mayer-Kuckuk, T.; Maschuw, R.; Mertler, G.; Metsch, B.; Mosel, F.; Paetz gen Schieck, H.; Petry, H. R.; Prasuhn, D.; von Przewoski, B.; Rohdjeß, H.; Rosendaal, D.; von Rossen, P.; Scheid, H.; Schirm, N.; Schwandt, F.; Stein, H.; Theis, D.; Weber, J.; Wiedmann, W.; Woller, K.; Ziegler, R.

1993-07-01

The EDDA experiment is designed to study p + p excitation functions with high energy resolution and narrow step size in the kinetic energy range from 250 MeV to 2500 MeV at the Cooler Synchrotron COSY. Measurements during the accelertion phase in conjunction with internal targets will allow to achieve a fast and precise energy variation. Prototypes of the detector elements and the fiber target have been extensively tested with proton and electron beams; the detector performance and trigger efficiency have been studied in Monte Carlo simulations. In this contribution, results concerning detector design, prototype studies, Monte Carlo simulations and the anticipated detector resolutions will be reported.

Teaching Ionic Solvation Structure with a Monte Carlo Liquid Simulation Program

ERIC Educational Resources Information Center

Serrano, Agostinho; Santos, Flavia M. T.; Greca, Ileana M.

2004-01-01

The use of molecular dynamics and Monte Carlo methods has provided efficient means to stimulate the behavior of molecular liquids and solutions. A Monte Carlo simulation program is used to compute the structure of liquid water and of water as a solvent to Na(super +), Cl(super -), and Ar on a personal computer to show that it is easily feasible to…

Kinetic Monte Carlo Method for Rule-based Modeling of Biochemical Networks

PubMed Central

Yang, Jin; Monine, Michael I.; Faeder, James R.; Hlavacek, William S.

2009-01-01

We present a kinetic Monte Carlo method for simulating chemical transformations specified by reaction rules, which can be viewed as generators of chemical reactions, or equivalently, definitions of reaction classes. A rule identifies the molecular components involved in a transformation, how these components change, conditions that affect whether a transformation occurs, and a rate law. The computational cost of the method, unlike conventional simulation approaches, is independent of the number of possible reactions, which need not be specified in advance or explicitly generated in a simulation. To demonstrate the method, we apply it to study the kinetics of multivalent ligand-receptor interactions. We expect the method will be useful for studying cellular signaling systems and other physical systems involving aggregation phenomena. PMID:18851068

Proton Upset Monte Carlo Simulation

NASA Technical Reports Server (NTRS)

O'Neill, Patrick M.; Kouba, Coy K.; Foster, Charles C.

2009-01-01

The Proton Upset Monte Carlo Simulation (PROPSET) program calculates the frequency of on-orbit upsets in computer chips (for given orbits such as Low Earth Orbit, Lunar Orbit, and the like) from proton bombardment based on the results of heavy ion testing alone. The software simulates the bombardment of modern microelectronic components (computer chips) with high-energy (.200 MeV) protons. The nuclear interaction of the proton with the silicon of the chip is modeled and nuclear fragments from this interaction are tracked using Monte Carlo techniques to produce statistically accurate predictions.

A Dasymetric-Based Monte Carlo Simulation Approach to the Probabilistic Analysis of Spatial Variables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morton, April M; Piburn, Jesse O; McManamay, Ryan A

2017-01-01

Monte Carlo simulation is a popular numerical experimentation technique used in a range of scientific fields to obtain the statistics of unknown random output variables. Despite its widespread applicability, it can be difficult to infer required input probability distributions when they are related to population counts unknown at desired spatial resolutions. To overcome this challenge, we propose a framework that uses a dasymetric model to infer the probability distributions needed for a specific class of Monte Carlo simulations which depend on population counts.

Obtaining identical results with double precision global accuracy on different numbers of processors in parallel particle Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cleveland, Mathew A., E-mail: cleveland7@llnl.gov; Brunner, Thomas A.; Gentile, Nicholas A.

2013-10-15

We describe and compare different approaches for achieving numerical reproducibility in photon Monte Carlo simulations. Reproducibility is desirable for code verification, testing, and debugging. Parallelism creates a unique problem for achieving reproducibility in Monte Carlo simulations because it changes the order in which values are summed. This is a numerical problem because double precision arithmetic is not associative. Parallel Monte Carlo, both domain replicated and decomposed simulations, will run their particles in a different order during different runs of the same simulation because the non-reproducibility of communication between processors. In addition, runs of the same simulation using different domain decompositionsmore » will also result in particles being simulated in a different order. In [1], a way of eliminating non-associative accumulations using integer tallies was described. This approach successfully achieves reproducibility at the cost of lost accuracy by rounding double precision numbers to fewer significant digits. This integer approach, and other extended and reduced precision reproducibility techniques, are described and compared in this work. Increased precision alone is not enough to ensure reproducibility of photon Monte Carlo simulations. Non-arbitrary precision approaches require a varying degree of rounding to achieve reproducibility. For the problems investigated in this work double precision global accuracy was achievable by using 100 bits of precision or greater on all unordered sums which where subsequently rounded to double precision at the end of every time-step.« less

Concepts and Plans towards fast large scale Monte Carlo production for the ATLAS Experiment

NASA Astrophysics Data System (ADS)

Ritsch, E.; Atlas Collaboration

2014-06-01

The huge success of the physics program of the ATLAS experiment at the Large Hadron Collider (LHC) during Run 1 relies upon a great number of simulated Monte Carlo events. This Monte Carlo production takes the biggest part of the computing resources being in use by ATLAS as of now. In this document we describe the plans to overcome the computing resource limitations for large scale Monte Carlo production in the ATLAS Experiment for Run 2, and beyond. A number of fast detector simulation, digitization and reconstruction techniques are being discussed, based upon a new flexible detector simulation framework. To optimally benefit from these developments, a redesigned ATLAS MC production chain is presented at the end of this document.

A Monte Carlo Evaluation of Estimated Parameters of Five Shrinkage Estimate Formuli.

ERIC Educational Resources Information Center

Newman, Isadore; And Others

1979-01-01

A Monte Carlo simulation was employed to determine the accuracy with which the shrinkage in R squared can be estimated by five different shrinkage formulas. The study dealt with the use of shrinkage formulas for various sample sizes, different R squared values, and different degrees of multicollinearity. (Author/JKS)

Tool for Rapid Analysis of Monte Carlo Simulations

NASA Technical Reports Server (NTRS)

Restrepo, Carolina; McCall, Kurt E.; Hurtado, John E.

2011-01-01

Designing a spacecraft, or any other complex engineering system, requires extensive simulation and analysis work. Oftentimes, the large amounts of simulation data generated are very di cult and time consuming to analyze, with the added risk of overlooking potentially critical problems in the design. The authors have developed a generic data analysis tool that can quickly sort through large data sets and point an analyst to the areas in the data set that cause specific types of failures. The Tool for Rapid Analysis of Monte Carlo simulations (TRAM) has been used in recent design and analysis work for the Orion vehicle, greatly decreasing the time it takes to evaluate performance requirements. A previous version of this tool was developed to automatically identify driving design variables in Monte Carlo data sets. This paper describes a new, parallel version, of TRAM implemented on a graphical processing unit, and presents analysis results for NASA's Orion Monte Carlo data to demonstrate its capabilities.

An empirical approach to estimate near-infra-red photon propagation and optically induced drug release in brain tissues

NASA Astrophysics Data System (ADS)

Prabhu Verleker, Akshay; Fang, Qianqian; Choi, Mi-Ran; Clare, Susan; Stantz, Keith M.

2015-03-01

The purpose of this study is to develop an alternate empirical approach to estimate near-infra-red (NIR) photon propagation and quantify optically induced drug release in brain metastasis, without relying on computationally expensive Monte Carlo techniques (gold standard). Targeted drug delivery with optically induced drug release is a noninvasive means to treat cancers and metastasis. This study is part of a larger project to treat brain metastasis by delivering lapatinib-drug-nanocomplexes and activating NIR-induced drug release. The empirical model was developed using a weighted approach to estimate photon scattering in tissues and calibrated using a GPU based 3D Monte Carlo. The empirical model was developed and tested against Monte Carlo in optical brain phantoms for pencil beams (width 1mm) and broad beams (width 10mm). The empirical algorithm was tested against the Monte Carlo for different albedos along with diffusion equation and in simulated brain phantoms resembling white-matter (μs'=8.25mm-1, μa=0.005mm-1) and gray-matter (μs'=2.45mm-1, μa=0.035mm-1) at wavelength 800nm. The goodness of fit between the two models was determined using coefficient of determination (R-squared analysis). Preliminary results show the Empirical algorithm matches Monte Carlo simulated fluence over a wide range of albedo (0.7 to 0.99), while the diffusion equation fails for lower albedo. The photon fluence generated by empirical code matched the Monte Carlo in homogeneous phantoms (R2=0.99). While GPU based Monte Carlo achieved 300X acceleration compared to earlier CPU based models, the empirical code is 700X faster than the Monte Carlo for a typical super-Gaussian laser beam.

Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.

PubMed

Lue, Leo; Linse, Per

2011-12-14

Aqueous solutions of charged spherical macroions with variable dielectric permittivity and their associated counterions are examined within the cell model using a field theory and Monte Carlo simulations. The field theory is based on separation of fields into short- and long-wavelength terms, which are subjected to different statistical-mechanical treatments. The simulations were performed by using a new, accurate, and fast algorithm for numerical evaluation of the electrostatic polarization interaction. The field theory provides counterion distributions outside a macroion in good agreement with the simulation results over the full range from weak to strong electrostatic coupling. A low-dielectric macroion leads to a displacement of the counterions away from the macroion. © 2011 American Institute of Physics

An Overview of Importance Splitting for Rare Event Simulation

ERIC Educational Resources Information Center

Morio, Jerome; Pastel, Rudy; Le Gland, Francois

2010-01-01

Monte Carlo simulations are a classical tool to analyse physical systems. When unlikely events are to be simulated, the importance sampling technique is often used instead of Monte Carlo. Importance sampling has some drawbacks when the problem dimensionality is high or when the optimal importance sampling density is complex to obtain. In this…

Accelerating Monte Carlo simulations of photon transport in a voxelized geometry using a massively parallel graphics processing unit.

PubMed

Badal, Andreu; Badano, Aldo

2009-11-01

It is a known fact that Monte Carlo simulations of radiation transport are computationally intensive and may require long computing times. The authors introduce a new paradigm for the acceleration of Monte Carlo simulations: The use of a graphics processing unit (GPU) as the main computing device instead of a central processing unit (CPU). A GPU-based Monte Carlo code that simulates photon transport in a voxelized geometry with the accurate physics models from PENELOPE has been developed using the CUDATM programming model (NVIDIA Corporation, Santa Clara, CA). An outline of the new code and a sample x-ray imaging simulation with an anthropomorphic phantom are presented. A remarkable 27-fold speed up factor was obtained using a GPU compared to a single core CPU. The reported results show that GPUs are currently a good alternative to CPUs for the simulation of radiation transport. Since the performance of GPUs is currently increasing at a faster pace than that of CPUs, the advantages of GPU-based software are likely to be more pronounced in the future.

Energy dispersive X-ray fluorescence spectroscopy/Monte Carlo simulation approach for the non-destructive analysis of corrosion patina-bearing alloys in archaeological bronzes: The case of the bowl from the Fareleira 3 site (Vidigueira, South Portugal)

NASA Astrophysics Data System (ADS)

Bottaini, C.; Mirão, J.; Figuereido, M.; Candeias, A.; Brunetti, A.; Schiavon, N.

2015-01-01

Energy dispersive X-ray fluorescence (EDXRF) is a well-known technique for non-destructive and in situ analysis of archaeological artifacts both in terms of the qualitative and quantitative elemental composition because of its rapidity and non-destructiveness. In this study EDXRF and realistic Monte Carlo simulation using the X-ray Monte Carlo (XRMC) code package have been combined to characterize a Cu-based bowl from the Iron Age burial from Fareleira 3 (Southern Portugal). The artifact displays a multilayered structure made up of three distinct layers: a) alloy substrate; b) green oxidized corrosion patina; and c) brownish carbonate soil-derived crust. To assess the reliability of Monte Carlo simulation in reproducing the composition of the bulk metal of the objects without recurring to potentially damaging patina's and crust's removal, portable EDXRF analysis was performed on cleaned and patina/crust coated areas of the artifact. Patina has been characterized by micro X-ray Diffractometry (μXRD) and Back-Scattered Scanning Electron Microscopy + Energy Dispersive Spectroscopy (BSEM + EDS). Results indicate that the EDXRF/Monte Carlo protocol is well suited when a two-layered model is considered, whereas in areas where the patina + crust surface coating is too thick, X-rays from the alloy substrate are not able to exit the sample.

Monte Carlo simulations for angular and spatial distributions in therapeutic-energy proton beams

NASA Astrophysics Data System (ADS)

Lin, Yi-Chun; Pan, C. Y.; Chiang, K. J.; Yuan, M. C.; Chu, C. H.; Tsai, Y. W.; Teng, P. K.; Lin, C. H.; Chao, T. C.; Lee, C. C.; Tung, C. J.; Chen, A. E.

2017-11-01

The purpose of this study is to compare the angular and spatial distributions of therapeutic-energy proton beams obtained from the FLUKA, GEANT4 and MCNP6 Monte Carlo codes. The Monte Carlo simulations of proton beams passing through two thin targets and a water phantom were investigated to compare the primary and secondary proton fluence distributions and dosimetric differences among these codes. The angular fluence distributions, central axis depth-dose profiles, and lateral distributions of the Bragg peak cross-field were calculated to compare the proton angular and spatial distributions and energy deposition. Benchmark verifications from three different Monte Carlo simulations could be used to evaluate the residual proton fluence for the mean range and to estimate the depth and lateral dose distributions and the characteristic depths and lengths along the central axis as the physical indices corresponding to the evaluation of treatment effectiveness. The results showed a general agreement among codes, except that some deviations were found in the penumbra region. These calculated results are also particularly helpful for understanding primary and secondary proton components for stray radiation calculation and reference proton standard determination, as well as for determining lateral dose distribution performance in proton small-field dosimetry. By demonstrating these calculations, this work could serve as a guide to the recent field of Monte Carlo methods for therapeutic-energy protons.

A New Approach to Monte Carlo Simulations in Statistical Physics

NASA Astrophysics Data System (ADS)

Landau, David P.

2002-08-01

Monte Carlo simulations [1] have become a powerful tool for the study of diverse problems in statistical/condensed matter physics. Standard methods sample the probability distribution for the states of the system, most often in the canonical ensemble, and over the past several decades enormous improvements have been made in performance. Nonetheless, difficulties arise near phase transitions-due to critical slowing down near 2nd order transitions and to metastability near 1st order transitions, and these complications limit the applicability of the method. We shall describe a new Monte Carlo approach [2] that uses a random walk in energy space to determine the density of states directly. Once the density of states is known, all thermodynamic properties can be calculated. This approach can be extended to multi-dimensional parameter spaces and should be effective for systems with complex energy landscapes, e.g., spin glasses, protein folding models, etc. Generalizations should produce a broadly applicable optimization tool. 1. A Guide to Monte Carlo Simulations in Statistical Physics, D. P. Landau and K. Binder (Cambridge U. Press, Cambridge, 2000). 2. Fugao Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001); Phys. Rev. E64, 056101-1 (2001).

Monte Carlo evaluation of Acuros XB dose calculation Algorithm for intensity modulated radiation therapy of nasopharyngeal carcinoma

NASA Astrophysics Data System (ADS)

Yeh, Peter C. Y.; Lee, C. C.; Chao, T. C.; Tung, C. J.

2017-11-01

Intensity-modulated radiation therapy is an effective treatment modality for the nasopharyngeal carcinoma. One important aspect of this cancer treatment is the need to have an accurate dose algorithm dealing with the complex air/bone/tissue interface in the head-neck region to achieve the cure without radiation-induced toxicities. The Acuros XB algorithm explicitly solves the linear Boltzmann transport equation in voxelized volumes to account for the tissue heterogeneities such as lungs, bone, air, and soft tissues in the treatment field receiving radiotherapy. With the single beam setup in phantoms, this algorithm has already been demonstrated to achieve the comparable accuracy with Monte Carlo simulations. In the present study, five nasopharyngeal carcinoma patients treated with the intensity-modulated radiation therapy were examined for their dose distributions calculated using the Acuros XB in the planning target volume and the organ-at-risk. Corresponding results of Monte Carlo simulations were computed from the electronic portal image data and the BEAMnrc/DOSXYZnrc code. Analysis of dose distributions in terms of the clinical indices indicated that the Acuros XB was in comparable accuracy with Monte Carlo simulations and better than the anisotropic analytical algorithm for dose calculations in real patients.

Monte Carlo simulation study of positron generation in ultra-intense laser-solid interactions

NASA Astrophysics Data System (ADS)

Yan, Yonghong; Wu, Yuchi; Zhao, Zongqing; Teng, Jian; Yu, Jinqing; Liu, Dongxiao; Dong, Kegong; Wei, Lai; Fan, Wei; Cao, Leifeng; Yao, Zeen; Gu, Yuqiu

2012-02-01

The Monte Carlo transport code Geant4 has been used to study positron production in the transport of laser-produced hot electrons in solid targets. The dependence of the positron yield on target parameters and the hot-electron temperature has been investigated in thick targets (mm-scale), where only the Bethe-Heitler process is considered. The results show that Au is the best target material, and an optimal target thickness exists for generating abundant positrons at a given hot-electron temperature. The positron angular distributions and energy spectra for different hot electron temperatures were studied without considering the sheath field on the back of the target. The effect of the target rear sheath field for positron acceleration was studied by numerical simulation while including an electrostatic field in the Monte Carlo model. It shows that the positron energy can be enhanced and quasi-monoenergetic positrons are observed owing to the effect of the sheath field.

Monte Carlo simulations of the dose from imaging with GE eXplore 120 micro-CT using GATE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bretin, Florian; Bahri, Mohamed Ali; Luxen, André

Purpose: Small animals are increasingly used as translational models in preclinical imaging studies involving microCT, during which the subjects can be exposed to large amounts of radiation. While the radiation levels are generally sublethal, studies have shown that low-level radiation can change physiological parameters in mice. In order to rule out any influence of radiation on the outcome of such experiments, or resulting deterministic effects in the subjects, the levels of radiation involved need to be addressed. The aim of this study was to investigate the radiation dose delivered by the GE eXplore 120 microCT non-invasively using Monte Carlo simulationsmore » in GATE and to compare results to previously obtained experimental values. Methods: Tungsten X-ray spectra were simulated at 70, 80, and 97 kVp using an analytical tool and their half-value layers were simulated for spectra validation against experimentally measured values of the physical X-ray tube. A Monte Carlo model of the microCT system was set up and four protocols that are regularly applied to live animal scanning were implemented. The computed tomography dose index (CTDI) inside a PMMA phantom was derived and multiple field of view acquisitions were simulated using the PMMA phantom, a representative mouse and rat. Results: Simulated half-value layers agreed with experimentally obtained results within a 7% error window. The CTDI ranged from 20 to 56 mGy and closely matched experimental values. Derived organ doses in mice reached 459 mGy in bones and up to 200 mGy in soft tissue organs using the highest energy protocol. Dose levels in rats were lower due to the increased mass of the animal compared to mice. The uncertainty of all dose simulations was below 14%. Conclusions: Monte Carlo simulations proved a valuable tool to investigate the 3D dose distribution in animals from microCT. Small animals, especially mice (due to their small volume), receive large amounts of radiation from the GE eXplore 120 microCT, which might alter physiological parameters in a longitudinal study setup.« less

Latin hypercube sampling and geostatistical modeling of spatial uncertainty in a spatially explicit forest landscape model simulation

Treesearch

Chonggang Xu; Hong S. He; Yuanman Hu; Yu Chang; Xiuzhen Li; Rencang Bu

2005-01-01

Geostatistical stochastic simulation is always combined with Monte Carlo method to quantify the uncertainty in spatial model simulations. However, due to the relatively long running time of spatially explicit forest models as a result of their complexity, it is always infeasible to generate hundreds or thousands of Monte Carlo simulations. Thus, it is of great...

Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the continuous fractional component method.

PubMed

Balaji, Sayee Prasaad; Gangarapu, Satesh; Ramdin, Mahinder; Torres-Knoop, Ariana; Zuilhof, Han; Goetheer, Earl L V; Dubbeldam, David; Vlugt, Thijs J H

2015-06-09

Molecular simulations were used to compute the equilibrium concentrations of the different species in CO2/monoethanolamine solutions for different CO2 loadings. Simulations were performed in the Reaction Ensemble using the continuous fractional component Monte Carlo method at temperatures of 293, 333, and 353 K. The resulting computed equilibrium concentrations are in excellent agreement with experimental data. The effect of different reaction pathways was investigated. For a complete understanding of the equilibrium speciation, it is essential to take all elementary reactions into account because considering only the overall reaction of CO2 with MEA is insufficient. The effects of electrostatics and intermolecular van der Waals interactions were also studied, clearly showing that solvation of reactants and products is essential for the reaction. The Reaction Ensemble Monte Carlo using the continuous fractional component method opens the possibility of investigating the effects of the solvent on CO2 chemisorption by eliminating the need to study different reaction pathways and concentrate only on the thermodynamics of the system.

Many-integrated core (MIC) technology for accelerating Monte Carlo simulation of radiation transport: A study based on the code DPM

NASA Astrophysics Data System (ADS)

Rodriguez, M.; Brualla, L.

2018-04-01

Monte Carlo simulation of radiation transport is computationally demanding to obtain reasonably low statistical uncertainties of the estimated quantities. Therefore, it can benefit in a large extent from high-performance computing. This work is aimed at assessing the performance of the first generation of the many-integrated core architecture (MIC) Xeon Phi coprocessor with respect to that of a CPU consisting of a double 12-core Xeon processor in Monte Carlo simulation of coupled electron-photonshowers. The comparison was made twofold, first, through a suite of basic tests including parallel versions of the random number generators Mersenne Twister and a modified implementation of RANECU. These tests were addressed to establish a baseline comparison between both devices. Secondly, through the p DPM code developed in this work. p DPM is a parallel version of the Dose Planning Method (DPM) program for fast Monte Carlo simulation of radiation transport in voxelized geometries. A variety of techniques addressed to obtain a large scalability on the Xeon Phi were implemented in p DPM. Maximum scalabilities of 84 . 2 × and 107 . 5 × were obtained in the Xeon Phi for simulations of electron and photon beams, respectively. Nevertheless, in none of the tests involving radiation transport the Xeon Phi performed better than the CPU. The disadvantage of the Xeon Phi with respect to the CPU owes to the low performance of the single core of the former. A single core of the Xeon Phi was more than 10 times less efficient than a single core of the CPU for all radiation transport simulations.

Study on the measuring distance for blood glucose infrared spectral measuring by Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Li, Xiang

2016-10-01

Blood glucose monitoring is of great importance for controlling diabetes procedure and preventing the complications. At present, the clinical blood glucose concentration measurement is invasive and could be replaced by noninvasive spectroscopy analytical techniques. Among various parameters of optical fiber probe used in spectrum measuring, the measurement distance is the key one. The Monte Carlo technique is a flexible method for simulating light propagation in tissue. The simulation is based on the random walks that photons make as they travel through tissue, which are chosen by statistically sampling the probability distributions for step size and angular deflection per scattering event. The traditional method for determine the optimal distance between transmitting fiber and detector is using Monte Carlo simulation to find out the point where most photons come out. But there is a problem. In the epidermal layer there is no artery, vein or capillary vessel. Thus, when photons propagate and interactive with tissue in epidermal layer, no information is given to the photons. A new criterion is proposed to determine the optimal distance, which is named effective path length in this paper. The path length of each photons travelling in dermis is recorded when running Monte-Carlo simulation, which is the effective path length defined above. The sum of effective path length of every photon at each point is calculated. The detector should be place on the point which has most effective path length. Then the optimal measuring distance between transmitting fiber and detector is determined.

Light-transmittance predictions under multiple-light-scattering conditions. I. Direct problem: hybrid-method approximation.

PubMed

Czerwiński, M; Mroczka, J; Girasole, T; Gouesbet, G; Gréhan, G

2001-03-20

Our aim is to present a method of predicting light transmittances through dense three-dimensional layered media. A hybrid method is introduced as a combination of the four-flux method with coefficients predicted from a Monte Carlo statistical model to take into account the actual three-dimensional geometry of the problem under study. We present the principles of the hybrid method, some exemplifying results of numerical simulations, and their comparison with results obtained from Bouguer-Lambert-Beer law and from Monte Carlo simulations.

Absolute Helmholtz free energy of highly anharmonic crystals: theory vs Monte Carlo.

PubMed

Yakub, Lydia; Yakub, Eugene

2012-04-14

We discuss the problem of the quantitative theoretical prediction of the absolute free energy for classical highly anharmonic solids. Helmholtz free energy of the Lennard-Jones (LJ) crystal is calculated accurately while accounting for both the anharmonicity of atomic vibrations and the pair and triple correlations in displacements of the atoms from their lattice sites. The comparison with most precise computer simulation data on sublimation and melting lines revealed that theoretical predictions are in excellent agreement with Monte Carlo simulation data in the whole range of temperatures and densities studied.

Path integral pricing of Wasabi option in the Black-Scholes model

NASA Astrophysics Data System (ADS)

Cassagnes, Aurelien; Chen, Yu; Ohashi, Hirotada

2014-11-01

In this paper, using path integral techniques, we derive a formula for a propagator arising in the study of occupation time derivatives. Using this result we derive a fair price for the case of the cumulative Parisian option. After confirming the validity of the derived result using Monte Carlo simulation, a new type of heavily path dependent derivative product is investigated. We derive an approximation for our so-called Wasabi option fair price and check the accuracy of our result with a Monte Carlo simulation.

Vibrational studies and Monte Carlo simulations of the sorption of aromatic carbonyls in faujasitic zeolites

NASA Astrophysics Data System (ADS)

Brémard, C.; Buntinx, G.; Ginestet, G.

1997-06-01

Combined experimental spectroscopy (Raman and DRIFT), Monte Carlo simulations and geometry optimizations were used to investigate the location and conformation of benzophenone and benzil molecules incorporated into faujasitic Na 56FAU zeolite. The benzophenone and benzil molecules are located within the supercage, the CO fragment pointing towards the extraframework Na + cations. The geometry of the incorporated molecules is found to be slightly modified relative to the free molecule. At high coverage, the benzil molecules are associated in pairs in the supercage.

INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Monte—Carlo Simulation of Multiple-Molecular-Motor Transport

NASA Astrophysics Data System (ADS)

Wang, Zi-Qing; Wang, Guo-Dong; Shen, Wei-Bo

2010-10-01

Multimotor transport is studied by Monte-Carlo simulation with consideration of motor detachment from the filament. Our work shows, in the case of low load, the velocity of multi-motor system can decrease or increase with increasing motor numbers depending on the single motor force-velocity curve. The stall force and run-length reduced greatly compared to other models. Especially in the case of low ATP concentrations, the stall force of multi motor transport even smaller than the single motor's stall force.

Monte Carlo simulation of a dynamical fermion problem: The light q sup 2 q sup 2 system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grondin, G.

1991-01-01

We present results from a Guided Random Walk Monte Carlo simulation of the light q{sup 2}{bar q}{sup 2} system in a Coulomb-plus-linear quark potential model using an Intel iPSC/860 hypercube. A solvable model problem is first considered, after which we study the full q{sup 2}{bar q}{sup 2} system in (J,I) = (2,2) and (2,0) sectors. We find evidence for no bound states below the vector-vector threshold in these systems. 17 refs., 6 figs.

Monte Carlo study of the effective Sherman function for electron polarimetry

NASA Astrophysics Data System (ADS)

Drągowski, M.; Włodarczyk, M.; Weber, G.; Ciborowski, J.; Enders, J.; Fritzsche, Y.; Poliszczuk, A.

2016-12-01

The PEBSI Monte Carlo simulation was upgraded towards usefulness for electron Mott polarimetry. The description of Mott scattering was improved and polarisation transfer in Møller scattering was included in the code. An improved agreement was achieved between the simulation and available experimental data for a 100 keV polarised electron beam scattering off gold foils of various thicknesses. The dependence of the effective Sherman function on scattering angle and target thickness, as well as the method of finding optimal conditions for Mott polarimetry measurements were analysed.

Supernova Light Curves and Spectra from Two Different Codes: Supernu and Phoenix

NASA Astrophysics Data System (ADS)

Van Rossum, Daniel R; Wollaeger, Ryan T

2014-08-01

The observed similarities between light curve shapes from Type Ia supernovae, and in particular the correlation of light curve shape and brightness, have been actively studied for more than two decades. In recent years, hydronamic simulations of white dwarf explosions have advanced greatly, and multiple mechanisms that could potentially produce Type Ia supernovae have been explored in detail. The question which of the proposed mechanisms is (or are) possibly realized in nature remains challenging to answer, but detailed synthetic light curves and spectra from explosion simulations are very helpful and important guidelines towards answering this question.We present results from a newly developed radiation transport code, Supernu. Supernu solves the supernova radiation transfer problem uses a novel technique based on a hybrid between Implicit Monte Carlo and Discrete Diffusion Monte Carlo. This technique enhances the efficiency with respect to traditional implicit monte carlo codes and thus lends itself perfectly for multi-dimensional simulations. We show direct comparisons of light curves and spectra from Type Ia simulations with Supernu versus the legacy Phoenix code.

Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics

NASA Technical Reports Server (NTRS)

Good, Brian

2013-01-01

Low thermal conductivity (low-K) ceramic materials are of interest to the aerospace community for use as the thermal barrier component of coating systems for turbine engine components. In particular, zirconia-based materials exhibit both low thermal conductivity and structural stability at high temperature, making them suitable for such applications. Because creep is one of the potential failure modes, and because diffusion is a mechanism by which creep takes place, we have performed computer simulations of cation diffusion in a variety of zirconia-based low-K materials. The kinetic Monte Carlo simulation method is an alternative to the more widely known molecular dynamics (MD) method. It is designed to study "infrequent-event" processes, such as diffusion, for which MD simulation can be highly inefficient. We describe the results of kinetic Monte Carlo computer simulations of cation diffusion in several zirconia-based materials, specifically, zirconia doped with Y, Gd, Nb and Yb. Diffusion paths are identified, and migration energy barriers are obtained from density functional calculations and from the literature. We present results on the temperature dependence of the diffusivity, and on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes as well.

DXRaySMCS: a user-friendly interface developed for prediction of diagnostic radiology X-ray spectra produced by Monte Carlo (MCNP-4C) simulation.

PubMed

Bahreyni Toossi, M T; Moradi, H; Zare, H

2008-01-01

In this work, the general purpose Monte Carlo N-particle radiation transport computer code (MCNP-4C) was used for the simulation of X-ray spectra in diagnostic radiology. The electron's path in the target was followed until its energy was reduced to 10 keV. A user-friendly interface named 'diagnostic X-ray spectra by Monte Carlo simulation (DXRaySMCS)' was developed to facilitate the application of MCNP-4C code for diagnostic radiology spectrum prediction. The program provides a user-friendly interface for: (i) modifying the MCNP input file, (ii) launching the MCNP program to simulate electron and photon transport and (iii) processing the MCNP output file to yield a summary of the results (relative photon number per energy bin). In this article, the development and characteristics of DXRaySMCS are outlined. As part of the validation process, output spectra for 46 diagnostic radiology system settings produced by DXRaySMCS were compared with the corresponding IPEM78. Generally, there is a good agreement between the two sets of spectra. No statistically significant differences have been observed between IPEM78 reported spectra and the simulated spectra generated in this study.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sudhyadhom, A; McGuinness, C; Descovich, M

Purpose: To develop a methodology for validation of a Monte-Carlo dose calculation model for robotic small field SRS/SBRT deliveries. Methods: In a robotic treatment planning system, a Monte-Carlo model was iteratively optimized to match with beam data. A two-part analysis was developed to verify this model. 1) The Monte-Carlo model was validated in a simulated water phantom versus a Ray-Tracing calculation on a single beam collimator-by-collimator calculation. 2) The Monte-Carlo model was validated to be accurate in the most challenging situation, lung, by acquiring in-phantom measurements. A plan was created and delivered in a CIRS lung phantom with film insert.more » Separately, plans were delivered in an in-house created lung phantom with a PinPoint chamber insert within a lung simulating material. For medium to large collimator sizes, a single beam was delivered to the phantom. For small size collimators (10, 12.5, and 15mm), a robotically delivered plan was created to generate a uniform dose field of irradiation over a 2×2cm{sup 2} area. Results: Dose differences in simulated water between Ray-Tracing and Monte-Carlo were all within 1% at dmax and deeper. Maximum dose differences occurred prior to dmax but were all within 3%. Film measurements in a lung phantom show high correspondence of over 95% gamma at the 2%/2mm level for Monte-Carlo. Ion chamber measurements for collimator sizes of 12.5mm and above were within 3% of Monte-Carlo calculated values. Uniform irradiation involving the 10mm collimator resulted in a dose difference of ∼8% for both Monte-Carlo and Ray-Tracing indicating that there may be limitations with the dose calculation. Conclusion: We have developed a methodology to validate a Monte-Carlo model by verifying that it matches in water and, separately, that it corresponds well in lung simulating materials. The Monte-Carlo model and algorithm tested may have more limited accuracy for 10mm fields and smaller.« less

Reducing statistical uncertainties in simulated organ doses of phantoms immersed in water

DOE PAGES

Hiller, Mauritius M.; Veinot, Kenneth G.; Easterly, Clay E.; ...

2016-08-13

In this study, methods are addressed to reduce the computational time to compute organ-dose rate coefficients using Monte Carlo techniques. Several variance reduction techniques are compared including the reciprocity method, importance sampling, weight windows and the use of the ADVANTG software package. For low-energy photons, the runtime was reduced by a factor of 10 5 when using the reciprocity method for kerma computation for immersion of a phantom in contaminated water. This is particularly significant since impractically long simulation times are required to achieve reasonable statistical uncertainties in organ dose for low-energy photons in this source medium and geometry. Althoughmore » the MCNP Monte Carlo code is used in this paper, the reciprocity technique can be used equally well with other Monte Carlo codes.« less

Quantum Monte Carlo Simulation of Frustrated Kondo Lattice Models

NASA Astrophysics Data System (ADS)

Sato, Toshihiro; Assaad, Fakher F.; Grover, Tarun

2018-03-01

The absence of the negative sign problem in quantum Monte Carlo simulations of spin and fermion systems has different origins. World-line based algorithms for spins require positivity of matrix elements whereas auxiliary field approaches for fermions depend on symmetries such as particle-hole symmetry. For negative-sign-free spin and fermionic systems, we show that one can formulate a negative-sign-free auxiliary field quantum Monte Carlo algorithm that allows Kondo coupling of fermions with the spins. Using this general approach, we study a half-filled Kondo lattice model on the honeycomb lattice with geometric frustration. In addition to the conventional Kondo insulator and antiferromagnetically ordered phases, we find a partial Kondo screened state where spins are selectively screened so as to alleviate frustration, and the lattice rotation symmetry is broken nematically.

Radiative interactions in chemically reacting compressible nozzle flows using Monte Carlo simulations

NASA Technical Reports Server (NTRS)

Liu, J.; Tiwari, Surendra N.

1994-01-01

The two-dimensional spatially elliptic Navier-Stokes equations have been used to investigate the radiative interactions in chemically reacting compressible flows of premixed hydrogen and air in an expanding nozzle. The radiative heat transfer term in the energy equation is simulated using the Monte Carlo method (MCM). The nongray model employed is based on the statistical narrow band model with an exponential-tailed inverse intensity distribution. The spectral correlation has been considered in the Monte Carlo formulations. Results obtained demonstrate that the effect of radiation on the flow field is minimal but its effect on the wall heat transfer is significant. Extensive parametric studies are conducted to investigate the effects of equivalence ratio, wall temperature, inlet flow temperature, and the nozzle size on the radiative and conductive wall fluxes.

Microsecond Simulations of DNA and Ion Transport in Nanopores with Novel Ion-Ion and Ion-Nucleotides Effective Potentials

PubMed Central

De Biase, Pablo M.; Markosyan, Suren; Noskov, Sergei

2014-01-01

We developed a novel scheme based on the Grand-Canonical Monte-Carlo/Brownian Dynamics (GCMC/BD) simulations and have extended it to studies of ion currents across three nanopores with the potential for ssDNA sequencing: solid-state nanopore Si3N4, α-hemolysin, and E111N/M113Y/K147N mutant. To describe nucleotide-specific ion dynamics compatible with ssDNA coarse-grained model, we used the Inverse Monte-Carlo protocol, which maps the relevant ion-nucleotide distribution functions from an all-atom MD simulations. Combined with the previously developed simulation platform for Brownian Dynamic (BD) simulations of ion transport, it allows for microsecond- and millisecond-long simulations of ssDNA dynamics in nanopore with a conductance computation accuracy that equals or exceeds that of all-atom MD simulations. In spite of the simplifications, the protocol produces results that agree with the results of previous studies on ion conductance across open channels and provide direct correlations with experimentally measured blockade currents and ion conductances that have been estimated from all-atom MD simulations. PMID:24738152

Neutrality and evolvability of designed protein sequences

NASA Astrophysics Data System (ADS)

Bhattacherjee, Arnab; Biswas, Parbati

2010-07-01

The effect of foldability on protein’s evolvability is analyzed by a two-prong approach consisting of a self-consistent mean-field theory and Monte Carlo simulations. Theory and simulation models representing protein sequences with binary patterning of amino acid residues compatible with a particular foldability criteria are used. This generalized foldability criterion is derived using the high temperature cumulant expansion approximating the free energy of folding. The effect of cumulative point mutations on these designed proteins is studied under neutral condition. The robustness, protein’s ability to tolerate random point mutations is determined with a selective pressure of stability (ΔΔG) for the theory designed sequences, which are found to be more robust than that of Monte Carlo and mean-field-biased Monte Carlo generated sequences. The results show that this foldability criterion selects viable protein sequences more effectively compared to the Monte Carlo method, which has a marked effect on how the selective pressure shapes the evolutionary sequence space. These observations may impact de novo sequence design and its applications in protein engineering.

Monte Carlo simulation of biomolecular systems with BIOMCSIM

NASA Astrophysics Data System (ADS)

Kamberaj, H.; Helms, V.

2001-12-01

A new Monte Carlo simulation program, BIOMCSIM, is presented that has been developed in particular to simulate the behaviour of biomolecular systems, leading to insights and understanding of their functions. The computational complexity in Monte Carlo simulations of high density systems, with large molecules like proteins immersed in a solvent medium, or when simulating the dynamics of water molecules in a protein cavity, is enormous. The program presented in this paper seeks to provide these desirable features putting special emphasis on simulations in grand canonical ensembles. It uses different biasing techniques to increase the convergence of simulations, and periodic load balancing in its parallel version, to maximally utilize the available computer power. In periodic systems, the long-ranged electrostatic interactions can be treated by Ewald summation. The program is modularly organized, and implemented using an ANSI C dialect, so as to enhance its modifiability. Its performance is demonstrated in benchmark applications for the proteins BPTI and Cytochrome c Oxidase.

[Benchmark experiment to verify radiation transport calculations for dosimetry in radiation therapy].

PubMed

Renner, Franziska

2016-09-01

Monte Carlo simulations are regarded as the most accurate method of solving complex problems in the field of dosimetry and radiation transport. In (external) radiation therapy they are increasingly used for the calculation of dose distributions during treatment planning. In comparison to other algorithms for the calculation of dose distributions, Monte Carlo methods have the capability of improving the accuracy of dose calculations - especially under complex circumstances (e.g. consideration of inhomogeneities). However, there is a lack of knowledge of how accurate the results of Monte Carlo calculations are on an absolute basis. A practical verification of the calculations can be performed by direct comparison with the results of a benchmark experiment. This work presents such a benchmark experiment and compares its results (with detailed consideration of measurement uncertainty) with the results of Monte Carlo calculations using the well-established Monte Carlo code EGSnrc. The experiment was designed to have parallels to external beam radiation therapy with respect to the type and energy of the radiation, the materials used and the kind of dose measurement. Because the properties of the beam have to be well known in order to compare the results of the experiment and the simulation on an absolute basis, the benchmark experiment was performed using the research electron accelerator of the Physikalisch-Technische Bundesanstalt (PTB), whose beam was accurately characterized in advance. The benchmark experiment and the corresponding Monte Carlo simulations were carried out for two different types of ionization chambers and the results were compared. Considering the uncertainty, which is about 0.7 % for the experimental values and about 1.0 % for the Monte Carlo simulation, the results of the simulation and the experiment coincide. Copyright © 2015. Published by Elsevier GmbH.

Monte Carlo Simulation Using HyperCard and Lotus 1-2-3.

ERIC Educational Resources Information Center

Oulman, Charles S.; Lee, Motoko Y.

Monte Carlo simulation is a computer modeling procedure for mimicking observations on a random variable. A random number generator is used in generating the outcome for the events that are being modeled. The simulation can be used to obtain results that otherwise require extensive testing or complicated computations. This paper describes how Monte…

Monte Carlo Particle Lists: MCPL

NASA Astrophysics Data System (ADS)

Kittelmann, T.; Klinkby, E.; Knudsen, E. B.; Willendrup, P.; Cai, X. X.; Kanaki, K.

2017-09-01

A binary format with lists of particle state information, for interchanging particles between various Monte Carlo simulation applications, is presented. Portable C code for file manipulation is made available to the scientific community, along with converters and plugins for several popular simulation packages.

Baseball Monte Carlo Style.

ERIC Educational Resources Information Center

Houser, Larry L.

1981-01-01

Monte Carlo methods are used to simulate activities in baseball such as a team's "hot streak" and a hitter's "batting slump." Student participation in such simulations is viewed as a useful method of giving pupils a better understanding of the probability concepts involved. (MP)

Properties of the two-dimensional heterogeneous Lennard-Jones dimers: An integral equation study

PubMed Central

Urbic, Tomaz

2016-01-01

Structural and thermodynamic properties of a planar heterogeneous soft dumbbell fluid are examined using Monte Carlo simulations and integral equation theory. Lennard-Jones particles of different sizes are the building blocks of the dimers. The site-site integral equation theory in two dimensions is used to calculate the site-site radial distribution functions and the thermodynamic properties. Obtained results are compared to Monte Carlo simulation data. The critical parameters for selected types of dimers were also estimated and the influence of the Lennard-Jones parameters was studied. We have also tested the correctness of the site-site integral equation theory using different closures. PMID:27875894

Molecular dynamics simulation of a piston driven shock wave in a hard sphere gas. Final Contractor ReportPh.D. Thesis

NASA Technical Reports Server (NTRS)

Woo, Myeung-Jouh; Greber, Isaac

1995-01-01

Molecular dynamics simulation is used to study the piston driven shock wave at Mach 1.5, 3, and 10. A shock tube, whose shape is a circular cylinder, is filled with hard sphere molecules having a Maxwellian thermal velocity distribution and zero mean velocity. The piston moves and a shock wave is generated. All collisions are specular, including those between the molecules and the computational boundaries, so that the shock development is entirely causal, with no imposed statistics. The structure of the generated shock is examined in detail, and the wave speed; profiles of density, velocity, and temperature; and shock thickness are determined. The results are compared with published results of other methods, especially the direct simulation Monte-Carlo method. Property profiles are similar to those generated by direct simulation Monte-Carlo method. The shock wave thicknesses are smaller than the direct simulation Monte-Carlo results, but larger than those of the other methods. Simulation of a shock wave, which is one-dimensional, is a severe test of the molecular dynamics method, which is always three-dimensional. A major challenge of the thesis is to examine the capability of the molecular dynamics methods by choosing a difficult task.

Monte Carlo simulations in Nuclear Medicine

NASA Astrophysics Data System (ADS)

Loudos, George K.

2007-11-01

Molecular imaging technologies provide unique abilities to localise signs of disease before symptoms appear, assist in drug testing, optimize and personalize therapy, and assess the efficacy of treatment regimes for different types of cancer. Monte Carlo simulation packages are used as an important tool for the optimal design of detector systems. In addition they have demonstrated potential to improve image quality and acquisition protocols. Many general purpose (MCNP, Geant4, etc) or dedicated codes (SimSET etc) have been developed aiming to provide accurate and fast results. Special emphasis will be given to GATE toolkit. The GATE code currently under development by the OpenGATE collaboration is the most accurate and promising code for performing realistic simulations. The purpose of this article is to introduce the non expert reader to the current status of MC simulations in nuclear medicine and briefly provide examples of current simulated systems, and present future challenges that include simulation of clinical studies and dosimetry applications.

Modeling the self-assembly of functionalized fullerenes on solid surfaces using Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Bubnis, Gregory J.

Since their discovery 25 years ago, carbon fullerenes have been widely studied for their unique physicochemical properties and for applications including organic electronics and photovoltaics. For these applications it is highly desirable for crystalline fullerene thin films to spontaneously self-assemble on surfaces. Accordingly, many studies have functionalized fullerenes with the aim of tailoring their intermolecular interactions and controlling interactions with the solid substrate. The success of these rational design approaches hinges on the subtle interplay of intermolecular forces and molecule-substrate interactions. Molecular modeling is well-suited to studying these interactions by directly simulating self-assembly. In this work, we consider three different fullerene functionalization approaches and for each approach we carry out Monte Carlo simulations of the self-assembly process. In all cases, we use a "coarse-grained" molecular representation that preserves the dominant physical interactions between molecules and maximizes computational efficiency. The first approach we consider is the traditional gold-thiolate SAM (self-assembled monolayer) strategy which tethers molecules to a gold substrate via covalent sulfur-gold bonds. For this we study an asymmetric fullerene thiolate bridged by a phenyl group. Clusters of 40 molecules are simulated on the Au(111) substrate at different temperatures and surface coverage densities. Fullerenes and S atoms are found to compete for Au(111) surface sites, and this competition prevents self-assembly of highly ordered monolayers. Next, we investigate self-assembled monolayers formed by fullerenes with hydrogen-bonding carboxylic acid substituents. We consider five molecules with different dimensions and symmetries. Monte Carlo cooling simulations are used to find the most stable solid structures of clusters adsorbed to Au(111). The results show cases where fullerene-Au(111) attraction, fullerene close-packing, and hydrogen-bonding interactions can cooperate to guide self-assembly or compete to hinder it. Finally, we consider three bis-fullerene molecules, each with a different "bridging group" covalently joining two fullerenes. To effectively study the competing "standing-up" and "lying-down" morphologies, we use Monte Carlo simulations in conjunction with replica exchange and force field biasing methods. For clusters adsorbed to smooth model surfaces, we determine free energy landscapes and demonstrate their utility for rationalizing and predicting self-assembly.

Effect of lag time distribution on the lag phase of bacterial growth - a Monte Carlo analysis

USDA-ARS?s Scientific Manuscript database

The objective of this study is to use Monte Carlo simulation to evaluate the effect of lag time distribution of individual bacterial cells incubated under isothermal conditions on the development of lag phase. The growth of bacterial cells of the same initial concentration and mean lag phase durati...

Recovery of Graded Response Model Parameters: A Comparison of Marginal Maximum Likelihood and Markov Chain Monte Carlo Estimation

ERIC Educational Resources Information Center

Kieftenbeld, Vincent; Natesan, Prathiba

2012-01-01

Markov chain Monte Carlo (MCMC) methods enable a fully Bayesian approach to parameter estimation of item response models. In this simulation study, the authors compared the recovery of graded response model parameters using marginal maximum likelihood (MML) and Gibbs sampling (MCMC) under various latent trait distributions, test lengths, and…

OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN TUNGSTEN SUBJECTED TO NEUTRON FLUX WITH PKA SPECTRUM CORRESPONDING TO THE HFIR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2015-12-31

The objective of this work is to study the damage accumulation in pure tungsten (W) subjected to neutron bombardment with a primary knock-on atom (PKA) spectrum corresponding to the High Flux Isotope Reactor (HFIR), using the object kinetic Monte Carlo (OKMC) method.

Instrumental resolution of the chopper spectrometer 4SEASONS evaluated by Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Kajimoto, Ryoichi; Sato, Kentaro; Inamura, Yasuhiro; Fujita, Masaki

2018-05-01

We performed simulations of the resolution function of the 4SEASONS spectrometer at J-PARC by using the Monte Carlo simulation package McStas. The simulations showed reasonably good agreement with analytical calculations of energy and momentum resolutions by using a simplified description. We implemented new functionalities in Utsusemi, the standard data analysis tool used in 4SEASONS, to enable visualization of the simulated resolution function and predict its shape for specific experimental configurations.

OBJECT KINETIC MONTE CARLO SIMULATIONS OF MICROSTRUCTURE EVOLUTION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2013-09-30

The objective is to report the development of the flexible object kinetic Monte Carlo (OKMC) simulation code KSOME (kinetic simulation of microstructure evolution) which can be used to simulate microstructure evolution of complex systems under irradiation. In this report we briefly describe the capabilities of KSOME and present preliminary results for short term annealing of single cascades in tungsten at various primary-knock-on atom (PKA) energies and temperatures.

High-resolution Monte Carlo simulation of flow and conservative transport in heterogeneous porous media: 2. Transport results

USGS Publications Warehouse

Naff, R.L.; Haley, D.F.; Sudicky, E.A.

1998-01-01

In this, the second of two papers concerned with the use of numerical simulation to examine flow and transport parameters in heterogeneous porous media via Monte Carlo methods, results from the transport aspect of these simulations are reported on. Transport simulations contained herein assume a finite pulse input of conservative tracer, and the numerical technique endeavors to realistically simulate tracer spreading as the cloud moves through a heterogeneous medium. Medium heterogeneity is limited to the hydraulic conductivity field, and generation of this field assumes that the hydraulic-conductivity process is second-order stationary. Methods of estimating cloud moments, and the interpretation of these moments, are discussed. Techniques for estimation of large-time macrodispersivities from cloud second-moment data, and for the approximation of the standard errors associated with these macrodispersivities, are also presented. These moment and macrodispersivity estimation techniques were applied to tracer clouds resulting from transport scenarios generated by specific Monte Carlo simulations. Where feasible, moments and macrodispersivities resulting from the Monte Carlo simulations are compared with first- and second-order perturbation analyses. Some limited results concerning the possible ergodic nature of these simulations, and the presence of non-Gaussian behavior of the mean cloud, are reported on as well.

Preliminary Dynamic Feasibility and Analysis of a Spherical, Wind-Driven (Tumbleweed), Martian Rover

NASA Technical Reports Server (NTRS)

Flick, John J.; Toniolo, Matthew D.

2005-01-01

The process and findings are presented from a preliminary feasibility study examining the dynamics characteristics of a spherical wind-driven (or Tumbleweed) rover, which is intended for exploration of the Martian surface. The results of an initial feasibility study involving several worst-case mobility situations that a Tumbleweed rover might encounter on the surface of Mars are discussed. Additional topics include the evaluation of several commercially available analysis software packages that were examined as possible platforms for the development of a Monte Carlo Tumbleweed mission simulation tool. This evaluation lead to the development of the Mars Tumbleweed Monte Carlo Simulator (or Tumbleweed Simulator) using the Vortex physics software package from CM-Labs, Inc. Discussions regarding the development and evaluation of the Tumbleweed Simulator, as well as the results of a preliminary analysis using the tool are also presented. Finally, a brief conclusions section is presented.

Structure of spherical electric double layers with fully asymmetric electrolytes: a systematic study by Monte Carlo simulations and density functional theory.

PubMed

Patra, Chandra N

2014-11-14

A systematic investigation of the spherical electric double layers with the electrolytes having size as well as charge asymmetry is carried out using density functional theory and Monte Carlo simulations. The system is considered within the primitive model, where the macroion is a structureless hard spherical colloid, the small ions as charged hard spheres of different size, and the solvent is represented as a dielectric continuum. The present theory approximates the hard sphere part of the one particle correlation function using a weighted density approach whereas a perturbation expansion around the uniform fluid is applied to evaluate the ionic contribution. The theory is in quantitative agreement with Monte Carlo simulation for the density and the mean electrostatic potential profiles over a wide range of electrolyte concentrations, surface charge densities, valence of small ions, and macroion sizes. The theory provides distinctive evidence of charge and size correlations within the electrode-electrolyte interface in spherical geometry.

Kinetic Monte Carlo (kMC) simulation of carbon co-implant on pre-amorphization process.

PubMed

Park, Soonyeol; Cho, Bumgoo; Yang, Seungsu; Won, Taeyoung

2010-05-01

We report our kinetic Monte Carlo (kMC) study of the effect of carbon co-implant on the pre-amorphization implant (PAL) process. We employed BCA (Binary Collision Approximation) approach for the acquisition of the initial as-implant dopant profile and kMC method for the simulation of diffusion process during the annealing process. The simulation results implied that carbon co-implant suppresses the boron diffusion due to the recombination with interstitials. Also, we could compare the boron diffusion with carbon diffusion by calculating carbon reaction with interstitial. And we can find that boron diffusion is affected from the carbon co-implant energy by enhancing the trapping of interstitial between boron and interstitial.

SCOUT: A Fast Monte-Carlo Modeling Tool of Scintillation Camera Output

PubMed Central

Hunter, William C. J.; Barrett, Harrison H.; Lewellen, Thomas K.; Miyaoka, Robert S.; Muzi, John P.; Li, Xiaoli; McDougald, Wendy; MacDonald, Lawrence R.

2011-01-01

We have developed a Monte-Carlo photon-tracking and readout simulator called SCOUT to study the stochastic behavior of signals output from a simplified rectangular scintillation-camera design. SCOUT models the salient processes affecting signal generation, transport, and readout. Presently, we compare output signal statistics from SCOUT to experimental results for both a discrete and a monolithic camera. We also benchmark the speed of this simulation tool and compare it to existing simulation tools. We find this modeling tool to be relatively fast and predictive of experimental results. Depending on the modeled camera geometry, we found SCOUT to be 4 to 140 times faster than other modeling tools. PMID:22072297

SCOUT: a fast Monte-Carlo modeling tool of scintillation camera output†

PubMed Central

Hunter, William C J; Barrett, Harrison H.; Muzi, John P.; McDougald, Wendy; MacDonald, Lawrence R.; Miyaoka, Robert S.; Lewellen, Thomas K.

2013-01-01

We have developed a Monte-Carlo photon-tracking and readout simulator called SCOUT to study the stochastic behavior of signals output from a simplified rectangular scintillation-camera design. SCOUT models the salient processes affecting signal generation, transport, and readout of a scintillation camera. Presently, we compare output signal statistics from SCOUT to experimental results for both a discrete and a monolithic camera. We also benchmark the speed of this simulation tool and compare it to existing simulation tools. We find this modeling tool to be relatively fast and predictive of experimental results. Depending on the modeled camera geometry, we found SCOUT to be 4 to 140 times faster than other modeling tools. PMID:23640136

Commissioning of a Varian Clinac iX 6 MV photon beam using Monte Carlo simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dirgayussa, I Gde Eka, E-mail: ekadirgayussa@gmail.com; Yani, Sitti; Haryanto, Freddy, E-mail: freddy@fi.itb.ac.id

2015-09-30

Monte Carlo modelling of a linear accelerator is the first and most important step in Monte Carlo dose calculations in radiotherapy. Monte Carlo is considered today to be the most accurate and detailed calculation method in different fields of medical physics. In this research, we developed a photon beam model for Varian Clinac iX 6 MV equipped with MilleniumMLC120 for dose calculation purposes using BEAMnrc/DOSXYZnrc Monte Carlo system based on the underlying EGSnrc particle transport code. Monte Carlo simulation for this commissioning head LINAC divided in two stages are design head Linac model using BEAMnrc, characterize this model using BEAMDPmore » and analyze the difference between simulation and measurement data using DOSXYZnrc. In the first step, to reduce simulation time, a virtual treatment head LINAC was built in two parts (patient-dependent component and patient-independent component). The incident electron energy varied 6.1 MeV, 6.2 MeV and 6.3 MeV, 6.4 MeV, and 6.6 MeV and the FWHM (full width at half maximum) of source is 1 mm. Phase-space file from the virtual model characterized using BEAMDP. The results of MC calculations using DOSXYZnrc in water phantom are percent depth doses (PDDs) and beam profiles at depths 10 cm were compared with measurements. This process has been completed if the dose difference of measured and calculated relative depth-dose data along the central-axis and dose profile at depths 10 cm is ≤ 5%. The effect of beam width on percentage depth doses and beam profiles was studied. Results of the virtual model were in close agreement with measurements in incident energy electron 6.4 MeV. Our results showed that photon beam width could be tuned using large field beam profile at the depth of maximum dose. The Monte Carlo model developed in this study accurately represents the Varian Clinac iX with millennium MLC 120 leaf and can be used for reliable patient dose calculations. In this commissioning process, the good criteria of dose difference in PDD and dose profiles were achieve using incident electron energy 6.4 MeV.« less

Monte Carlo charged-particle tracking and energy deposition on a Lagrangian mesh.

PubMed

Yuan, J; Moses, G A; McKenty, P W

2005-10-01

A Monte Carlo algorithm for alpha particle tracking and energy deposition on a cylindrical computational mesh in a Lagrangian hydrodynamics code used for inertial confinement fusion (ICF) simulations is presented. The straight line approximation is used to follow propagation of "Monte Carlo particles" which represent collections of alpha particles generated from thermonuclear deuterium-tritium (DT) reactions. Energy deposition in the plasma is modeled by the continuous slowing down approximation. The scheme addresses various aspects arising in the coupling of Monte Carlo tracking with Lagrangian hydrodynamics; such as non-orthogonal severely distorted mesh cells, particle relocation on the moving mesh and particle relocation after rezoning. A comparison with the flux-limited multi-group diffusion transport method is presented for a polar direct drive target design for the National Ignition Facility. Simulations show the Monte Carlo transport method predicts about earlier ignition than predicted by the diffusion method, and generates higher hot spot temperature. Nearly linear speed-up is achieved for multi-processor parallel simulations.

NEMA NU 4-2008 validation and applications of the PET-SORTEO Monte Carlo simulations platform for the geometry of the Inveon PET preclinical scanner

NASA Astrophysics Data System (ADS)

Boisson, F.; Wimberley, C. J.; Lehnert, W.; Zahra, D.; Pham, T.; Perkins, G.; Hamze, H.; Gregoire, M.-C.; Reilhac, A.

2013-10-01

Monte Carlo-based simulation of positron emission tomography (PET) data plays a key role in the design and optimization of data correction and processing methods. Our first aim was to adapt and configure the PET-SORTEO Monte Carlo simulation program for the geometry of the widely distributed Inveon PET preclinical scanner manufactured by Siemens Preclinical Solutions. The validation was carried out against actual measurements performed on the Inveon PET scanner at the Australian Nuclear Science and Technology Organisation in Australia and at the Brain & Mind Research Institute and by strictly following the NEMA NU 4-2008 standard. The comparison of simulated and experimental performance measurements included spatial resolution, sensitivity, scatter fraction and count rates, image quality and Derenzo phantom studies. Results showed that PET-SORTEO reliably reproduces the performances of this Inveon preclinical system. In addition, imaging studies showed that the PET-SORTEO simulation program provides raw data for the Inveon scanner that can be fully corrected and reconstructed using the same programs as for the actual data. All correction techniques (attenuation, scatter, randoms, dead-time, and normalization) can be applied on the simulated data leading to fully quantitative reconstructed images. In the second part of the study, we demonstrated its ability to generate fast and realistic biological studies. PET-SORTEO is a workable and reliable tool that can be used, in a classical way, to validate and/or optimize a single PET data processing step such as a reconstruction method. However, we demonstrated that by combining a realistic simulated biological study ([11C]Raclopride here) involving different condition groups, simulation allows one also to assess and optimize the data correction, reconstruction and data processing line flow as a whole, specifically for each biological study, which is our ultimate intent.

A Monte Carlo method using octree structure in photon and electron transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ogawa, K.; Maeda, S.

Most of the early Monte Carlo calculations in medical physics were used to calculate absorbed dose distributions, and detector responses and efficiencies. Recently, data acquisition in Single Photon Emission CT (SPECT) has been simulated by a Monte Carlo method to evaluate scatter photons generated in a human body and a collimator. Monte Carlo simulations in SPECT data acquisition are generally based on the transport of photons only because the photons being simulated are low energy, and therefore the bremsstrahlung productions by the electrons generated are negligible. Since the transport calculation of photons without electrons is much simpler than that withmore » electrons, it is possible to accomplish the high-speed simulation in a simple object with one medium. Here, object description is important in performing the photon and/or electron transport using a Monte Carlo method efficiently. The authors propose a new description method using an octree representation of an object. Thus even if the boundaries of each medium are represented accurately, high-speed calculation of photon transport can be accomplished because the number of voxels is much fewer than that of the voxel-based approach which represents an object by a union of the voxels of the same size. This Monte Carlo code using the octree representation of an object first establishes the simulation geometry by reading octree string, which is produced by forming an octree structure from a set of serial sections for the object before the simulation; then it transports photons in the geometry. Using the code, if the user just prepares a set of serial sections for the object in which he or she wants to simulate photon trajectories, he or she can perform the simulation automatically using the suboptimal geometry simplified by the octree representation without forming the optimal geometry by handwriting.« less

Fast multipurpose Monte Carlo simulation for proton therapy using multi- and many-core CPU architectures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Souris, Kevin, E-mail: kevin.souris@uclouvain.be; Lee, John Aldo; Sterpin, Edmond

2016-04-15

Purpose: Accuracy in proton therapy treatment planning can be improved using Monte Carlo (MC) simulations. However the long computation time of such methods hinders their use in clinical routine. This work aims to develop a fast multipurpose Monte Carlo simulation tool for proton therapy using massively parallel central processing unit (CPU) architectures. Methods: A new Monte Carlo, called MCsquare (many-core Monte Carlo), has been designed and optimized for the last generation of Intel Xeon processors and Intel Xeon Phi coprocessors. These massively parallel architectures offer the flexibility and the computational power suitable to MC methods. The class-II condensed history algorithmmore » of MCsquare provides a fast and yet accurate method of simulating heavy charged particles such as protons, deuterons, and alphas inside voxelized geometries. Hard ionizations, with energy losses above a user-specified threshold, are simulated individually while soft events are regrouped in a multiple scattering theory. Elastic and inelastic nuclear interactions are sampled from ICRU 63 differential cross sections, thereby allowing for the computation of prompt gamma emission profiles. MCsquare has been benchmarked with the GATE/GEANT4 Monte Carlo application for homogeneous and heterogeneous geometries. Results: Comparisons with GATE/GEANT4 for various geometries show deviations within 2%–1 mm. In spite of the limited memory bandwidth of the coprocessor simulation time is below 25 s for 10{sup 7} primary 200 MeV protons in average soft tissues using all Xeon Phi and CPU resources embedded in a single desktop unit. Conclusions: MCsquare exploits the flexibility of CPU architectures to provide a multipurpose MC simulation tool. Optimized code enables the use of accurate MC calculation within a reasonable computation time, adequate for clinical practice. MCsquare also simulates prompt gamma emission and can thus be used also for in vivo range verification.« less

Monte Carlo simulations of the properties and structure of hexadecyltrimethylammonium chloride micelles of various shapes in aqueous-salt solutions

NASA Astrophysics Data System (ADS)

Burov, S. V.; Piotrovskaya, E. M.

2006-08-01

The thermodynamic and structural properties of spherical and cylindrical hexadecyltrimethylammonium chloride micelles in water and a solution of sodium benzoate were studied by the Monte Carlo method. The local densities of particles in the systems, orientations of benzoate ions, two-particle distribution functions, and the influence of sodium benzoate admixtures on the properties and structure of micellar solutions were studied.

A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies

DOE PAGES

Hoffmann, Max J.; Bligaard, Thomas

2018-01-22

Here, mean-field microkinetic models in combination with Brønsted–Evans–Polanyi like scaling relations have proven highly successful in identifying catalyst materials with good or promising reactivity and selectivity. Analysis of the microkinetic model by means of lattice kinetic Monte Carlo promises a faithful description of a range of atomistic features involving short-range ordering of species in the vicinity of an active site. In this paper, we use the “fruit fly” example reaction of CO oxidation on fcc(111) transition and coinage metals to motivate and develop a lattice kinetic Monte Carlo solver suitable for the numerically challenging case of vastly disparate rate constants.more » As a result, we show that for the case of infinitely fast diffusion and absence of adsorbate-adsorbate interaction it is, in fact, possible to match the prediction of the mean-field-theory method and the lattice kinetic Monte Carlo method. As a corollary, we conclude that lattice kinetic Monte Carlo simulations of surface chemical reactions are most likely to provide additional insight over mean-field simulations if diffusion limitations or adsorbate–adsorbate interactions have a significant influence on the mixing of the adsorbates.« less

A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoffmann, Max J.; Bligaard, Thomas

Here, mean-field microkinetic models in combination with Brønsted–Evans–Polanyi like scaling relations have proven highly successful in identifying catalyst materials with good or promising reactivity and selectivity. Analysis of the microkinetic model by means of lattice kinetic Monte Carlo promises a faithful description of a range of atomistic features involving short-range ordering of species in the vicinity of an active site. In this paper, we use the “fruit fly” example reaction of CO oxidation on fcc(111) transition and coinage metals to motivate and develop a lattice kinetic Monte Carlo solver suitable for the numerically challenging case of vastly disparate rate constants.more » As a result, we show that for the case of infinitely fast diffusion and absence of adsorbate-adsorbate interaction it is, in fact, possible to match the prediction of the mean-field-theory method and the lattice kinetic Monte Carlo method. As a corollary, we conclude that lattice kinetic Monte Carlo simulations of surface chemical reactions are most likely to provide additional insight over mean-field simulations if diffusion limitations or adsorbate–adsorbate interactions have a significant influence on the mixing of the adsorbates.« less

Validation of a Monte Carlo simulation of the Inveon PET scanner using GATE

NASA Astrophysics Data System (ADS)

Lu, Lijun; Zhang, Houjin; Bian, Zhaoying; Ma, Jianhua; Feng, Qiangjin; Chen, Wufan

2016-08-01

The purpose of this study is to validate the application of GATE (Geant4 Application for Tomographic Emission) Monte Carlo simulation toolkit in order to model the performance characteristics of Siemens Inveon small animal PET system. The simulation results were validated against experimental/published data in accordance with the NEMA NU-4 2008 protocol for standardized evaluation of spatial resolution, sensitivity, scatter fraction (SF) and noise equivalent counting rate (NECR) of a preclinical PET system. An agreement of less than 18% was obtained between the radial, tangential and axial spatial resolutions of the simulated and experimental results. The simulated peak NECR of mouse-size phantom agreed with the experimental result, while for the rat-size phantom simulated value was higher than experimental result. The simulated and experimental SFs of mouse- and rat- size phantom both reached an agreement of less than 2%. It has been shown the feasibility of our GATE model to accurately simulate, within certain limits, all major performance characteristics of Inveon PET system.

The effect of voxel size on dose distribution in Varian Clinac iX 6 MV photon beam using Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Yani, Sitti; Dirgayussa, I. Gde E.; Rhani, Moh. Fadhillah; Haryanto, Freddy; Arif, Idam

2015-09-01

Recently, Monte Carlo (MC) calculation method has reported as the most accurate method of predicting dose distributions in radiotherapy. The MC code system (especially DOSXYZnrc) has been used to investigate the different voxel (volume elements) sizes effect on the accuracy of dose distributions. To investigate this effect on dosimetry parameters, calculations were made with three different voxel sizes. The effects were investigated with dose distribution calculations for seven voxel sizes: 1 × 1 × 0.1 cm3, 1 × 1 × 0.5 cm3, and 1 × 1 × 0.8 cm3. The 1 × 109 histories were simulated in order to get statistical uncertainties of 2%. This simulation takes about 9-10 hours to complete. Measurements are made with field sizes 10 × 10 cm2 for the 6 MV photon beams with Gaussian intensity distribution FWHM 0.1 cm and SSD 100.1 cm. MC simulated and measured dose distributions in a water phantom. The output of this simulation i.e. the percent depth dose and dose profile in dmax from the three sets of calculations are presented and comparisons are made with the experiment data from TTSH (Tan Tock Seng Hospital, Singapore) in 0-5 cm depth. Dose that scored in voxels is a volume averaged estimate of the dose at the center of a voxel. The results in this study show that the difference between Monte Carlo simulation and experiment data depend on the voxel size both for percent depth dose (PDD) and profile dose. PDD scan on Z axis (depth) of water phantom, the big difference obtain in the voxel size 1 × 1 × 0.8 cm3 about 17%. In this study, the profile dose focused on high gradient dose area. Profile dose scan on Y axis and the big difference get in the voxel size 1 × 1 × 0.1 cm3 about 12%. This study demonstrated that the arrange voxel in Monte Carlo simulation becomes important.

Monte Carlo Methodology Serves Up a Software Success

NASA Technical Reports Server (NTRS)

2003-01-01

Widely used for the modeling of gas flows through the computation of the motion and collisions of representative molecules, the Direct Simulation Monte Carlo method has become the gold standard for producing research and engineering predictions in the field of rarefied gas dynamics. Direct Simulation Monte Carlo was first introduced in the early 1960s by Dr. Graeme Bird, a professor at the University of Sydney, Australia. It has since proved to be a valuable tool to the aerospace and defense industries in providing design and operational support data, as well as flight data analysis. In 2002, NASA brought to the forefront a software product that maintains the same basic physics formulation of Dr. Bird's method, but provides effective modeling of complex, three-dimensional, real vehicle simulations and parallel processing capabilities to handle additional computational requirements, especially in areas where computational fluid dynamics (CFD) is not applicable. NASA's Direct Simulation Monte Carlo Analysis Code (DAC) software package is now considered the Agency s premier high-fidelity simulation tool for predicting vehicle aerodynamics and aerothermodynamic environments in rarified, or low-density, gas flows.

Theory for the three-dimensional Mercedes-Benz model of water.

PubMed

Bizjak, Alan; Urbic, Tomaz; Vlachy, Vojko; Dill, Ken A

2009-11-21

The two-dimensional Mercedes-Benz (MB) model of water has been widely studied, both by Monte Carlo simulations and by integral equation methods. Here, we study the three-dimensional (3D) MB model. We treat water as spheres that interact through Lennard-Jones potentials and through a tetrahedral Gaussian hydrogen bonding function. As the "right answer," we perform isothermal-isobaric Monte Carlo simulations on the 3D MB model for different pressures and temperatures. The purpose of this work is to develop and test Wertheim's Ornstein-Zernike integral equation and thermodynamic perturbation theories. The two analytical approaches are orders of magnitude more efficient than the Monte Carlo simulations. The ultimate goal is to find statistical mechanical theories that can efficiently predict the properties of orientationally complex molecules, such as water. Also, here, the 3D MB model simply serves as a useful workbench for testing such analytical approaches. For hot water, the analytical theories give accurate agreement with the computer simulations. For cold water, the agreement is not as good. Nevertheless, these approaches are qualitatively consistent with energies, volumes, heat capacities, compressibilities, and thermal expansion coefficients versus temperature and pressure. Such analytical approaches offer a promising route to a better understanding of water and also the aqueous solvation.

Theory for the three-dimensional Mercedes-Benz model of water

PubMed Central

Bizjak, Alan; Urbic, Tomaz; Vlachy, Vojko; Dill, Ken A.

2009-01-01

The two-dimensional Mercedes-Benz (MB) model of water has been widely studied, both by Monte Carlo simulations and by integral equation methods. Here, we study the three-dimensional (3D) MB model. We treat water as spheres that interact through Lennard-Jones potentials and through a tetrahedral Gaussian hydrogen bonding function. As the “right answer,” we perform isothermal-isobaric Monte Carlo simulations on the 3D MB model for different pressures and temperatures. The purpose of this work is to develop and test Wertheim’s Ornstein–Zernike integral equation and thermodynamic perturbation theories. The two analytical approaches are orders of magnitude more efficient than the Monte Carlo simulations. The ultimate goal is to find statistical mechanical theories that can efficiently predict the properties of orientationally complex molecules, such as water. Also, here, the 3D MB model simply serves as a useful workbench for testing such analytical approaches. For hot water, the analytical theories give accurate agreement with the computer simulations. For cold water, the agreement is not as good. Nevertheless, these approaches are qualitatively consistent with energies, volumes, heat capacities, compressibilities, and thermal expansion coefficients versus temperature and pressure. Such analytical approaches offer a promising route to a better understanding of water and also the aqueous solvation. PMID:19929057

Theory for the three-dimensional Mercedes-Benz model of water

NASA Astrophysics Data System (ADS)

Bizjak, Alan; Urbic, Tomaz; Vlachy, Vojko; Dill, Ken A.

2009-11-01

The two-dimensional Mercedes-Benz (MB) model of water has been widely studied, both by Monte Carlo simulations and by integral equation methods. Here, we study the three-dimensional (3D) MB model. We treat water as spheres that interact through Lennard-Jones potentials and through a tetrahedral Gaussian hydrogen bonding function. As the "right answer," we perform isothermal-isobaric Monte Carlo simulations on the 3D MB model for different pressures and temperatures. The purpose of this work is to develop and test Wertheim's Ornstein-Zernike integral equation and thermodynamic perturbation theories. The two analytical approaches are orders of magnitude more efficient than the Monte Carlo simulations. The ultimate goal is to find statistical mechanical theories that can efficiently predict the properties of orientationally complex molecules, such as water. Also, here, the 3D MB model simply serves as a useful workbench for testing such analytical approaches. For hot water, the analytical theories give accurate agreement with the computer simulations. For cold water, the agreement is not as good. Nevertheless, these approaches are qualitatively consistent with energies, volumes, heat capacities, compressibilities, and thermal expansion coefficients versus temperature and pressure. Such analytical approaches offer a promising route to a better understanding of water and also the aqueous solvation.

MO-FG-BRA-01: 4D Monte Carlo Simulations for Verification of Dose Delivered to a Moving Anatomy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gholampourkashi, S; Cygler, J E.; The Ottawa Hospital Cancer Centre, Ottawa, ON

Purpose: To validate 4D Monte Carlo (MC) simulations of dose delivery by an Elekta Agility linear accelerator to a moving phantom. Methods: Monte Carlo simulations were performed using the 4DdefDOSXYZnrc/EGSnrc user code which samples a new geometry for each incident particle and calculates the dose in a continuously moving anatomy. A Quasar respiratory motion phantom with a lung insert containing a 3 cm diameter tumor was used for dose measurements on an Elekta Agility linac with the phantom in stationary and moving states. Dose to the center of tumor was measured using calibrated EBT3 film and the RADPOS 4D dosimetrymore » system. A VMAT plan covering the tumor was created on the static CT scan of the phantom using Monaco V.5.10.02. A validated BEAMnrc model of our Elekta Agility linac was used for Monte Carlo simulations on stationary and moving anatomies. To compare the planned and delivered doses, linac log files recorded during measurements were used for the simulations. For 4D simulations, deformation vectors that modeled the rigid translation of the lung insert were generated as input to the 4DdefDOSXYZnrc code as well as the phantom motion trace recorded with RADPOS during the measurements. Results: Monte Carlo simulations and film measurements were found to agree within 2mm/2% for 97.7% of points in the film in the static phantom and 95.5% in the moving phantom. Dose values based on film and RADPOS measurements are within 2% of each other and within 2σ of experimental uncertainties with respect to simulations. Conclusion: Our 4D Monte Carlo simulation using the defDOSXYZnrc code accurately calculates dose delivered to a moving anatomy. Future work will focus on more investigation of VMAT delivery on a moving phantom to improve the agreement between simulation and measurements, as well as establishing the accuracy of our method in a deforming anatomy. This work was supported by the Ontario Consortium of Adaptive Interventions in Radiation Oncology (OCAIRO), funded by the Ontario Research Fund Research Excellence program.« less

Effect of the multiple scattering of electrons in Monte Carlo simulation of LINACS.

PubMed

Vilches, Manuel; García-Pareja, Salvador; Guerrero, Rafael; Anguiano, Marta; Lallena, Antonio M

2008-01-01

Results obtained from Monte Carlo simulations of the transport of electrons in thin slabs of dense material media and air slabs with different widths are analyzed. Various general purpose Monte Carlo codes have been used: PENELOPE, GEANT3, GEANT4, EGSNRC, MCNPX. Non-negligible differences between the angular and radial distributions after the slabs have been found. The effects of these differences on the depth doses measured in water are also discussed.

Accelerating Monte Carlo simulations of photon transport in a voxelized geometry using a massively parallel graphics processing unit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Badal, Andreu; Badano, Aldo

Purpose: It is a known fact that Monte Carlo simulations of radiation transport are computationally intensive and may require long computing times. The authors introduce a new paradigm for the acceleration of Monte Carlo simulations: The use of a graphics processing unit (GPU) as the main computing device instead of a central processing unit (CPU). Methods: A GPU-based Monte Carlo code that simulates photon transport in a voxelized geometry with the accurate physics models from PENELOPE has been developed using the CUDA programming model (NVIDIA Corporation, Santa Clara, CA). Results: An outline of the new code and a sample x-raymore » imaging simulation with an anthropomorphic phantom are presented. A remarkable 27-fold speed up factor was obtained using a GPU compared to a single core CPU. Conclusions: The reported results show that GPUs are currently a good alternative to CPUs for the simulation of radiation transport. Since the performance of GPUs is currently increasing at a faster pace than that of CPUs, the advantages of GPU-based software are likely to be more pronounced in the future.« less

PRELIMINARY COUPLING OF THE MONTE CARLO CODE OPENMC AND THE MULTIPHYSICS OBJECT-ORIENTED SIMULATION ENVIRONMENT (MOOSE) FOR ANALYZING DOPPLER FEEDBACK IN MONTE CARLO SIMULATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matthew Ellis; Derek Gaston; Benoit Forget

In recent years the use of Monte Carlo methods for modeling reactors has become feasible due to the increasing availability of massively parallel computer systems. One of the primary challenges yet to be fully resolved, however, is the efficient and accurate inclusion of multiphysics feedback in Monte Carlo simulations. The research in this paper presents a preliminary coupling of the open source Monte Carlo code OpenMC with the open source Multiphysics Object-Oriented Simulation Environment (MOOSE). The coupling of OpenMC and MOOSE will be used to investigate efficient and accurate numerical methods needed to include multiphysics feedback in Monte Carlo codes.more » An investigation into the sensitivity of Doppler feedback to fuel temperature approximations using a two dimensional 17x17 PWR fuel assembly is presented in this paper. The results show a functioning multiphysics coupling between OpenMC and MOOSE. The coupling utilizes Functional Expansion Tallies to accurately and efficiently transfer pin power distributions tallied in OpenMC to unstructured finite element meshes used in MOOSE. The two dimensional PWR fuel assembly case also demonstrates that for a simplified model the pin-by-pin doppler feedback can be adequately replicated by scaling a representative pin based on pin relative powers.« less

Combining Heterogeneous Correlation Matrices: Simulation Analysis of Fixed-Effects Methods

ERIC Educational Resources Information Center

Hafdahl, Adam R.

2008-01-01

Monte Carlo studies of several fixed-effects methods for combining and comparing correlation matrices have shown that two refinements improve estimation and inference substantially. With rare exception, however, these simulations have involved homogeneous data analyzed using conditional meta-analytic procedures. The present study builds on…

Comparison of effects of copropagated and precomputed atmosphere profiles on Monte Carlo trajectory simulation

NASA Technical Reports Server (NTRS)

Queen, Eric M.; Omara, Thomas M.

1990-01-01

A realization of a stochastic atmosphere model for use in simulations is presented. The model provides pressure, density, temperature, and wind velocity as a function of latitude, longitude, and altitude, and is implemented in a three degree of freedom simulation package. This implementation is used in the Monte Carlo simulation of an aeroassisted orbital transfer maneuver and results are compared to those of a more traditional approach.

Acceleration of Monte Carlo simulation of photon migration in complex heterogeneous media using Intel many-integrated core architecture.

PubMed

Gorshkov, Anton V; Kirillin, Mikhail Yu

2015-08-01

Over two decades, the Monte Carlo technique has become a gold standard in simulation of light propagation in turbid media, including biotissues. Technological solutions provide further advances of this technique. The Intel Xeon Phi coprocessor is a new type of accelerator for highly parallel general purpose computing, which allows execution of a wide range of applications without substantial code modification. We present a technical approach of porting our previously developed Monte Carlo (MC) code for simulation of light transport in tissues to the Intel Xeon Phi coprocessor. We show that employing the accelerator allows reducing computational time of MC simulation and obtaining simulation speed-up comparable to GPU. We demonstrate the performance of the developed code for simulation of light transport in the human head and determination of the measurement volume in near-infrared spectroscopy brain sensing.

ME(SSY)**2: Monte Carlo Code for Star Cluster Simulations

NASA Astrophysics Data System (ADS)

Freitag, Marc Dewi

2013-02-01

ME(SSY)**2 stands for “Monte-carlo Experiments with Spherically SYmmetric Stellar SYstems." This code simulates the long term evolution of spherical clusters of stars; it was devised specifically to treat dense galactic nuclei. It is based on the pioneering Monte Carlo scheme proposed by Hénon in the 70's and includes all relevant physical ingredients (2-body relaxation, stellar mass spectrum, collisions, tidal disruption, ldots). It is basically a Monte Carlo resolution of the Fokker-Planck equation. It can cope with any stellar mass spectrum or velocity distribution. Being a particle-based method, it also allows one to take stellar collisions into account in a very realistic way. This unique code, featuring most important physical processes, allows million particle simulations, spanning a Hubble time, in a few CPU days on standard personal computers and provides a wealth of data only rivalized by N-body simulations. The current version of the software requires the use of routines from the "Numerical Recipes in Fortran 77" (http://www.nrbook.com/a/bookfpdf.php).

Data decomposition of Monte Carlo particle transport simulations via tally servers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Romano, Paul K.; Siegel, Andrew R.; Forget, Benoit

An algorithm for decomposing large tally data in Monte Carlo particle transport simulations is developed, analyzed, and implemented in a continuous-energy Monte Carlo code, OpenMC. The algorithm is based on a non-overlapping decomposition of compute nodes into tracking processors and tally servers. The former are used to simulate the movement of particles through the domain while the latter continuously receive and update tally data. A performance model for this approach is developed, suggesting that, for a range of parameters relevant to LWR analysis, the tally server algorithm should perform with minimal overhead on contemporary supercomputers. An implementation of the algorithmmore » in OpenMC is then tested on the Intrepid and Titan supercomputers, supporting the key predictions of the model over a wide range of parameters. We thus conclude that the tally server algorithm is a successful approach to circumventing classical on-node memory constraints en route to unprecedentedly detailed Monte Carlo reactor simulations.« less

Path integral Monte Carlo and the electron gas

NASA Astrophysics Data System (ADS)

Brown, Ethan W.

Path integral Monte Carlo is a proven method for accurately simulating quantum mechanical systems at finite-temperature. By stochastically sampling Feynman's path integral representation of the quantum many-body density matrix, path integral Monte Carlo includes non-perturbative effects like thermal fluctuations and particle correlations in a natural way. Over the past 30 years, path integral Monte Carlo has been successfully employed to study the low density electron gas, high-pressure hydrogen, and superfluid helium. For systems where the role of Fermi statistics is important, however, traditional path integral Monte Carlo simulations have an exponentially decreasing efficiency with decreased temperature and increased system size. In this thesis, we work towards improving this efficiency, both through approximate and exact methods, as specifically applied to the homogeneous electron gas. We begin with a brief overview of the current state of atomic simulations at finite-temperature before we delve into a pedagogical review of the path integral Monte Carlo method. We then spend some time discussing the one major issue preventing exact simulation of Fermi systems, the sign problem. Afterwards, we introduce a way to circumvent the sign problem in PIMC simulations through a fixed-node constraint. We then apply this method to the homogeneous electron gas at a large swatch of densities and temperatures in order to map out the warm-dense matter regime. The electron gas can be a representative model for a host of real systems, from simple medals to stellar interiors. However, its most common use is as input into density functional theory. To this end, we aim to build an accurate representation of the electron gas from the ground state to the classical limit and examine its use in finite-temperature density functional formulations. The latter half of this thesis focuses on possible routes beyond the fixed-node approximation. As a first step, we utilize the variational principle inherent in the path integral Monte Carlo method to optimize the nodal surface. By using a ansatz resembling a free particle density matrix, we make a unique connection between a nodal effective mass and the traditional effective mass of many-body quantum theory. We then propose and test several alternate nodal ansatzes and apply them to single atomic systems. Finally, we propose a method to tackle the sign problem head on, by leveraging the relatively simple structure of permutation space. Using this method, we find we can perform exact simulations this of the electron gas and 3He that were previously impossible.

Hypothesis testing of scientific Monte Carlo calculations.

PubMed

Wallerberger, Markus; Gull, Emanuel

2017-11-01

The steadily increasing size of scientific Monte Carlo simulations and the desire for robust, correct, and reproducible results necessitates rigorous testing procedures for scientific simulations in order to detect numerical problems and programming bugs. However, the testing paradigms developed for deterministic algorithms have proven to be ill suited for stochastic algorithms. In this paper we demonstrate explicitly how the technique of statistical hypothesis testing, which is in wide use in other fields of science, can be used to devise automatic and reliable tests for Monte Carlo methods, and we show that these tests are able to detect some of the common problems encountered in stochastic scientific simulations. We argue that hypothesis testing should become part of the standard testing toolkit for scientific simulations.

Hypothesis testing of scientific Monte Carlo calculations

NASA Astrophysics Data System (ADS)

Wallerberger, Markus; Gull, Emanuel

2017-11-01

The steadily increasing size of scientific Monte Carlo simulations and the desire for robust, correct, and reproducible results necessitates rigorous testing procedures for scientific simulations in order to detect numerical problems and programming bugs. However, the testing paradigms developed for deterministic algorithms have proven to be ill suited for stochastic algorithms. In this paper we demonstrate explicitly how the technique of statistical hypothesis testing, which is in wide use in other fields of science, can be used to devise automatic and reliable tests for Monte Carlo methods, and we show that these tests are able to detect some of the common problems encountered in stochastic scientific simulations. We argue that hypothesis testing should become part of the standard testing toolkit for scientific simulations.

Split Orthogonal Group: A Guiding Principle for Sign-Problem-Free Fermionic Simulations

NASA Astrophysics Data System (ADS)

Wang, Lei; Liu, Ye-Hua; Iazzi, Mauro; Troyer, Matthias; Harcos, Gergely

2015-12-01

We present a guiding principle for designing fermionic Hamiltonians and quantum Monte Carlo (QMC) methods that are free from the infamous sign problem by exploiting the Lie groups and Lie algebras that appear naturally in the Monte Carlo weight of fermionic QMC simulations. Specifically, rigorous mathematical constraints on the determinants involving matrices that lie in the split orthogonal group provide a guideline for sign-free simulations of fermionic models on bipartite lattices. This guiding principle not only unifies the recent solutions of the sign problem based on the continuous-time quantum Monte Carlo methods and the Majorana representation, but also suggests new efficient algorithms to simulate physical systems that were previously prohibitive because of the sign problem.

SU-F-I-53: Coded Aperture Coherent Scatter Spectral Imaging of the Breast: A Monte Carlo Evaluation of Absorbed Dose

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morris, R; Lakshmanan, M; Fong, G

Purpose: Coherent scatter based imaging has shown improved contrast and molecular specificity over conventional digital mammography however the biological risks have not been quantified due to a lack of accurate information on absorbed dose. This study intends to characterize the dose distribution and average glandular dose from coded aperture coherent scatter spectral imaging of the breast. The dose deposited in the breast from this new diagnostic imaging modality has not yet been quantitatively evaluated. Here, various digitized anthropomorphic phantoms are tested in a Monte Carlo simulation to evaluate the absorbed dose distribution and average glandular dose using clinically feasible scanmore » protocols. Methods: Geant4 Monte Carlo radiation transport simulation software is used to replicate the coded aperture coherent scatter spectral imaging system. Energy sensitive, photon counting detectors are used to characterize the x-ray beam spectra for various imaging protocols. This input spectra is cross-validated with the results from XSPECT, a commercially available application that yields x-ray tube specific spectra for the operating parameters employed. XSPECT is also used to determine the appropriate number of photons emitted per mAs of tube current at a given kVp tube potential. With the implementation of the XCAT digital anthropomorphic breast phantom library, a variety of breast sizes with differing anatomical structure are evaluated. Simulations were performed with and without compression of the breast for dose comparison. Results: Through the Monte Carlo evaluation of a diverse population of breast types imaged under real-world scan conditions, a clinically relevant average glandular dose for this new imaging modality is extrapolated. Conclusion: With access to the physical coherent scatter imaging system used in the simulation, the results of this Monte Carlo study may be used to directly influence the future development of the modality to keep breast dose to a minimum while still maintaining clinically viable image quality.« less

Stochastic generation of hourly rainstorm events in Johor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nojumuddin, Nur Syereena; Yusof, Fadhilah; Yusop, Zulkifli

2015-02-03

Engineers and researchers in water-related studies are often faced with the problem of having insufficient and long rainfall record. Practical and effective methods must be developed to generate unavailable data from limited available data. Therefore, this paper presents a Monte-Carlo based stochastic hourly rainfall generation model to complement the unavailable data. The Monte Carlo simulation used in this study is based on the best fit of storm characteristics. Hence, by using the Maximum Likelihood Estimation (MLE) and Anderson Darling goodness-of-fit test, lognormal appeared to be the best rainfall distribution. Therefore, the Monte Carlo simulation based on lognormal distribution was usedmore » in the study. The proposed model was verified by comparing the statistical moments of rainstorm characteristics from the combination of the observed rainstorm events under 10 years and simulated rainstorm events under 30 years of rainfall records with those under the entire 40 years of observed rainfall data based on the hourly rainfall data at the station J1 in Johor over the period of 1972–2011. The absolute percentage error of the duration-depth, duration-inter-event time and depth-inter-event time will be used as the accuracy test. The results showed the first four product-moments of the observed rainstorm characteristics were close with the simulated rainstorm characteristics. The proposed model can be used as a basis to derive rainfall intensity-duration frequency in Johor.« less

Multilevel and quasi-Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media

NASA Astrophysics Data System (ADS)

Crevillén-García, D.; Power, H.

2017-08-01

In this study, we apply four Monte Carlo simulation methods, namely, Monte Carlo, quasi-Monte Carlo, multilevel Monte Carlo and multilevel quasi-Monte Carlo to the problem of uncertainty quantification in the estimation of the average travel time during the transport of particles through random heterogeneous porous media. We apply the four methodologies to a model problem where the only input parameter, the hydraulic conductivity, is modelled as a log-Gaussian random field by using direct Karhunen-Loéve decompositions. The random terms in such expansions represent the coefficients in the equations. Numerical calculations demonstrating the effectiveness of each of the methods are presented. A comparison of the computational cost incurred by each of the methods for three different tolerances is provided. The accuracy of the approaches is quantified via the mean square error.

Multilevel and quasi-Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media.

PubMed

Crevillén-García, D; Power, H

2017-08-01

In this study, we apply four Monte Carlo simulation methods, namely, Monte Carlo, quasi-Monte Carlo, multilevel Monte Carlo and multilevel quasi-Monte Carlo to the problem of uncertainty quantification in the estimation of the average travel time during the transport of particles through random heterogeneous porous media. We apply the four methodologies to a model problem where the only input parameter, the hydraulic conductivity, is modelled as a log-Gaussian random field by using direct Karhunen-Loéve decompositions. The random terms in such expansions represent the coefficients in the equations. Numerical calculations demonstrating the effectiveness of each of the methods are presented. A comparison of the computational cost incurred by each of the methods for three different tolerances is provided. The accuracy of the approaches is quantified via the mean square error.

Multilevel and quasi-Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media

PubMed Central

Power, H.

2017-01-01

In this study, we apply four Monte Carlo simulation methods, namely, Monte Carlo, quasi-Monte Carlo, multilevel Monte Carlo and multilevel quasi-Monte Carlo to the problem of uncertainty quantification in the estimation of the average travel time during the transport of particles through random heterogeneous porous media. We apply the four methodologies to a model problem where the only input parameter, the hydraulic conductivity, is modelled as a log-Gaussian random field by using direct Karhunen–Loéve decompositions. The random terms in such expansions represent the coefficients in the equations. Numerical calculations demonstrating the effectiveness of each of the methods are presented. A comparison of the computational cost incurred by each of the methods for three different tolerances is provided. The accuracy of the approaches is quantified via the mean square error. PMID:28878974

Deterministic theory of Monte Carlo variance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ueki, T.; Larsen, E.W.

1996-12-31

The theoretical estimation of variance in Monte Carlo transport simulations, particularly those using variance reduction techniques, is a substantially unsolved problem. In this paper, the authors describe a theory that predicts the variance in a variance reduction method proposed by Dwivedi. Dwivedi`s method combines the exponential transform with angular biasing. The key element of this theory is a new modified transport problem, containing the Monte Carlo weight w as an extra independent variable, which simulates Dwivedi`s Monte Carlo scheme. The (deterministic) solution of this modified transport problem yields an expression for the variance. The authors give computational results that validatemore » this theory.« less

Recommender engine for continuous-time quantum Monte Carlo methods

NASA Astrophysics Data System (ADS)

Huang, Li; Yang, Yi-feng; Wang, Lei

2017-03-01

Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

Calculation of out-of-field dose distribution in carbon-ion radiotherapy by Monte Carlo simulation.

PubMed

Yonai, Shunsuke; Matsufuji, Naruhiro; Namba, Masao

2012-08-01

Recent radiotherapy technologies including carbon-ion radiotherapy can improve the dose concentration in the target volume, thereby not only reducing side effects in organs at risk but also the secondary cancer risk within or near the irradiation field. However, secondary cancer risk in the low-dose region is considered to be non-negligible, especially for younger patients. To achieve a dose estimation of the whole body of each patient receiving carbon-ion radiotherapy, which is essential for risk assessment and epidemiological studies, Monte Carlo simulation plays an important role because the treatment planning system can provide dose distribution only in∕near the irradiation field and the measured data are limited. However, validation of Monte Carlo simulations is necessary. The primary purpose of this study was to establish a calculation method using the Monte Carlo code to estimate the dose and quality factor in the body and to validate the proposed method by comparison with experimental data. Furthermore, we show the distributions of dose equivalent in a phantom and identify the partial contribution of each radiation type. We proposed a calculation method based on a Monte Carlo simulation using the PHITS code to estimate absorbed dose, dose equivalent, and dose-averaged quality factor by using the Q(L)-L relationship based on the ICRP 60 recommendation. The values obtained by this method in modeling the passive beam line at the Heavy-Ion Medical Accelerator in Chiba were compared with our previously measured data. It was shown that our calculation model can estimate the measured value within a factor of 2, which included not only the uncertainty of this calculation method but also those regarding the assumptions of the geometrical modeling and the PHITS code. Also, we showed the differences in the doses and the partial contributions of each radiation type between passive and active carbon-ion beams using this calculation method. These results indicated that it is essentially important to include the dose by secondary neutrons in the assessment of the secondary cancer risk of patients receiving carbon-ion radiotherapy with active as well as passive beams. We established a calculation method with a Monte Carlo simulation to estimate the distribution of dose equivalent in the body as a first step toward routine risk assessment and an epidemiological study of carbon-ion radiotherapy at NIRS. This method has the advantage of being verifiable by the measurement.

Angular momentum evolution in dark matter haloes: a study of the Bolshoi and Millennium simulations

NASA Astrophysics Data System (ADS)

Contreras, S.; Padilla, N.; Lagos, C. D. P.

2017-12-01

We use three different cosmological dark matter simulations to study how the orientation of the angular momentum (AM) vector in dark matter haloes evolve with time. We find that haloes in this kind of simulations are constantly affected by a spurious change of mass, which translates into an artificial change in the orientation of the AM. After removing the haloes affected by artificial mass change, we found that the change in the orientation of the AM vector is correlated with time. The change in its angle and direction (i.e. the angle subtended by the AM vector in two consecutive time-steps) that affect the AM vector has a dependence on the change of mass that affects a halo, the time elapsed in which the change of mass occurs and the halo mass. We create a Monte Carlo simulation that reproduces the change of angle and direction of the AM vector. We reproduce the angular separation of the AM vector since a lookback time of 8.5 Gyr to today (α) with an accuracy of approximately 0.05 in cos(α). We are releasing this Monte Carlo simulation together with this publication. We also create a Monte Carlo simulation that reproduces the change of the AM modulus. We find that haloes in denser environments display the most dramatic evolution in their AM direction, as well as haloes with a lower specific AM modulus. These relations could be used to improve the way we follow the AM vector in low-resolution simulations.

Investigation of radiative interaction in laminar flows using Monte Carlo simulation

NASA Technical Reports Server (NTRS)

Liu, Jiwen; Tiwari, S. N.

1993-01-01

The Monte Carlo method (MCM) is employed to study the radiative interactions in fully developed laminar flow between two parallel plates. Taking advantage of the characteristics of easy mathematical treatment of the MCM, a general numerical procedure is developed for nongray radiative interaction. The nongray model is based on the statistical narrow band model with an exponential-tailed inverse intensity distribution. To validate the Monte Carlo simulation for nongray radiation problems, the results of radiative dissipation from the MCM are compared with two available solutions for a given temperature profile between two plates. After this validation, the MCM is employed to solve the present physical problem and results for the bulk temperature are compared with available solutions. In general, good agreement is noted and reasons for some discrepancies in certain ranges of parameters are explained.

Monte Carlo simulations of adult and pediatric computed tomography exams: Validation studies of organ doses with physical phantoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Daniel J.; Lee, Choonsik; Tien, Christopher

2013-01-15

Purpose: To validate the accuracy of a Monte Carlo source model of the Siemens SOMATOM Sensation 16 CT scanner using organ doses measured in physical anthropomorphic phantoms. Methods: The x-ray output of the Siemens SOMATOM Sensation 16 multidetector CT scanner was simulated within the Monte Carlo radiation transport code, MCNPX version 2.6. The resulting source model was able to perform various simulated axial and helical computed tomographic (CT) scans of varying scan parameters, including beam energy, filtration, pitch, and beam collimation. Two custom-built anthropomorphic phantoms were used to take dose measurements on the CT scanner: an adult male and amore » 9-month-old. The adult male is a physical replica of University of Florida reference adult male hybrid computational phantom, while the 9-month-old is a replica of University of Florida Series B 9-month-old voxel computational phantom. Each phantom underwent a series of axial and helical CT scans, during which organ doses were measured using fiber-optic coupled plastic scintillator dosimeters developed at University of Florida. The physical setup was reproduced and simulated in MCNPX using the CT source model and the computational phantoms upon which the anthropomorphic phantoms were constructed. Average organ doses were then calculated based upon these MCNPX results. Results: For all CT scans, good agreement was seen between measured and simulated organ doses. For the adult male, the percent differences were within 16% for axial scans, and within 18% for helical scans. For the 9-month-old, the percent differences were all within 15% for both the axial and helical scans. These results are comparable to previously published validation studies using GE scanners and commercially available anthropomorphic phantoms. Conclusions: Overall results of this study show that the Monte Carlo source model can be used to accurately and reliably calculate organ doses for patients undergoing a variety of axial or helical CT examinations on the Siemens SOMATOM Sensation 16 scanner.« less

Efficient Monte Carlo Methods for Biomolecular Simulations.

NASA Astrophysics Data System (ADS)

Bouzida, Djamal

A new approach to efficient Monte Carlo simulations of biological molecules is presented. By relaxing the usual restriction to Markov processes, we are able to optimize performance while dealing directly with the inhomogeneity and anisotropy inherent in these systems. The advantage of this approach is that we can introduce a wide variety of Monte Carlo moves to deal with complicated motions of the molecule, while maintaining full optimization at every step. This enables the use of a variety of collective rotational moves that relax long-wavelength modes. We were able to show by explicit simulations that the resulting algorithms substantially increase the speed of the simulation while reproducing the correct equilibrium behavior. This approach is particularly intended for simulations of macromolecules, although we expect it to be useful in other situations. The dynamic optimization of the new Monte Carlo methods makes them very suitable for simulated annealing experiments on all systems whose state space is continuous in general, and to the protein folding problem in particular. We introduce an efficient annealing schedule using preferential bias moves. Our simulated annealing experiments yield structures whose free energies were lower than the equilibrated X-ray structure, which leads us to believe that the empirical energy function used does not fully represent the interatomic interactions. Furthermore, we believe that the largest discrepancies involve the solvent effects in particular.

A Monte-Carlo Benchmark of TRIPOLI-4® and MCNP on ITER neutronics

NASA Astrophysics Data System (ADS)

Blanchet, David; Pénéliau, Yannick; Eschbach, Romain; Fontaine, Bruno; Cantone, Bruno; Ferlet, Marc; Gauthier, Eric; Guillon, Christophe; Letellier, Laurent; Proust, Maxime; Mota, Fernando; Palermo, Iole; Rios, Luis; Guern, Frédéric Le; Kocan, Martin; Reichle, Roger

2017-09-01

Radiation protection and shielding studies are often based on the extensive use of 3D Monte-Carlo neutron and photon transport simulations. ITER organization hence recommends the use of MCNP-5 code (version 1.60), in association with the FENDL-2.1 neutron cross section data library, specifically dedicated to fusion applications. The MCNP reference model of the ITER tokamak, the `C-lite', is being continuously developed and improved. This article proposes to develop an alternative model, equivalent to the 'C-lite', but for the Monte-Carlo code TRIPOLI-4®. A benchmark study is defined to test this new model. Since one of the most critical areas for ITER neutronics analysis concerns the assessment of radiation levels and Shutdown Dose Rates (SDDR) behind the Equatorial Port Plugs (EPP), the benchmark is conducted to compare the neutron flux through the EPP. This problem is quite challenging with regard to the complex geometry and considering the important neutron flux attenuation ranging from 1014 down to 108 n•cm-2•s-1. Such code-to-code comparison provides independent validation of the Monte-Carlo simulations, improving the confidence in neutronic results.

Improved radial dose function estimation using current version MCNP Monte-Carlo simulation: Model 6711 and ISC3500 125I brachytherapy sources.

PubMed

Duggan, Dennis M

2004-12-01

Improved cross-sections in a new version of the Monte-Carlo N-particle (MCNP) code may eliminate discrepancies between radial dose functions (as defined by American Association of Physicists in Medicine Task Group 43) derived from Monte-Carlo simulations of low-energy photon-emitting brachytherapy sources and those from measurements on the same sources with thermoluminescent dosimeters. This is demonstrated for two 125I brachytherapy seed models, the Implant Sciences Model ISC3500 (I-Plant) and the Amersham Health Model 6711, by simulating their radial dose functions with two versions of MCNP, 4c2 and 5.

Impact of reconstruction parameters on quantitative I-131 SPECT

NASA Astrophysics Data System (ADS)

van Gils, C. A. J.; Beijst, C.; van Rooij, R.; de Jong, H. W. A. M.

2016-07-01

Radioiodine therapy using I-131 is widely used for treatment of thyroid disease or neuroendocrine tumors. Monitoring treatment by accurate dosimetry requires quantitative imaging. The high energy photons however render quantitative SPECT reconstruction challenging, potentially requiring accurate correction for scatter and collimator effects. The goal of this work is to assess the effectiveness of various correction methods on these effects using phantom studies. A SPECT/CT acquisition of the NEMA IEC body phantom was performed. Images were reconstructed using the following parameters: (1) without scatter correction, (2) with triple energy window (TEW) scatter correction and (3) with Monte Carlo-based scatter correction. For modelling the collimator-detector response (CDR), both (a) geometric Gaussian CDRs as well as (b) Monte Carlo simulated CDRs were compared. Quantitative accuracy, contrast to noise ratios and recovery coefficients were calculated, as well as the background variability and the residual count error in the lung insert. The Monte Carlo scatter corrected reconstruction method was shown to be intrinsically quantitative, requiring no experimentally acquired calibration factor. It resulted in a more accurate quantification of the background compartment activity density compared with TEW or no scatter correction. The quantification error relative to a dose calibrator derived measurement was found to be  <1%,-26% and 33%, respectively. The adverse effects of partial volume were significantly smaller with the Monte Carlo simulated CDR correction compared with geometric Gaussian or no CDR modelling. Scatter correction showed a small effect on quantification of small volumes. When using a weighting factor, TEW correction was comparable to Monte Carlo reconstruction in all measured parameters, although this approach is clinically impractical since this factor may be patient dependent. Monte Carlo based scatter correction including accurately simulated CDR modelling is the most robust and reliable method to reconstruct accurate quantitative iodine-131 SPECT images.

Kinetic Monte Carlo simulations of nucleation and growth in electrodeposition.

PubMed

Guo, Lian; Radisic, Aleksandar; Searson, Peter C

2005-12-22

Nucleation and growth during bulk electrodeposition is studied using kinetic Monte Carlo (KMC) simulations. Ion transport in solution is modeled using Brownian dynamics, and the kinetics of nucleation and growth are dependent on the probabilities of metal-on-substrate and metal-on-metal deposition. Using this approach, we make no assumptions about the nucleation rate, island density, or island distribution. The influence of the attachment probabilities and concentration on the time-dependent island density and current transients is reported. Various models have been assessed by recovering the nucleation rate and island density from the current-time transients.

Effective dose evaluation of NORM-added consumer products using Monte Carlo simulations and the ICRP computational human phantoms.

PubMed

Lee, Hyun Cheol; Yoo, Do Hyeon; Testa, Mauro; Shin, Wook-Geun; Choi, Hyun Joon; Ha, Wi-Ho; Yoo, Jaeryong; Yoon, Seokwon; Min, Chul Hee

2016-04-01

The aim of this study is to evaluate the potential hazard of naturally occurring radioactive material (NORM) added consumer products. Using the Monte Carlo method, the radioactive products were simulated with ICRP reference phantom and the organ doses were calculated with the usage scenario. Finally, the annual effective doses were evaluated as lower than the public dose limit of 1mSv y(-1) for 44 products. It was demonstrated that NORM-added consumer products could be quantitatively assessed for the safety regulation. Copyright © 2016 Elsevier Ltd. All rights reserved.

Non-vascular interventional procedures: effective dose to patient and equivalent dose to abdominal organs by means of DICOM images and Monte Carlo simulation.

PubMed

Longo, Mariaconcetta; Marchioni, Chiara; Insero, Teresa; Donnarumma, Raffaella; D'Adamo, Alessandro; Lucatelli, Pierleone; Fanelli, Fabrizio; Salvatori, Filippo Maria; Cannavale, Alessandro; Di Castro, Elisabetta

2016-03-01

This study evaluates X-ray exposure in patient undergoing abdominal extra-vascular interventional procedures by means of Digital Imaging and COmmunications in Medicine (DICOM) image headers and Monte Carlo simulation. The main aim was to assess the effective and equivalent doses, under the hypothesis of their correlation with the dose area product (DAP) measured during each examination. This allows to collect dosimetric information about each patient and to evaluate associated risks without resorting to in vivo dosimetry. The dose calculation was performed in 79 procedures through the Monte Carlo simulator PCXMC (A PC-based Monte Carlo program for calculating patient doses in medical X-ray examinations), by using the real geometrical and dosimetric irradiation conditions, automatically extracted from DICOM headers. The DAP measurements were also validated by using thermoluminescent dosemeters on an anthropomorphic phantom. The expected linear correlation between effective doses and DAP was confirmed with an R(2) of 0.974. Moreover, in order to easily calculate patient doses, conversion coefficients that relate equivalent doses to measurable quantities, such as DAP, were obtained. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

A Machine Learning Method for the Prediction of Receptor Activation in the Simulation of Synapses

PubMed Central

Montes, Jesus; Gomez, Elena; Merchán-Pérez, Angel; DeFelipe, Javier; Peña, Jose-Maria

2013-01-01

Chemical synaptic transmission involves the release of a neurotransmitter that diffuses in the extracellular space and interacts with specific receptors located on the postsynaptic membrane. Computer simulation approaches provide fundamental tools for exploring various aspects of the synaptic transmission under different conditions. In particular, Monte Carlo methods can track the stochastic movements of neurotransmitter molecules and their interactions with other discrete molecules, the receptors. However, these methods are computationally expensive, even when used with simplified models, preventing their use in large-scale and multi-scale simulations of complex neuronal systems that may involve large numbers of synaptic connections. We have developed a machine-learning based method that can accurately predict relevant aspects of the behavior of synapses, such as the percentage of open synaptic receptors as a function of time since the release of the neurotransmitter, with considerably lower computational cost compared with the conventional Monte Carlo alternative. The method is designed to learn patterns and general principles from a corpus of previously generated Monte Carlo simulations of synapses covering a wide range of structural and functional characteristics. These patterns are later used as a predictive model of the behavior of synapses under different conditions without the need for additional computationally expensive Monte Carlo simulations. This is performed in five stages: data sampling, fold creation, machine learning, validation and curve fitting. The resulting procedure is accurate, automatic, and it is general enough to predict synapse behavior under experimental conditions that are different to the ones it has been trained on. Since our method efficiently reproduces the results that can be obtained with Monte Carlo simulations at a considerably lower computational cost, it is suitable for the simulation of high numbers of synapses and it is therefore an excellent tool for multi-scale simulations. PMID:23894367

Monte Carlo simulation for Neptun 10 PC medical linear accelerator and calculations of output factor for electron beam

PubMed Central

Bahreyni Toossi, Mohammad Taghi; Momennezhad, Mehdi; Hashemi, Seyed Mohammad

2012-01-01

Aim Exact knowledge of dosimetric parameters is an essential pre-requisite of an effective treatment in radiotherapy. In order to fulfill this consideration, different techniques have been used, one of which is Monte Carlo simulation. Materials and methods This study used the MCNP-4Cb to simulate electron beams from Neptun 10 PC medical linear accelerator. Output factors for 6, 8 and 10 MeV electrons applied to eleven different conventional fields were both measured and calculated. Results The measurements were carried out by a Wellhofler-Scanditronix dose scanning system. Our findings revealed that output factors acquired by MCNP-4C simulation and the corresponding values obtained by direct measurements are in a very good agreement. Conclusion In general, very good consistency of simulated and measured results is a good proof that the goal of this work has been accomplished. PMID:24377010

Analysis of dense-medium light scattering with applications to corneal tissue: experiments and Monte Carlo simulations.

PubMed

Kim, K B; Shanyfelt, L M; Hahn, D W

2006-01-01

Dense-medium scattering is explored in the context of providing a quantitative measurement of turbidity, with specific application to corneal haze. A multiple-wavelength scattering technique is proposed to make use of two-color scattering response ratios, thereby providing a means for data normalization. A combination of measurements and simulations are reported to assess this technique, including light-scattering experiments for a range of polystyrene suspensions. Monte Carlo (MC) simulations were performed using a multiple-scattering algorithm based on full Mie scattering theory. The simulations were in excellent agreement with the polystyrene suspension experiments, thereby validating the MC model. The MC model was then used to simulate multiwavelength scattering in a corneal tissue model. Overall, the proposed multiwavelength scattering technique appears to be a feasible approach to quantify dense-medium scattering such as the manifestation of corneal haze, although more complex modeling of keratocyte scattering, and animal studies, are necessary.

SPH/N-Body simulations of small (D = 10km) asteroidal breakups and improved parametric relations for Monte-Carlo collisional models

NASA Astrophysics Data System (ADS)

Ševeček, P.; Brož, M.; Nesvorný, D.; Enke, B.; Durda, D.; Walsh, K.; Richardson, D. C.

2017-11-01

We report on our study of asteroidal breakups, i.e. fragmentations of targets, subsequent gravitational reaccumulation and formation of small asteroid families. We focused on parent bodies with diameters Dpb = 10km . Simulations were performed with a smoothed-particle hydrodynamics (SPH) code combined with an efficient N-body integrator. We assumed various projectile sizes, impact velocities and impact angles (125 runs in total). Resulting size-frequency distributions are significantly different from scaled-down simulations with Dpb = 100km targets (Durda et al., 2007). We derive new parametric relations describing fragment distributions, suitable for Monte-Carlo collisional models. We also characterize velocity fields and angular distributions of fragments, which can be used as initial conditions for N-body simulations of small asteroid families. Finally, we discuss a number of uncertainties related to SPH simulations.

Lens implementation on the GATE Monte Carlo toolkit for optical imaging simulation

NASA Astrophysics Data System (ADS)

Kang, Han Gyu; Song, Seong Hyun; Han, Young Been; Kim, Kyeong Min; Hong, Seong Jong

2018-02-01

Optical imaging techniques are widely used for in vivo preclinical studies, and it is well known that the Geant4 Application for Emission Tomography (GATE) can be employed for the Monte Carlo (MC) modeling of light transport inside heterogeneous tissues. However, the GATE MC toolkit is limited in that it does not yet include optical lens implementation, even though this is required for a more realistic optical imaging simulation. We describe our implementation of a biconvex lens into the GATE MC toolkit to improve both the sensitivity and spatial resolution for optical imaging simulation. The lens implemented into the GATE was validated against the ZEMAX optical simulation using an US air force 1951 resolution target. The ray diagrams and the charge-coupled device images of the GATE optical simulation agreed with the ZEMAX optical simulation results. In conclusion, the use of a lens on the GATE optical simulation could improve the image quality of bioluminescence and fluorescence significantly as compared with pinhole optics.

Monte Carlo study of four dimensional binary hard hypersphere mixtures

NASA Astrophysics Data System (ADS)

Bishop, Marvin; Whitlock, Paula A.

2012-01-01

A multithreaded Monte Carlo code was used to study the properties of binary mixtures of hard hyperspheres in four dimensions. The ratios of the diameters of the hyperspheres examined were 0.4, 0.5, 0.6, and 0.8. Many total densities of the binary mixtures were investigated. The pair correlation functions and the equations of state were determined and compared with other simulation results and theoretical predictions. At lower diameter ratios the pair correlation functions of the mixture agree with the pair correlation function of a one component fluid at an appropriately scaled density. The theoretical results for the equation of state compare well to the Monte Carlo calculations for all but the highest densities studied.

Dosimetry in MARS spectral CT: TOPAS Monte Carlo simulations and ion chamber measurements.

PubMed

Lu, Gray; Marsh, Steven; Damet, Jerome; Carbonez, Pierre; Laban, John; Bateman, Christopher; Butler, Anthony; Butler, Phil

2017-06-01

Spectral computed tomography (CT) is an up and coming imaging modality which shows great promise in revealing unique diagnostic information. Because this imaging modality is based on X-ray CT, it is of utmost importance to study the radiation dose aspects of its use. This study reports on the implementation and evaluation of a Monte Carlo simulation tool using TOPAS for estimating dose in a pre-clinical spectral CT scanner known as the MARS scanner. Simulated estimates were compared with measurements from an ionization chamber. For a typical MARS scan, TOPAS estimated for a 30 mm diameter cylindrical phantom a CT dose index (CTDI) of 29.7 mGy; CTDI was measured by ion chamber to within 3% of TOPAS estimates. Although further development is required, our investigation of TOPAS for estimating MARS scan dosimetry has shown its potential for further study of spectral scanning protocols and dose to scanned objects.

Study of extracerebral contamination for three cerebral oximeters by Monte Carlo simulation using CT data

NASA Astrophysics Data System (ADS)

Tarasov, A. P.; Egorov, A. I.; Rogatkin, D. A.

2017-07-01

Using multidetector computed tomography, thicknesses of bone squame and soft tissues of human head were assessed. MC simulation revealed impropriety of source-detector separation distances for 3 oximeters, which can cause extracerebral contamination.

SU-F-T-281: Monte Carlo Investigation of Sources of Dosimetric Discrepancies with 2D Arrays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Afifi, M; Deiab, N; El-Farrash, A

2016-06-15

Purpose: Intensity modulated radiation therapy (IMRT) poses a number of challenges for properly measuring commissioning data and quality assurance (QA). Understanding the limitations and use of dosimeters to measure these dose distributions is critical to safe IMRT implementation. In this work, we used Monte Carlo simulations to investigate the possible sources of discrepancy between our measurement with 2D array system and our dose calculation using our treatment planning system (TPS). Material and Methods: MCBEAM and MCSIM Monte Carlo codes were used for treatment head simulation and phantom dose calculation. Accurate modeling of a 6MV beam from Varian trilogy machine wasmore » verified by comparing simulated and measured percentage depth doses and profiles. Dose distribution inside the 2D array was calculated using Monte Carlo simulations and our TPS. Then Cross profiles for different field sizes were compared with actual measurements for zero and 90° gantry angle setup. Through the analysis and comparison, we tried to determine the differences and quantify a possible angular calibration factor. Results: Minimum discrepancies was seen in the comparison between the simulated and the measured profiles for the zero gantry angles at all studied field sizes (4×4cm{sup 2}, 10×10cm{sup 2}, 15×15cm{sup 2}, and 20×20cm{sup 2}). Discrepancies between our measurements and calculations increased dramatically for the cross beam profiles at the 90° gantry angle. This could ascribe mainly to the different attenuation caused by the layer of electronics at the base behind the ion chambers in the 2D array. The degree of attenuation will vary depending on the angle of beam incidence. Correction factors were implemented to correct the errors. Conclusion: Monte Carlo modeling of the 2D arrays and the derivation of angular dependence correction factors will allow for improved accuracy of the device for IMRT QA.« less

GATE Monte Carlo simulation of dose distribution using MapReduce in a cloud computing environment.

PubMed

Liu, Yangchuan; Tang, Yuguo; Gao, Xin

2017-12-01

The GATE Monte Carlo simulation platform has good application prospects of treatment planning and quality assurance. However, accurate dose calculation using GATE is time consuming. The purpose of this study is to implement a novel cloud computing method for accurate GATE Monte Carlo simulation of dose distribution using MapReduce. An Amazon Machine Image installed with Hadoop and GATE is created to set up Hadoop clusters on Amazon Elastic Compute Cloud (EC2). Macros, the input files for GATE, are split into a number of self-contained sub-macros. Through Hadoop Streaming, the sub-macros are executed by GATE in Map tasks and the sub-results are aggregated into final outputs in Reduce tasks. As an evaluation, GATE simulations were performed in a cubical water phantom for X-ray photons of 6 and 18 MeV. The parallel simulation on the cloud computing platform is as accurate as the single-threaded simulation on a local server and the simulation correctness is not affected by the failure of some worker nodes. The cloud-based simulation time is approximately inversely proportional to the number of worker nodes. For the simulation of 10 million photons on a cluster with 64 worker nodes, time decreases of 41× and 32× were achieved compared to the single worker node case and the single-threaded case, respectively. The test of Hadoop's fault tolerance showed that the simulation correctness was not affected by the failure of some worker nodes. The results verify that the proposed method provides a feasible cloud computing solution for GATE.

Using Monte-Carlo Simulations to Study the Disk Structure in Cygnus X-1

NASA Technical Reports Server (NTRS)

Yao, Y.; Zhang, S. N.; Zhang, X. L.; Feng, Y. X.

2002-01-01

As the first dynamically determined black hole X-ray binary system, Cygnus X-1 has been studied extensively. However, its broad-band spectra in hard state with BeppoSAX is still not well understood. Besides the soft excess described by the multi-color disk model (MCD), the power- law component and a broad excess feature above 10 keV (disk reflection component), there is also an additional soft component around 1 keV, whose origin is not known currently.We propose that the additional soft component is due to the thermal Comptonization process between the s oft disk photon and the warm plasma cloud just above the disk.i.e., a warm layer. We use Monte-Carlo technique t o simulate this Compton scattering process and build several table models based on our simulation results.

Dendrimer-magnetic nanostructure: a Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Jabar, A.; Masrour, R.

2017-11-01

In this paper, the magnetic properties of ternary mixed spins (σ,S,q) Ising model on a dendrimer nanostructure are studied using Monte Carlo simulations. The ground state phase diagrams of dendrimer nanostructure with ternary mixed spins σ = 1/2, S = 1 and q = 3/2 Ising model are found. The variation of the thermal total and partial magnetizations with the different exchange interactions, the external magnetic fields and the crystal fields have been also studied. The reduced critical temperatures have been deduced. The magnetic hysteresis cycles have been discussed. In particular, the corresponding magnetic coercive filed values have been deduced. The multiples hysteresis cycles are found. The dendrimer nanostructure has several applications in the medicine.

Monte Carlo simulation of elongating metallic nanowires in the presence of surfactants

NASA Astrophysics Data System (ADS)

Gimenez, M. Cecilia; Reinaudi, Luis; Leiva, Ezequiel P. M.

2015-12-01

Nanowires of different metals undergoing elongation were studied by means of canonical Monte Carlo simulations and the embedded atom method representing the interatomic potentials. The presence of a surfactant medium was emulated by the introduction of an additional stabilization energy, represented by a parameter Q. Several values of the parameter Q and temperatures were analyzed. In general, it was observed for all studied metals that, as Q increases, there is a greater elongation before the nanowire breaks. In the case of silver, linear monatomic chains several atoms long formed at intermediate values of Q and low temperatures. Similar observations were made for the case of silver-gold alloys when the medium interacted selectively with Ag.

Monte Carlo simulation of near-infrared light propagation in realistic adult head models with hair follicles

NASA Astrophysics Data System (ADS)

Pan, Boan; Fang, Xiang; Liu, Weichao; Li, Nanxi; Zhao, Ke; Li, Ting

2018-02-01

Near infrared spectroscopy (NIRS) and diffuse correlation spectroscopy (DCS) has been used to measure brain activation, which are clinically important. Monte Carlo simulation has been applied to the near infrared light propagation model in biological tissue, and has the function of predicting diffusion and brain activation. However, previous studies have rarely considered hair and hair follicles as a contributing factor. Here, we attempt to use MCVM (Monte Carlo simulation based on 3D voxelized media) to examine light transmission, absorption, fluence, spatial sensitivity distribution (SSD) and brain activation judgement in the presence or absence of the hair follicles. The data in this study is a series of high-resolution cryosectional color photograph of a standing Chinse male adult. We found that the number of photons transmitted under the scalp decreases dramatically and the photons exported to detector is also decreasing, as the density of hair follicles increases. If there is no hair follicle, the above data increase and has the maximum value. Meanwhile, the light distribution and brain activation have a stable change along with the change of hair follicles density. The findings indicated hair follicles make influence of NIRS in light distribution and brain activation judgement.

Dynamic Monte Carlo Simulations of Phase Ordering in Br Electrosorption on Ag(100)

NASA Astrophysics Data System (ADS)

Mitchell, S. J.; Brown, G.; Rikvold, P. A.

2000-03-01

We study the dynamics of Br electrosorption on single-crystal Ag(100) by Monte Carlo simulation. The system has a second-order phase transition from a low-coverage disordered phase at more negative potentials to a doubly degenerate c(2× 2) ordered phase at more positive potentials.(B.M. Ocko, et al.), Phys. Rev. Lett. 79, 1511 (1997). Effective lateral interactions were estimated by fitting equilibrium Monte Carlo isotherms to experiments. These are well described by nearest-neighbor exclusion and repulsive 1/r^3 interactions.(M.T.M. Koper, J. Electroanal. Chem. 450), 189 (1997). Considering adsorption/desorption and diffusion with barriers estimated from ab-initio calculations,(A. Ignaczak and J.A.N.F. Gomes, J. Electroanal. Chem. 420), 71 (1997). we simulate the time dependent Br coverage, order parameter, and x-ray scattering intensity following sudden potential steps across the phase boundary. For steps far into the ordered phase, dynamical scaling is observed. For smaller steps, the dynamics are more complicated. We also analyze hysteresis in a simulated cyclic-voltammetry experiment. Movies at http://www.scri.fsu.edu/ ~mitchell/.

Self-learning Monte Carlo method and cumulative update in fermion systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Junwei; Shen, Huitao; Qi, Yang

2017-06-07

In this study, we develop the self-learning Monte Carlo (SLMC) method, a general-purpose numerical method recently introduced to simulate many-body systems, for studying interacting fermion systems. Our method uses a highly efficient update algorithm, which we design and dub “cumulative update”, to generate new candidate configurations in the Markov chain based on a self-learned bosonic effective model. From a general analysis and a numerical study of the double exchange model as an example, we find that the SLMC with cumulative update drastically reduces the computational cost of the simulation, while remaining statistically exact. Remarkably, its computational complexity is far lessmore » than the conventional algorithm with local updates.« less

Monte Carlo simulation of wave sensing with a short pulse radar

NASA Technical Reports Server (NTRS)

Levine, D. M.; Davisson, L. D.; Kutz, R. L.

1977-01-01

A Monte Carlo simulation is used to study the ocean wave sensing potential of a radar which scatters short pulses at small off-nadir angles. In the simulation, realizations of a random surface are created commensurate with an assigned probability density and power spectrum. Then the signal scattered back to the radar is computed for each realization using a physical optics analysis which takes wavefront curvature and finite radar-to-surface distance into account. In the case of a Pierson-Moskowitz spectrum and a normally distributed surface, reasonable assumptions for a fully developed sea, it has been found that the cumulative distribution of time intervals between peaks in the scattered power provides a measure of surface roughness. This observation is supported by experiments.

Applying Monte-Carlo simulations to optimize an inelastic neutron scattering system for soil carbon analysis

USDA-ARS?s Scientific Manuscript database

Computer Monte-Carlo (MC) simulations (Geant4) of neutron propagation and acquisition of gamma response from soil samples was applied to evaluate INS system performance characteristic [sensitivity, minimal detectable level (MDL)] for soil carbon measurement. The INS system model with best performanc...

Play It Again: Teaching Statistics with Monte Carlo Simulation

ERIC Educational Resources Information Center

Sigal, Matthew J.; Chalmers, R. Philip

2016-01-01

Monte Carlo simulations (MCSs) provide important information about statistical phenomena that would be impossible to assess otherwise. This article introduces MCS methods and their applications to research and statistical pedagogy using a novel software package for the R Project for Statistical Computing constructed to lessen the often steep…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, J; Park, S; Jeong, J

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 usingmore » 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.« less

Off-diagonal expansion quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

Off-diagonal expansion quantum Monte Carlo.

PubMed

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

Monte Carlo Simulation Tool Installation and Operation Guide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aguayo Navarrete, Estanislao; Ankney, Austin S.; Berguson, Timothy J.

2013-09-02

This document provides information on software and procedures for Monte Carlo simulations based on the Geant4 toolkit, the ROOT data analysis software and the CRY cosmic ray library. These tools have been chosen for its application to shield design and activation studies as part of the simulation task for the Majorana Collaboration. This document includes instructions for installation, operation and modification of the simulation code in a high cyber-security computing environment, such as the Pacific Northwest National Laboratory network. It is intended as a living document, and will be periodically updated. It is a starting point for information collection bymore » an experimenter, and is not the definitive source. Users should consult with one of the authors for guidance on how to find the most current information for their needs.« less

Monte Carlo simulations of medical imaging modalities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Estes, G.P.

Because continuous-energy Monte Carlo radiation transport calculations can be nearly exact simulations of physical reality (within data limitations, geometric approximations, transport algorithms, etc.), it follows that one should be able to closely approximate the results of many experiments from first-principles computations. This line of reasoning has led to various MCNP studies that involve simulations of medical imaging modalities and other visualization methods such as radiography, Anger camera, computerized tomography (CT) scans, and SABRINA particle track visualization. It is the intent of this paper to summarize some of these imaging simulations in the hope of stimulating further work, especially as computermore » power increases. Improved interpretation and prediction of medical images should ultimately lead to enhanced medical treatments. It is also reasonable to assume that such computations could be used to design new or more effective imaging instruments.« less

Comparison of Geant4-DNA simulation of S-values with other Monte Carlo codes

NASA Astrophysics Data System (ADS)

André, T.; Morini, F.; Karamitros, M.; Delorme, R.; Le Loirec, C.; Campos, L.; Champion, C.; Groetz, J.-E.; Fromm, M.; Bordage, M.-C.; Perrot, Y.; Barberet, Ph.; Bernal, M. A.; Brown, J. M. C.; Deleuze, M. S.; Francis, Z.; Ivanchenko, V.; Mascialino, B.; Zacharatou, C.; Bardiès, M.; Incerti, S.

2014-01-01

Monte Carlo simulations of S-values have been carried out with the Geant4-DNA extension of the Geant4 toolkit. The S-values have been simulated for monoenergetic electrons with energies ranging from 0.1 keV up to 20 keV, in liquid water spheres (for four radii, chosen between 10 nm and 1 μm), and for electrons emitted by five isotopes of iodine (131, 132, 133, 134 and 135), in liquid water spheres of varying radius (from 15 μm up to 250 μm). The results have been compared to those obtained from other Monte Carlo codes and from other published data. The use of the Kolmogorov-Smirnov test has allowed confirming the statistical compatibility of all simulation results.

Towards the estimation of the scattered energy spectra reaching the head of the medical staff during interventional radiology: A Monte Carlo simulation study

NASA Astrophysics Data System (ADS)

Zagorska, A.; Bliznakova, K.; Buchakliev, Z.

2015-09-01

In 2012, the International Commission on Radiological Protection has recommended a reduction of the dose limits to the eye lens for occupational exposure. Recent studies showed that in interventional rooms is possible to reach these limits especially without using protective equipment. The aim of this study was to calculate the scattered energy spectra distribution at the level of the operator's head. For this purpose, an in-house developed Monte Carlo-based computer application was used to design computational phantoms (patient and operator), the acquisition geometry as well as to simulate the photon transport through the designed system. The initial spectra from 70 kV tube voltage and 8 different filtrations were calculated according to the IPEM Report 78. An experimental study was carried out to verify the results from the simulations. The calculated scattered radiation distributions were compared to the initial incident on the patient spectra. Results showed that there is no large difference between the effective energies of the scattered spectra registered in front of the operator's head obtained from simulations of all 8 incident spectra. The results from the experimental study agreed well to simulations as well.

A comparison of Monte-Carlo simulations using RESTRAX and McSTAS with experiment on IN14

NASA Astrophysics Data System (ADS)

Wildes, A. R.; S̆aroun, J.; Farhi, E.; Anderson, I.; Høghøj, P.; Brochier, A.

2000-03-01

Monte-Carlo simulations of a focusing supermirror guide after the monochromator on the IN14 cold neutron three-axis spectrometer, I.L.L. were carried out using the instrument simulation programs RESTRAX and McSTAS. The simulations were compared to experiment to check their accuracy. Comparisons of the flux ratios over both a 100 and a 1600 mm 2 area at the sample position compare well, and there is a very close agreement between simulation and experiment for the energy spread of the incident beam.

SU-E-T-455: Characterization of 3D Printed Materials for Proton Beam Therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zou, W; Siderits, R; McKenna, M

2014-06-01

Purpose: The widespread availability of low cost 3D printing technologies provides an alternative fabrication method for customized proton range modifying accessories such as compensators and boluses. However the material properties of the printed object are dependent on the printing technology used. In order to facilitate the application of 3D printing in proton therapy, this study investigated the stopping power of several printed materials using both proton pencil beam measurements and Monte Carlo simulations. Methods: Five 3–4 cm cubes fabricated using three 3D printing technologies (selective laser sintering, fused-deposition modeling and stereolithography) from five printers were investigated. The cubes were scannedmore » on a CT scanner and the depth dose curves for a mono-energetic pencil beam passing through the material were measured using a large parallel plate ion chamber in a water tank. Each cube was measured from two directions (perpendicular and parallel to printing plane) to evaluate the effects of the anisotropic material layout. The results were compared with GEANT4 Monte Carlo simulation using the manufacturer specified material density and chemical composition data. Results: Compared with water, the differences from the range pull back by the printed blocks varied and corresponded well with the material CT Hounsfield unit. The measurement results were in agreement with Monte Carlo simulation. However, depending on the technology, inhomogeneity existed in the printed cubes evidenced from CT images. The effect of such inhomogeneity on the proton beam is to be investigated. Conclusion: Printed blocks by three different 3D printing technologies were characterized for proton beam with measurements and Monte Carlo simulation. The effects of the printing technologies in proton range and stopping power were studied. The derived results can be applied when specific devices are used in proton radiotherapy.« less

Thermoluminescence due to tunneling in nanodosimetric materials: A Monte Carlo study

NASA Astrophysics Data System (ADS)

Pagonis, Vasilis; Truong, Phuc

2018-02-01

Thermoluminescence (TL) signals from nanodosimetric materials have been studied extensively during the past twenty years, especially in the area of nanomaterials doped with rare earths. One of the primary effects being studied experimentally have been possible correlations between the nanocrystal size and the shape and magnitude of TL signals. While there is an abundance of experimental studies attempting to establish such correlations, the underlying mechanism is not well understood. This paper is a Monte Carlo simulation study of the effect of nanocrystal size on the TL signals, for materials in which quantum tunneling is the dominant recombination mechanism. TL signals are simulated for a random distribution of electrons and positive ions, by varying the following parameters in the model: the radius of the crystal R, tunneling length a, and the relative concentrations of electrons and ions. The simulations demonstrate that as the radius of the nanocrystals becomes larger, the peaks of the TL glow curves shift towards lower temperatures and changes occur in both peak intensity and peak width. For large crystals with a constant density of positive ions, the TL glow curves reach the analytical limit expected for bulk materials. The commonly used assumption of nearest neighbor interactions is examined within the model, and simulated examples are given in which this assumption breaks down. It is demonstrated that the Monte Carlo method presented in this paper can also be used for linearly modulated infrared stimulated luminescence (LM-IRSL) signals, which are of importance in luminescence dosimetry and luminescence dating applications. New experimental data are presented for Durango apatite, a material which is known to exhibit strong anomalous fading due to tunneling; the experimental data is compared with the model. The relevance of the simulated results for luminescence dosimetry is discussed.

Applying Monte Carlo Simulation to Launch Vehicle Design and Requirements Analysis

NASA Technical Reports Server (NTRS)

Hanson, J. M.; Beard, B. B.

2010-01-01

This Technical Publication (TP) is meant to address a number of topics related to the application of Monte Carlo simulation to launch vehicle design and requirements analysis. Although the focus is on a launch vehicle application, the methods may be applied to other complex systems as well. The TP is organized so that all the important topics are covered in the main text, and detailed derivations are in the appendices. The TP first introduces Monte Carlo simulation and the major topics to be discussed, including discussion of the input distributions for Monte Carlo runs, testing the simulation, how many runs are necessary for verification of requirements, what to do if results are desired for events that happen only rarely, and postprocessing, including analyzing any failed runs, examples of useful output products, and statistical information for generating desired results from the output data. Topics in the appendices include some tables for requirements verification, derivation of the number of runs required and generation of output probabilistic data with consumer risk included, derivation of launch vehicle models to include possible variations of assembled vehicles, minimization of a consumable to achieve a two-dimensional statistical result, recontact probability during staging, ensuring duplicated Monte Carlo random variations, and importance sampling.

The effect of carrier gas flow rate and source cell temperature on low pressure organic vapor phase deposition simulation by direct simulation Monte Carlo method

PubMed Central

Wada, Takao; Ueda, Noriaki

2013-01-01

The process of low pressure organic vapor phase deposition (LP-OVPD) controls the growth of amorphous organic thin films, where the source gases (Alq3 molecule, etc.) are introduced into a hot wall reactor via an injection barrel using an inert carrier gas (N2 molecule). It is possible to control well the following substrate properties such as dopant concentration, deposition rate, and thickness uniformity of the thin film. In this paper, we present LP-OVPD simulation results using direct simulation Monte Carlo-Neutrals (Particle-PLUS neutral module) which is commercial software adopting direct simulation Monte Carlo method. By estimating properly the evaporation rate with experimental vaporization enthalpies, the calculated deposition rates on the substrate agree well with the experimental results that depend on carrier gas flow rate and source cell temperature. PMID:23674843

Result of Monte-Carlo simulation of electron-photon cascades in lead and layers of lead-scintillator

NASA Technical Reports Server (NTRS)

Wasilewski, A.; Krys, E.

1985-01-01

Results of Monte-Carlo simulation of electromagnetic cascade development in lead and lead-scintillator sandwiches are analyzed. It is demonstrated that the structure function for core approximation is not applicable in the case in which the primary energy is higher than 100 GeV. The simulation data has shown that introducing an inhomogeneous chamber structure results in subsequent reduction of secondary particles.

GPU accelerated Monte-Carlo simulation of SEM images for metrology

NASA Astrophysics Data System (ADS)

Verduin, T.; Lokhorst, S. R.; Hagen, C. W.

2016-03-01

In this work we address the computation times of numerical studies in dimensional metrology. In particular, full Monte-Carlo simulation programs for scanning electron microscopy (SEM) image acquisition are known to be notoriously slow. Our quest in reducing the computation time of SEM image simulation has led us to investigate the use of graphics processing units (GPUs) for metrology. We have succeeded in creating a full Monte-Carlo simulation program for SEM images, which runs entirely on a GPU. The physical scattering models of this GPU simulator are identical to a previous CPU-based simulator, which includes the dielectric function model for inelastic scattering and also refinements for low-voltage SEM applications. As a case study for the performance, we considered the simulated exposure of a complex feature: an isolated silicon line with rough sidewalls located on a at silicon substrate. The surface of the rough feature is decomposed into 408 012 triangles. We have used an exposure dose of 6 mC/cm2, which corresponds to 6 553 600 primary electrons on average (Poisson distributed). We repeat the simulation for various primary electron energies, 300 eV, 500 eV, 800 eV, 1 keV, 3 keV and 5 keV. At first we run the simulation on a GeForce GTX480 from NVIDIA. The very same simulation is duplicated on our CPU-based program, for which we have used an Intel Xeon X5650. Apart from statistics in the simulation, no difference is found between the CPU and GPU simulated results. The GTX480 generates the images (depending on the primary electron energy) 350 to 425 times faster than a single threaded Intel X5650 CPU. Although this is a tremendous speedup, we actually have not reached the maximum throughput because of the limited amount of available memory on the GTX480. Nevertheless, the speedup enables the fast acquisition of simulated SEM images for metrology. We now have the potential to investigate case studies in CD-SEM metrology, which otherwise would take unreasonable amounts of computation time.

Multi-fidelity methods for uncertainty quantification in transport problems

NASA Astrophysics Data System (ADS)

Tartakovsky, G.; Yang, X.; Tartakovsky, A. M.; Barajas-Solano, D. A.; Scheibe, T. D.; Dai, H.; Chen, X.

2016-12-01

We compare several multi-fidelity approaches for uncertainty quantification in flow and transport simulations that have a lower computational cost than the standard Monte Carlo method. The cost reduction is achieved by combining a small number of high-resolution (high-fidelity) simulations with a large number of low-resolution (low-fidelity) simulations. We propose a new method, a re-scaled Multi Level Monte Carlo (rMLMC) method. The rMLMC is based on the idea that the statistics of quantities of interest depends on scale/resolution. We compare rMLMC with existing multi-fidelity methods such as Multi Level Monte Carlo (MLMC) and reduced basis methods and discuss advantages of each approach.

Use of the FLUKA Monte Carlo code for 3D patient-specific dosimetry on PET-CT and SPECT-CT images*

PubMed Central

Botta, F; Mairani, A; Hobbs, R F; Vergara Gil, A; Pacilio, M; Parodi, K; Cremonesi, M; Coca Pérez, M A; Di Dia, A; Ferrari, M; Guerriero, F; Battistoni, G; Pedroli, G; Paganelli, G; Torres Aroche, L A; Sgouros, G

2014-01-01

Patient-specific absorbed dose calculation for nuclear medicine therapy is a topic of increasing interest. 3D dosimetry at the voxel level is one of the major improvements for the development of more accurate calculation techniques, as compared to the standard dosimetry at the organ level. This study aims to use the FLUKA Monte Carlo code to perform patient-specific 3D dosimetry through direct Monte Carlo simulation on PET-CT and SPECT-CT images. To this aim, dedicated routines were developed in the FLUKA environment. Two sets of simulations were performed on model and phantom images. Firstly, the correct handling of PET and SPECT images was tested under the assumption of homogeneous water medium by comparing FLUKA results with those obtained with the voxel kernel convolution method and with other Monte Carlo-based tools developed to the same purpose (the EGS-based 3D-RD software and the MCNP5-based MCID). Afterwards, the correct integration of the PET/SPECT and CT information was tested, performing direct simulations on PET/CT images for both homogeneous (water) and non-homogeneous (water with air, lung and bone inserts) phantoms. Comparison was performed with the other Monte Carlo tools performing direct simulation as well. The absorbed dose maps were compared at the voxel level. In the case of homogeneous water, by simulating 108 primary particles a 2% average difference with respect to the kernel convolution method was achieved; such difference was lower than the statistical uncertainty affecting the FLUKA results. The agreement with the other tools was within 3–4%, partially ascribable to the differences among the simulation algorithms. Including the CT-based density map, the average difference was always within 4% irrespective of the medium (water, air, bone), except for a maximum 6% value when comparing FLUKA and 3D-RD in air. The results confirmed that the routines were properly developed, opening the way for the use of FLUKA for patient-specific, image-based dosimetry in nuclear medicine. PMID:24200697

Comparison of deterministic and stochastic methods for time-dependent Wigner simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Sihong, E-mail: sihong@math.pku.edu.cn; Sellier, Jean Michel, E-mail: jeanmichel.sellier@parallel.bas.bg

2015-11-01

Recently a Monte Carlo method based on signed particles for time-dependent simulations of the Wigner equation has been proposed. While it has been thoroughly validated against physical benchmarks, no technical study about its numerical accuracy has been performed. To this end, this paper presents the first step towards the construction of firm mathematical foundations for the signed particle Wigner Monte Carlo method. An initial investigation is performed by means of comparisons with a cell average spectral element method, which is a highly accurate deterministic method and utilized to provide reference solutions. Several different numerical tests involving the time-dependent evolution ofmore » a quantum wave-packet are performed and discussed in deep details. In particular, this allows us to depict a set of crucial criteria for the signed particle Wigner Monte Carlo method to achieve a satisfactory accuracy.« less

Monte Carlo Simulations of Arterial Imaging with Optical Coherence Tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Amendt, P.; Estabrook, K.; Everett, M.

2000-02-01

The laser-tissue interaction code LATIS [London et al., Appl. Optics 36, 9068 ( 1998)] is used to analyze photon scattering histories representative of optical coherence tomography (OCT) experiment performed at Lawrence Livermore National Laboratory. Monte Carlo photonics with Henyey-Greenstein anisotropic scattering is implemented and used to simulate signal discrimination of intravascular structure. An analytic model is developed and used to obtain a scaling law relation for optimization of the OCT signal and to validate Monte Carlo photonics. The appropriateness of the Henyey-Greenstein phase function is studied by direct comparison with more detailed Mie scattering theory using an ensemble of sphericalmore » dielectric scatterers. Modest differences are found between the two prescriptions for describing photon angular scattering in tissue. In particular, the Mie scattering phase functions provide less overall reflectance signal but more signal contrast compared to the Henyey-Greenstein formulation.« less

A new variable parallel holes collimator for scintigraphic device with validation method based on Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Trinci, G.; Massari, R.; Scandellari, M.; Boccalini, S.; Costantini, S.; Di Sero, R.; Basso, A.; Sala, R.; Scopinaro, F.; Soluri, A.

2010-09-01

The aim of this work is to show a new scintigraphic device able to change automatically the length of its collimator in order to adapt the spatial resolution value to gamma source distance. This patented technique replaces the need for collimator change that standard gamma cameras still feature. Monte Carlo simulations represent the best tool in searching new technological solutions for such an innovative collimation structure. They also provide a valid analysis on response of gamma cameras performances as well as on advantages and limits of this new solution. Specifically, Monte Carlo simulations are realized with GEANT4 (GEometry ANd Tracking) framework and the specific simulation object is a collimation method based on separate blocks that can be brought closer and farther, in order to reach and maintain specific spatial resolution values for all source-detector distances. To verify the accuracy and the faithfulness of these simulations, we have realized experimental measurements with identical setup and conditions. This confirms the power of the simulation as an extremely useful tool, especially where new technological solutions need to be studied, tested and analyzed before their practical realization. The final aim of this new collimation system is the improvement of the SPECT techniques, with the real control of the spatial resolution value during tomographic acquisitions. This principle did allow us to simulate a tomographic acquisition of two capillaries of radioactive solution, in order to verify the possibility to clearly distinguish them.

A fully-implicit Particle-In-Cell Monte Carlo Collision code for the simulation of inductively coupled plasmas

NASA Astrophysics Data System (ADS)

Mattei, S.; Nishida, K.; Onai, M.; Lettry, J.; Tran, M. Q.; Hatayama, A.

2017-12-01

We present a fully-implicit electromagnetic Particle-In-Cell Monte Carlo collision code, called NINJA, written for the simulation of inductively coupled plasmas. NINJA employs a kinetic enslaved Jacobian-Free Newton Krylov method to solve self-consistently the interaction between the electromagnetic field generated by the radio-frequency coil and the plasma response. The simulated plasma includes a kinetic description of charged and neutral species as well as the collision processes between them. The algorithm allows simulations with cell sizes much larger than the Debye length and time steps in excess of the Courant-Friedrichs-Lewy condition whilst preserving the conservation of the total energy. The code is applied to the simulation of the plasma discharge of the Linac4 H- ion source at CERN. Simulation results of plasma density, temperature and EEDF are discussed and compared with optical emission spectroscopy measurements. A systematic study of the energy conservation as a function of the numerical parameters is presented.

A Monte Carlo studies of the entrance foil material in a target assembly for FDG production

DOE Office of Scientific and Technical Information (OSTI.GOV)

Merouani, A.; El Khayati, N.; EL Ghayour, A.

2015-07-01

In this work, a Monte Carlo simulation was performed for different entrance foil Materials in the target assembly for [{sup 18}F] FDG production, to investigate the neutron generations in the entrance foil. However, the objective is to study a materials that has the more or less similar mechanical properties as the Havar{sup R} foil with less generation of secondary particles and without affecting, the yield of FDG production. (authors)

How uncertain is the future of electric vehicle market: Results from Monte Carlo simulations using a nested logit model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Changzheng; Oak Ridge National Lab.; Lin, Zhenhong

Plug-in electric vehicles (PEVs) are widely regarded as an important component of the technology portfolio designed to accomplish policy goals in sustainability and energy security. However, the market acceptance of PEVs in the future remains largely uncertain from today's perspective. By integrating a consumer choice model based on nested multinomial logit and Monte Carlo simulation, this study analyzes the uncertainty of PEV market penetration using Monte Carlo simulation. Results suggest that the future market for PEVs is highly uncertain and there is a substantial risk of low penetration in the early and midterm market. Top factors contributing to market sharemore » variability are price sensitivities, energy cost, range limitation, and charging availability. The results also illustrate the potential effect of public policies in promoting PEVs through investment in battery technology and infrastructure deployment. Here, continued improvement of battery technologies and deployment of charging infrastructure alone do not necessarily reduce the spread of market share distributions, but may shift distributions toward right, i.e., increase the probability of having great market success.« less

How uncertain is the future of electric vehicle market: Results from Monte Carlo simulations using a nested logit model

DOE PAGES

Liu, Changzheng; Oak Ridge National Lab.; Lin, Zhenhong; ...

2016-12-08

Plug-in electric vehicles (PEVs) are widely regarded as an important component of the technology portfolio designed to accomplish policy goals in sustainability and energy security. However, the market acceptance of PEVs in the future remains largely uncertain from today's perspective. By integrating a consumer choice model based on nested multinomial logit and Monte Carlo simulation, this study analyzes the uncertainty of PEV market penetration using Monte Carlo simulation. Results suggest that the future market for PEVs is highly uncertain and there is a substantial risk of low penetration in the early and midterm market. Top factors contributing to market sharemore » variability are price sensitivities, energy cost, range limitation, and charging availability. The results also illustrate the potential effect of public policies in promoting PEVs through investment in battery technology and infrastructure deployment. Here, continued improvement of battery technologies and deployment of charging infrastructure alone do not necessarily reduce the spread of market share distributions, but may shift distributions toward right, i.e., increase the probability of having great market success.« less

Massively parallelized Monte Carlo software to calculate the light propagation in arbitrarily shaped 3D turbid media

NASA Astrophysics Data System (ADS)

Zoller, Christian; Hohmann, Ansgar; Ertl, Thomas; Kienle, Alwin

2017-07-01

The Monte Carlo method is often referred as the gold standard to calculate the light propagation in turbid media [1]. Especially for complex shaped geometries where no analytical solutions are available the Monte Carlo method becomes very important [1, 2]. In this work a Monte Carlo software is presented, to simulate the light propagation in complex shaped geometries. To improve the simulation time the code is based on OpenCL such that graphics cards can be used as well as other computing devices. Within the software an illumination concept is presented to realize easily all kinds of light sources, like spatial frequency domain (SFD), optical fibers or Gaussian beam profiles. Moreover different objects, which are not connected to each other, can be considered simultaneously, without any additional preprocessing. This Monte Carlo software can be used for many applications. In this work the transmission spectrum of a tooth and the color reconstruction of a virtual object are shown, using results from the Monte Carlo software.

92 Years of the Ising Model: A High Resolution Monte Carlo Study

NASA Astrophysics Data System (ADS)

Xu, Jiahao; Ferrenberg, Alan M.; Landau, David P.

2018-04-01

Using extensive Monte Carlo simulations that employ the Wolff cluster flipping and data analysis with histogram reweighting and quadruple precision arithmetic, we have investigated the critical behavior of the simple cubic Ising model with lattice sizes ranging from 163 to 10243. By analyzing data with cross correlations between various thermodynamic quantities obtained from the same data pool, we obtained the critical inverse temperature K c = 0.221 654 626(5) and the critical exponent of the correlation length ν = 0.629 912(86) with precision that improves upon previous Monte Carlo estimates.

Accelerate quasi Monte Carlo method for solving systems of linear algebraic equations through shared memory

NASA Astrophysics Data System (ADS)

Lai, Siyan; Xu, Ying; Shao, Bo; Guo, Menghan; Lin, Xiaola

2017-04-01

In this paper we study on Monte Carlo method for solving systems of linear algebraic equations (SLAE) based on shared memory. Former research demostrated that GPU can effectively speed up the computations of this issue. Our purpose is to optimize Monte Carlo method simulation on GPUmemoryachritecture specifically. Random numbers are organized to storein shared memory, which aims to accelerate the parallel algorithm. Bank conflicts can be avoided by our Collaborative Thread Arrays(CTA)scheme. The results of experiments show that the shared memory based strategy can speed up the computaions over than 3X at most.

Theoretical Grounds for the Propagation of Uncertainties in Monte Carlo Particle Transport

NASA Astrophysics Data System (ADS)

Saracco, Paolo; Pia, Maria Grazia; Batic, Matej

2014-04-01

We introduce a theoretical framework for the calculation of uncertainties affecting observables produced by Monte Carlo particle transport, which derive from uncertainties in physical parameters input into simulation. The theoretical developments are complemented by a heuristic application, which illustrates the method of calculation in a streamlined simulation environment.

Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water

ERIC Educational Resources Information Center

Gergely, John Robert

2009-01-01

Obtaining an accurate microscopic description of water structure and dynamics is of great interest to molecular biology researchers and in the physics and quantum chemistry simulation communities. This dissertation describes efforts to apply quantum Monte Carlo methods to this problem with the goal of making progress toward a fully "ab initio"…

Estimating Uncertainty in N2O Emissions from US Cropland Soils

USDA-ARS?s Scientific Manuscript database

A Monte Carlo analysis was combined with an empirically-based approach to quantify uncertainties in soil N2O emissions from US croplands estimated with the DAYCENT simulation model. Only a subset of croplands was simulated in the Monte Carlo analysis which was used to infer uncertainties across the ...

Teaching Markov Chain Monte Carlo: Revealing the Basic Ideas behind the Algorithm

ERIC Educational Resources Information Center

Stewart, Wayne; Stewart, Sepideh

2014-01-01

For many scientists, researchers and students Markov chain Monte Carlo (MCMC) simulation is an important and necessary tool to perform Bayesian analyses. The simulation is often presented as a mathematical algorithm and then translated into an appropriate computer program. However, this can result in overlooking the fundamental and deeper…

Monte Carlo simulation models of breeding-population advancement.

Treesearch

J.N. King; G.R. Johnson

1993-01-01

Five generations of population improvement were modeled using Monte Carlo simulations. The model was designed to address questions that are important to the development of an advanced generation breeding population. Specifically we addressed the effects on both gain and effective population size of different mating schemes when creating a recombinant population for...

A preliminary Monte Carlo study for the treatment head of a carbon-ion radiotherapy facility using TOPAS

NASA Astrophysics Data System (ADS)

Liu, Hongdong; Zhang, Lian; Chen, Zhi; Liu, Xinguo; Dai, Zhongying; Li, Qiang; Xu, Xie George

2017-09-01

In medical physics it is desirable to have a Monte Carlo code that is less complex, reliable yet flexible for dose verification, optimization, and component design. TOPAS is a newly developed Monte Carlo simulation tool which combines extensive radiation physics libraries available in Geant4 code, easyto-use geometry and support for visualization. Although TOPAS has been widely tested and verified in simulations of proton therapy, there has been no reported application for carbon ion therapy. To evaluate the feasibility and accuracy of TOPAS simulations for carbon ion therapy, a licensed TOPAS code (version 3_0_p1) was used to carry out a dosimetric study of therapeutic carbon ions. Results of depth dose profile based on different physics models have been obtained and compared with the measurements. It is found that the G4QMD model is at least as accurate as the TOPAS default BIC physics model for carbon ions, but when the energy is increased to relatively high levels such as 400 MeV/u, the G4QMD model shows preferable performance. Also, simulations of special components used in the treatment head at the Institute of Modern Physics facility was conducted to investigate the Spread-Out dose distribution in water. The physical dose in water of SOBP was found to be consistent with the aim of the 6 cm ridge filter.

Levofloxacin Penetration into Epithelial Lining Fluid as Determined by Population Pharmacokinetic Modeling and Monte Carlo Simulation

PubMed Central

Drusano, G. L.; Preston, S. L.; Gotfried, M. H.; Danziger, L. H.; Rodvold, K. A.

2002-01-01

Levofloxacin was administered orally to steady state to volunteers randomly in doses of 500 and 750 mg. Plasma and epithelial lining fluid (ELF) samples were obtained at 4, 12, and 24 h after the final dose. All data were comodeled in a population pharmacokinetic analysis employing BigNPEM. Penetration was evaluated from the population mean parameter vector values and from the results of a 1,000-subject Monte Carlo simulation. Evaluation from the population mean values demonstrated a penetration ratio (ELF/plasma) of 1.16. The Monte Carlo simulation provided a measure of dispersion, demonstrating a mean ratio of 3.18, with a median of 1.43 and a 95% confidence interval of 0.14 to 19.1. Population analysis with Monte Carlo simulation provides the best and least-biased estimate of penetration. It also demonstrates clearly that we can expect differences in penetration between patients. This analysis did not deal with inflammation, as it was performed in volunteers. The influence of lung pathology on penetration needs to be examined. PMID:11796385

Geant4 hadronic physics for space radiation environment.

PubMed

Ivantchenko, Anton V; Ivanchenko, Vladimir N; Molina, Jose-Manuel Quesada; Incerti, Sebastien L

2012-01-01

To test and to develop Geant4 (Geometry And Tracking version 4) Monte Carlo hadronic models with focus on applications in a space radiation environment. The Monte Carlo simulations have been performed using the Geant4 toolkit. Binary (BIC), its extension for incident light ions (BIC-ion) and Bertini (BERT) cascades were used as main Monte Carlo generators. For comparisons purposes, some other models were tested too. The hadronic testing suite has been used as a primary tool for model development and validation against experimental data. The Geant4 pre-compound (PRECO) and de-excitation (DEE) models were revised and improved. Proton, neutron, pion, and ion nuclear interactions were simulated with the recent version of Geant4 9.4 and were compared with experimental data from thin and thick target experiments. The Geant4 toolkit offers a large set of models allowing effective simulation of interactions of particles with matter. We have tested different Monte Carlo generators with our hadronic testing suite and accordingly we can propose an optimal configuration of Geant4 models for the simulation of the space radiation environment.

Equivalence of Brownian dynamics and dynamic Monte Carlo simulations in multicomponent colloidal suspensions.

PubMed

Cuetos, Alejandro; Patti, Alessandro

2015-08-01

We propose a simple but powerful theoretical framework to quantitatively compare Brownian dynamics (BD) and dynamic Monte Carlo (DMC) simulations of multicomponent colloidal suspensions. By extending our previous study focusing on monodisperse systems of rodlike colloids, here we generalize the formalism described there to multicomponent colloidal mixtures and validate it by investigating the dynamics in isotropic and liquid crystalline phases containing spherical and rodlike particles. In order to investigate the dynamics of multicomponent colloidal systems by DMC simulations, it is key to determine the elementary time step of each species and establish a unique timescale. This is crucial to consistently study the dynamics of colloidal particles with different geometry. By analyzing the mean-square displacement, the orientation autocorrelation functions, and the self part of the van Hove correlation functions, we show that DMC simulation is a very convenient and reliable technique to describe the stochastic dynamics of any multicomponent colloidal system. Our theoretical formalism can be easily extended to any colloidal system containing size and/or shape polydisperse particles.

Spatial interpolation of forest conditions using co-conditional geostatistical simulation

Treesearch

H. Todd Mowrer

2000-01-01

In recent work the author used the geostatistical Monte Carlo technique of sequential Gaussian simulation (s.G.s.) to investigate uncertainty in a GIS analysis of potential old-growth forest areas. The current study compares this earlier technique to that of co-conditional simulation, wherein the spatial cross-correlations between variables are included. As in the...

Computer Simulation as an Aid for Management of an Information System.

ERIC Educational Resources Information Center

Simmonds, W. H.; And Others

The aim of this study was to develop methods, based upon computer simulation, of designing information systems and illustrate the use of these methods by application to an information service. The method developed is based upon Monte Carlo and discrete event simulation techniques and is described in an earlier report - Sira report R412 Organizing…

Window for Optimal Frequency Operation and Reliability of 3DEG and 2DEG Channels for Oxide Microwave MESFETs and HFETs

DTIC Science & Technology

2016-04-01

noise, and energy relaxation for doped zinc-oxide and structured ZnO transistor materials with a 2-D electron gas (2DEG) channel subjected to a strong...function on the time delay. Closed symbols represent the Monte Carlo data with hot-phonon effect at different electron gas density: 1•1017 cm-3...Monte Carlo simulation is performed for electron gas density of 1•1018 cm-3. Figure 18. Monte Carlo simulation of density-dependent hot-electron energy

EVALUATING THE SENSITIVITY OF RADIONUCLIDE DETECTORS FOR CONDUCTING A MARITIME ON-BOARD SEARCH USING MONTE CARLO SIMULATION IMPLEMENTED IN AVERT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harris, S; Dave Dunn, D

The sensitivity of two specific types of radionuclide detectors for conducting an on-board search in the maritime environment was evaluated using Monte Carlo simulation implemented in AVERT{reg_sign}. AVERT{reg_sign}, short for the Automated Vulnerability Evaluation for Risk of Terrorism, is personal computer based vulnerability assessment software developed by the ARES Corporation. The sensitivity of two specific types of radionuclide detectors for conducting an on-board search in the maritime environment was evaluated using Monte Carlo simulation. The detectors, a RadPack and also a Personal Radiation Detector (PRD), were chosen from the class of Human Portable Radiation Detection Systems (HPRDS). Human Portable Radiationmore » Detection Systems (HPRDS) serve multiple purposes. In the maritime environment, there is a need to detect, localize, characterize, and identify radiological/nuclear (RN) material or weapons. The RadPack is a commercially available broad-area search device used for gamma and also for neutron detection. The PRD is chiefly used as a personal radiation protection device. It is also used to detect contraband radionuclides and to localize radionuclide sources. Neither device has the capacity to characterize or identify radionuclides. The principal aim of this study was to investigate the sensitivity of both the RadPack and the PRD while being used under controlled conditions in a simulated maritime environment for detecting hidden RN contraband. The detection distance varies by the source strength and the shielding present. The characterization parameters of the source are not indicated in this report so the results summarized are relative. The Monte Carlo simulation results indicate the probability of detection of the RN source at certain distances from the detector which is a function of transverse speed and instrument sensitivity for the specified RN source.« less

Study of the impact of artificial articulations on the dose distribution under medical irradiation

NASA Astrophysics Data System (ADS)

Buffard, E.; Gschwind, R.; Makovicka, L.; Martin, E.; Meunier, C.; David, C.

2005-02-01

Perturbations due to the presence of high density heterogeneities in the body are not correctly taken into account in the Treatment Planning Systems currently available for external radiotherapy. For this reason, the accuracy of the dose distribution calculations has to be improved by using Monte Carlo simulations. In a previous study, we established a theoretical model by using the Monte Carlo code EGSnrc [I. Kawrakow, D.W.O. Rogers, The EGSnrc code system: MC simulation of electron and photon transport. Technical Report PIRS-701, NRCC, Ottawa, Canada, 2000] in order to obtain the dose distributions around simple heterogeneities. These simulations were then validated by experimental results obtained with thermoluminescent dosemeters and an ionisation chamber. The influence of samples composed of hip prostheses materials (titanium alloy and steel) and a substitute of bone were notably studied. A more complex model was then developed with the Monte Carlo code BEAMnrc [D.W.O. Rogers, C.M. MA, G.X. Ding, B. Walters, D. Sheikh-Bagheri, G.G. Zhang, BEAMnrc Users Manual. NRC Report PPIRS 509(a) rev F, 2001] in order to take into account the hip prosthesis geometry. The simulation results were compared to experimental measurements performed in a water phantom, in the case of a standard treatment of a pelvic cancer for one of the beams passing through the implant. These results have shown the great influence of the prostheses on the dose distribution.

Finite-size scaling study of the two-dimensional Blume-Capel model

NASA Astrophysics Data System (ADS)

Beale, Paul D.

1986-02-01

The phase diagram of the two-dimensional Blume-Capel model is investigated by using the technique of phenomenological finite-size scaling. The location of the tricritical point and the values of the critical and tricritical exponents are determined. The location of the tricritical point (Tt=0.610+/-0.005, Dt=1.9655+/-0.0010) is well outside the error bars for the value quoted in previous Monte Carlo simulations but in excellent agreement with more recent Monte Carlo renormalization-group results. The values of the critical and tricritical exponents, with the exception of the leading thermal tricritical exponent, are in excellent agreement with previous calculations, conjectured values, and Monte Carlo renormalization-group studies.

Pharmacokinetics, milk penetration and PK/PD analysis by Monte Carlo simulation of marbofloxacin, after intravenous and intramuscular administration to lactating goats.

PubMed

Lorenzutti, A M; Litterio, N J; Himelfarb, M A; Zarazaga, M D P; San Andrés, M I; De Lucas, J J

2017-12-01

The main objectives of this study were (i) to evaluate the serum pharmacokinetic behaviour and milk penetration of marbofloxacin (MFX; 5 mg/kg), after intravenous (IV) and intramuscular (IM) administration in lactating goats and simulate a multidose regimen on steady-state conditions, (ii) to determine the minimum inhibitory concentration (MIC) and mutant prevention concentration (MPC) of coagulase negative staphylococci (CNS) isolated from caprine mastitis in Córdoba, Argentina and (iii) to make a PK/PD analysis by Monte Carlo simulation from steady-state pharmacokinetic parameters of MFX by IV and IM routes to evaluate the efficacy and risk of the emergence of resistance. The study was carried out with six healthy, female, adult Anglo Nubian lactating goats. Marbofloxacin was administered at 5 mg/kg bw by IV and IM route. Serum and milk concentrations of MFX were determined with HPLC/uv. From 106 regional strains of CNS isolated from caprine mastitis in herds from Córdoba, Argentina, MICs and MPCs were determined. MIC 90 and MPC 90 were 0.4 and 6.4 μg/ml, respectively. MIC and MPC-based PK/PD analysis by Monte Carlo simulation indicates that IV and IM administration of MFX in lactating goats may not be adequate to recommend it as an empirical therapy against CNS, because the most exigent endpoints were not reached. Moreover, this dose regimen could increase the probability of selecting mutants and resulting in emergence of resistance. Based on the results of Monte Carlo simulation, the optimal dose of MFX to achieve an adequate antimicrobial efficacy should be 10 mg/kg, but it is important take into account that fluoroquinolones are substrates of efflux pumps, and this fact may determine that assumption of linear pharmacokinetics at high doses of MFX may be incorrect. © 2017 John Wiley & Sons Ltd.

Energy Storage Analysis of a Mixed R161/MOF-5 Nanoparticle Nanofluid Based on Molecular Simulations

PubMed Central

Wang, Qiang; Tang, Shengli; Li, Leilei

2018-01-01

The thermal properties of refrigerants can be modified by adding porous nanoparticles into them. Here, molecular simulations, including molecular dynamics and grand canonical Monte Carlo, were employed to study the thermal energy storage properties of an R161/MOF-5 nanofluid. The results show that the thermodynamic energy change of MOF-5 nanoparticles is linear to the temperature. The adsorption heat calculated by grand canonical Monte Carlo is close to that calculated by the Clausius–Clapeyron equation. Additionally, a negative enhancement of the thermal energy storage capacity of the R161/MOF-5 nanofluid is found near the phase transition area. PMID:29783773

Energy Storage Analysis of a Mixed R161/MOF-5 Nanoparticle Nanofluid Based on Molecular Simulations.

PubMed

Wang, Qiang; Tang, Shengli; Li, Leilei

2018-05-20

The thermal properties of refrigerants can be modified by adding porous nanoparticles into them. Here, molecular simulations, including molecular dynamics and grand canonical Monte Carlo, were employed to study the thermal energy storage properties of an R161/MOF-5 nanofluid. The results show that the thermodynamic energy change of MOF-5 nanoparticles is linear to the temperature. The adsorption heat calculated by grand canonical Monte Carlo is close to that calculated by the Clausius⁻Clapeyron equation. Additionally, a negative enhancement of the thermal energy storage capacity of the R161/MOF-5 nanofluid is found near the phase transition area.

Monte Carlo simulations of magnetic properties of Kekulene structure bilayers separate by a nonmagnetic with RKKY interactions

NASA Astrophysics Data System (ADS)

Jabar, A.; Masrour, R.

2018-05-01

The magnetic properties of magnetic bilayers of Kekulene structure separate by a nonmagnetic layer with Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interactions with Ising spin model have been studied using Monte Carlo simulations. The RKKY interaction between the bilayers of Kekulene is considered for different distances. The transition temperature has been deduced from the magnetizations and magnetic susceptibilities partial for a fixed value of nonmagnetic layer. The reduced transition temperatures are also deduced from the total magnetization and total magnetic susceptibilities with different values of L. The magnetic hysteresis cycles of systems have been determined.

SU-F-T-657: In-Room Neutron Dose From High Energy Photon Beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christ, D; Ding, G

Purpose: To estimate neutron dose inside the treatment room from photodisintegration events in high energy photon beams using Monte Carlo simulations and experimental measurements. Methods: The Monte Carlo code MCNP6 was used for the simulations. An Eberline ESP-1 Smart Portable Neutron Detector was used to measure neutron dose. A water phantom was centered at isocenter on the treatment couch, and the detector was placed near the phantom. A Varian 2100EX linear accelerator delivered an 18MV open field photon beam to the phantom at 400MU/min, and a camera captured the detector readings. The experimental setup was modeled in the Monte Carlomore » simulation. The source was modeled for two extreme cases: a) hemispherical photon source emitting from the target and b) cone source with an angle of the primary collimator cone. The model includes the target, primary collimator, flattening filter, secondary collimators, water phantom, detector and concrete walls. Energy deposition tallies were measured for neutrons in the detector and for photons at the center of the phantom. Results: For an 18MV beam with an open 10cm by 10cm field and the gantry at 180°, the Monte Carlo simulations predict the neutron dose in the detector to be 0.11% of the photon dose in the water phantom for case a) and 0.01% for case b). The measured neutron dose is 0.04% of the photon dose. Considering the range of neutron dose predicted by Monte Carlo simulations, the calculated results are in good agreement with measurements. Conclusion: We calculated in-room neutron dose by using Monte Carlo techniques, and the predicted neutron dose is confirmed by experimental measurements. If we remodel the source as an electron beam hitting the target for a more accurate representation of the bremsstrahlung fluence, it is feasible that the Monte Carlo simulations can be used to help in shielding designs.« less

System reliability of randomly vibrating structures: Computational modeling and laboratory testing

NASA Astrophysics Data System (ADS)

Sundar, V. S.; Ammanagi, S.; Manohar, C. S.

2015-09-01

The problem of determination of system reliability of randomly vibrating structures arises in many application areas of engineering. We discuss in this paper approaches based on Monte Carlo simulations and laboratory testing to tackle problems of time variant system reliability estimation. The strategy we adopt is based on the application of Girsanov's transformation to the governing stochastic differential equations which enables estimation of probability of failure with significantly reduced number of samples than what is needed in a direct simulation study. Notably, we show that the ideas from Girsanov's transformation based Monte Carlo simulations can be extended to conduct laboratory testing to assess system reliability of engineering structures with reduced number of samples and hence with reduced testing times. Illustrative examples include computational studies on a 10-degree of freedom nonlinear system model and laboratory/computational investigations on road load response of an automotive system tested on a four-post test rig.

Equations of state and stability of MgSiO 3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen

2014-11-10

In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO 3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO 3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from ourmore » QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.« less

Self-Assembly of Molecular Threads into Reversible Gels

NASA Astrophysics Data System (ADS)

Sayar, Mehmet; Stupp, Samuel I.

2001-03-01

Reversible gels formed by low concentrations of molecular gelators that self-assemble into fibers with molecular width and extremely long length have been studied via Monte Carlo simulations. The gelators of interest have two kinds of interactions, one governs self-assembly into fibers and the other provides inter-fiber connectivity to drive the formation of a network. The off-lattice Monte Carlo simulation presented here is based on a point particle representation of gelators. In this model each particle can form only two strong bonds, that enable linear fiber formation, but a variable number of weak bonds which provide inter-fiber connectivity. The gel formation has been studied as a function of concentration of monomers, the strength of interactions, number of bonding sites per particle for weak interactions, and the stiffness of the fibers. The simulation results are compared with two experimental systems synthesized in our group in order to understand gelation mechanisms.

Kinetic Monte Carlo modeling of chemical reactions coupled with heat transfer.

PubMed

Castonguay, Thomas C; Wang, Feng

2008-03-28

In this paper, we describe two types of effective events for describing heat transfer in a kinetic Monte Carlo (KMC) simulation that may involve stochastic chemical reactions. Simulations employing these events are referred to as KMC-TBT and KMC-PHE. In KMC-TBT, heat transfer is modeled as the stochastic transfer of "thermal bits" between adjacent grid points. In KMC-PHE, heat transfer is modeled by integrating the Poisson heat equation for a short time. Either approach is capable of capturing the time dependent system behavior exactly. Both KMC-PHE and KMC-TBT are validated by simulating pure heat transfer in a rod and a square and modeling a heated desorption problem where exact numerical results are available. KMC-PHE is much faster than KMC-TBT and is used to study the endothermic desorption of a lattice gas. Interesting findings from this study are reported.

Kinetic Monte Carlo modeling of chemical reactions coupled with heat transfer

NASA Astrophysics Data System (ADS)

Castonguay, Thomas C.; Wang, Feng

2008-03-01

In this paper, we describe two types of effective events for describing heat transfer in a kinetic Monte Carlo (KMC) simulation that may involve stochastic chemical reactions. Simulations employing these events are referred to as KMC-TBT and KMC-PHE. In KMC-TBT, heat transfer is modeled as the stochastic transfer of "thermal bits" between adjacent grid points. In KMC-PHE, heat transfer is modeled by integrating the Poisson heat equation for a short time. Either approach is capable of capturing the time dependent system behavior exactly. Both KMC-PHE and KMC-TBT are validated by simulating pure heat transfer in a rod and a square and modeling a heated desorption problem where exact numerical results are available. KMC-PHE is much faster than KMC-TBT and is used to study the endothermic desorption of a lattice gas. Interesting findings from this study are reported.

LLNL Mercury Project Trinity Open Science Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brantley, Patrick; Dawson, Shawn; McKinley, Scott

2016-04-20

The Mercury Monte Carlo particle transport code developed at Lawrence Livermore National Laboratory (LLNL) is used to simulate the transport of radiation through urban environments. These challenging calculations include complicated geometries and require significant computational resources to complete. As a result, a question arises as to the level of convergence of the calculations with Monte Carlo simulation particle count. In the Trinity Open Science calculations, one main focus was to investigate convergence of the relevant simulation quantities with Monte Carlo particle count to assess the current simulation methodology. Both for this application space but also of more general applicability, wemore » also investigated the impact of code algorithms on parallel scaling on the Trinity machine as well as the utilization of the Trinity DataWarp burst buffer technology in Mercury via the LLNL Scalable Checkpoint/Restart (SCR) library.« less

Determining the Statistical Power of the Kolmogorov-Smirnov and Anderson-Darling Goodness-of-Fit Tests via Monte Carlo Simulation

DTIC Science & Technology

2016-12-01

KS and AD Statistical Power via Monte Carlo Simulation Statistical power is the probability of correctly rejecting the null hypothesis when the...Select a caveat DISTRIBUTION STATEMENT A. Approved for public release: distribution unlimited. Determining the Statistical Power...real-world data to test the accuracy of the simulation. Statistical comparison of these metrics can be necessary when making such a determination

Computer simulation of stochastic processes through model-sampling (Monte Carlo) techniques.

PubMed

Sheppard, C W.

1969-03-01

A simple Monte Carlo simulation program is outlined which can be used for the investigation of random-walk problems, for example in diffusion, or the movement of tracers in the blood circulation. The results given by the simulation are compared with those predicted by well-established theory, and it is shown how the model can be expanded to deal with drift, and with reflexion from or adsorption at a boundary.

Structure and Thermodynamics of Polyolefin Melts

NASA Astrophysics Data System (ADS)

Weinhold, J. D.; Curro, J. G.; Habenschuss, A.; Londono, J. D.

1997-03-01

Subtle differences in the intermolecular packing of various polyolefins can create dissimilar permeability and mixing behavior. We have used a combination of the Polymer Reference Interaction Site Model (PRISM) and Monte Carlo simulation to study the structural and thermodynamic properties of realistic models for polyolefins. Results for polyisobutylene and syndiotactic polypropylene will be presented along with comparisons to wide-angle x-ray scattering experiments and properties determined from previous studies of polyethylene and isotactic polypropylene. Our technique uses a Monte Carlo simulation on an isolated molecule to determine the polymer's intramolecular structure. With this information, PRISM theory can predict the intermolecular packing for any liquid density and/or mixture composition in a computationally efficient manner. This approach will then be used to explore the mixing behavior of these polyolefins.

Monte-Carlo simulations of a coarse-grained model for α-oligothiophenes

NASA Astrophysics Data System (ADS)

Almutairi, Amani; Luettmer-Strathmann, Jutta

The interfacial layer of an organic semiconductor in contact with a metal electrode has important effects on the performance of thin-film devices. However, the structure of this layer is not easy to model. Oligothiophenes are small, π-conjugated molecules with applications in organic electronics that also serve as small-molecule models for polythiophenes. α-hexithiophene (6T) is a six-ring molecule, whose adsorption on noble metal surfaces has been studied extensively (see, e.g., Ref.). In this work, we develop a coarse-grained model for α-oligothiophenes. We describe the molecules as linear chains of bonded, discotic particles with Gay-Berne potential interactions between non-bonded ellipsoids. We perform Monte Carlo simulations to study the structure of isolated and adsorbed molecules

Effect of the surface charge discretization on electric double layers: a Monte Carlo simulation study.

PubMed

Madurga, Sergio; Martín-Molina, Alberto; Vilaseca, Eudald; Mas, Francesc; Quesada-Pérez, Manuel

2007-06-21

The structure of the electric double layer in contact with discrete and continuously charged planar surfaces is studied within the framework of the primitive model through Monte Carlo simulations. Three different discretization models are considered together with the case of uniform distribution. The effect of discreteness is analyzed in terms of charge density profiles. For point surface groups, a complete equivalence with the situation of uniformly distributed charge is found if profiles are exclusively analyzed as a function of the distance to the charged surface. However, some differences are observed moving parallel to the surface. Significant discrepancies with approaches that do not account for discreteness are reported if charge sites of finite size placed on the surface are considered.

Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

DOE PAGES

Alfonso, Dominic R.; Tafen, De Nyago

2015-04-28

The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out formore » the purpose of understanding the predicted trends.« less

Improvement of Simulation Method in Validation of Software of the Coordinate Measuring Systems

NASA Astrophysics Data System (ADS)

Nieciąg, Halina

2015-10-01

Software is used in order to accomplish various tasks at each stage of the functioning of modern measuring systems. Before metrological confirmation of measuring equipment, the system has to be validated. This paper discusses the method for conducting validation studies of a fragment of software to calculate the values of measurands. Due to the number and nature of the variables affecting the coordinate measurement results and the complex character and multi-dimensionality of measurands, the study used the Monte Carlo method of numerical simulation. The article presents an attempt of possible improvement of results obtained by classic Monte Carlo tools. The algorithm LHS (Latin Hypercube Sampling) was implemented as alternative to the simple sampling schema of classic algorithm.

Monte Carlo simulation of elongating metallic nanowires in the presence of surfactants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gimenez, M. Cecilia; Reinaudi, Luis, E-mail: luis.reinaudi@unc.edu.ar; Leiva, Ezequiel P. M.

2015-12-28

Nanowires of different metals undergoing elongation were studied by means of canonical Monte Carlo simulations and the embedded atom method representing the interatomic potentials. The presence of a surfactant medium was emulated by the introduction of an additional stabilization energy, represented by a parameter Q. Several values of the parameter Q and temperatures were analyzed. In general, it was observed for all studied metals that, as Q increases, there is a greater elongation before the nanowire breaks. In the case of silver, linear monatomic chains several atoms long formed at intermediate values of Q and low temperatures. Similar observations weremore » made for the case of silver-gold alloys when the medium interacted selectively with Ag.« less

COMPARISON OF MONTE CARLO METHODS FOR NONLINEAR RADIATION TRANSPORT

DOE Office of Scientific and Technical Information (OSTI.GOV)

W. R. MARTIN; F. B. BROWN

2001-03-01

Five Monte Carlo methods for solving the nonlinear thermal radiation transport equations are compared. The methods include the well-known Implicit Monte Carlo method (IMC) developed by Fleck and Cummings, an alternative to IMC developed by Carter and Forest, an ''exact'' method recently developed by Ahrens and Larsen, and two methods recently proposed by Martin and Brown. The five Monte Carlo methods are developed and applied to the radiation transport equation in a medium assuming local thermodynamic equilibrium. Conservation of energy is derived and used to define appropriate material energy update equations for each of the methods. Details of the Montemore » Carlo implementation are presented, both for the random walk simulation and the material energy update. Simulation results for all five methods are obtained for two infinite medium test problems and a 1-D test problem, all of which have analytical solutions. Conclusions regarding the relative merits of the various schemes are presented.« less

Use of Fluka to Create Dose Calculations

NASA Technical Reports Server (NTRS)

Lee, Kerry T.; Barzilla, Janet; Townsend, Lawrence; Brittingham, John

2012-01-01

Monte Carlo codes provide an effective means of modeling three dimensional radiation transport; however, their use is both time- and resource-intensive. The creation of a lookup table or parameterization from Monte Carlo simulation allows users to perform calculations with Monte Carlo results without replicating lengthy calculations. FLUKA Monte Carlo transport code was used to develop lookup tables and parameterizations for data resulting from the penetration of layers of aluminum, polyethylene, and water with areal densities ranging from 0 to 100 g/cm^2. Heavy charged ion radiation including ions from Z=1 to Z=26 and from 0.1 to 10 GeV/nucleon were simulated. Dose, dose equivalent, and fluence as a function of particle identity, energy, and scattering angle were examined at various depths. Calculations were compared against well-known results and against the results of other deterministic and Monte Carlo codes. Results will be presented.

Pushing the limits of Monte Carlo simulations for the three-dimensional Ising model

NASA Astrophysics Data System (ADS)

Ferrenberg, Alan M.; Xu, Jiahao; Landau, David P.

2018-04-01

While the three-dimensional Ising model has defied analytic solution, various numerical methods like Monte Carlo, Monte Carlo renormalization group, and series expansion have provided precise information about the phase transition. Using Monte Carlo simulation that employs the Wolff cluster flipping algorithm with both 32-bit and 53-bit random number generators and data analysis with histogram reweighting and quadruple precision arithmetic, we have investigated the critical behavior of the simple cubic Ising Model, with lattice sizes ranging from 163 to 10243. By analyzing data with cross correlations between various thermodynamic quantities obtained from the same data pool, e.g., logarithmic derivatives of magnetization and derivatives of magnetization cumulants, we have obtained the critical inverse temperature Kc=0.221 654 626 (5 ) and the critical exponent of the correlation length ν =0.629 912 (86 ) with precision that exceeds all previous Monte Carlo estimates.

Analysis of vibrational-translational energy transfer using the direct simulation Monte Carlo method

NASA Technical Reports Server (NTRS)

Boyd, Iain D.

1991-01-01

A new model is proposed for energy transfer between the vibrational and translational modes for use in the direct simulation Monte Carlo method (DSMC). The model modifies the Landau-Teller theory for a harmonic oscillator and the rate transition is related to an experimental correlation for the vibrational relaxation time. Assessment of the model is made with respect to three different computations: relaxation in a heat bath, a one-dimensional shock wave, and hypersonic flow over a two-dimensional wedge. These studies verify that the model achieves detailed balance, and excellent agreement with experimental data is obtained in the shock wave calculation. The wedge flow computation reveals that the usual phenomenological method for simulating vibrational nonequilibrium in the DSMC technique predicts much higher vibrational temperatures in the wake region.

Teaching Ionic Solvation Structure with a Monte Carlo Liquid Simulation Program

NASA Astrophysics Data System (ADS)

Serrano, Agostinho; Santos, Flávia M. T.; Greca, Ileana M.

2004-09-01

It is shown how basic aspects of ionic solvation structure, a fundamental topic for understanding different concepts and levels of representations of chemical structure and transformation, can be taught with the help of a Monte Carlo simulation package for molecular liquids. By performing a pair distribution function analysis of the solvation of Na + , Cl , and Ar in water, it is shown that it is feasible to explain the differences in solvation for these differently charged solutes. Visual representations of the solvated ions can also be employed to help the teaching activity. This may serve as an introduction to the study of solvation structure in chemistry undergraduate courses. The advantages of using tested, up-to-date scientific simulation programs as the fundamental bricks in the construction of virtual laboratories is also discussed.

Conjuring the ghosts of missing children: a Monte Carlo simulation of reproductive restraint in Tokugawa Japan.

PubMed

Drixler, Fabian F

2015-04-01

This article quantifies the frequency of infanticide and abortion in one region of Japan by comparing observed fertility in a sample of 4.9 million person-years (1660-1872) with a Monte Carlo simulation of how many conceptions and births that population should have experienced. The simulation uses empirical values for the determinants of fertility from Eastern Japan itself as well as the best available studies of comparable populations. This procedure reveals that in several decades of the eighteenth century, at least 40% of pregnancies must have ended in either an induced abortion or an infanticide. In addition, the simulation results imply a rapid decline in the incidence of infanticide and abortion during the nineteenth century, when in a reverse fertility transition, this premodern family-planning regime gave way to a new age of large families.

OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN TUNGSTEN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2015-04-16

We used our recently developed lattice-based object kinetic Monte Carlo code; KSOME [1] to carryout simulations of radiation damage in bulk tungsten at temperatures of 300, and 2050 K for various dose rates. Displacement cascades generated from molecular dynamics (MD) simulations for PKA energies at 60, 75 and 100 keV provided residual point defect distributions. It was found that the number density of vacancies in the simulation box does not change with dose rate while the number density of vacancy clusters slightly decreases with dose rate indicating that bigger clusters are formed at larger dose rates. At 300 K, althoughmore » the average vacancy cluster size increases slightly, the vast majority of vacancies exist as mono-vacancies. At 2050 K no accumulation of defects was observed during irradiation over a wide range of dose rates for all PKA energies studied in this work.« less

A Wigner Monte Carlo approach to density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, J.M., E-mail: jeanmichel.sellier@gmail.com; Dimov, I.

2014-08-01

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

Percentage depth dose evaluation in heterogeneous media using thermoluminescent dosimetry

PubMed Central

da Rosa, L.A.R.; Campos, L.T.; Alves, V.G.L.; Batista, D.V.S.; Facure, A.

2010-01-01

The purpose of this study is to investigate the influence of lung heterogeneity inside a soft tissue phantom on percentage depth dose (PDD). PDD curves were obtained experimentally using LiF:Mg,Ti (TLD‐100) thermoluminescent detectors and applying Eclipse treatment planning system algorithms Batho, modified Batho (M‐Batho or BMod), equivalent TAR (E‐TAR or EQTAR), and anisotropic analytical algorithm (AAA) for a 15 MV photon beam and field sizes of 1×1,2×2,5×5, and 10×10cm2. Monte Carlo simulations were performed using the DOSRZnrc user code of EGSnrc. The experimental results agree with Monte Carlo simulations for all irradiation field sizes. Comparisons with Monte Carlo calculations show that the AAA algorithm provides the best simulations of PDD curves for all field sizes investigated. However, even this algorithm cannot accurately predict PDD values in the lung for field sizes of 1×1 and 2×2cm2. An overdosage in the lung of about 40% and 20% is calculated by the AAA algorithm close to the interface soft tissue/lung for 1×1 and 2×2cm2 field sizes, respectively. It was demonstrated that differences of 100% between Monte Carlo results and the algorithms Batho, modified Batho, and equivalent TAR responses may exist inside the lung region for the 1×1cm2 field. PACS number: 87.55.kd

Monte Carlo Methods in Materials Science Based on FLUKA and ROOT

NASA Technical Reports Server (NTRS)

Pinsky, Lawrence; Wilson, Thomas; Empl, Anton; Andersen, Victor

2003-01-01

A comprehensive understanding of mitigation measures for space radiation protection necessarily involves the relevant fields of nuclear physics and particle transport modeling. One method of modeling the interaction of radiation traversing matter is Monte Carlo analysis, a subject that has been evolving since the very advent of nuclear reactors and particle accelerators in experimental physics. Countermeasures for radiation protection from neutrons near nuclear reactors, for example, were an early application and Monte Carlo methods were quickly adapted to this general field of investigation. The project discussed here is concerned with taking the latest tools and technology in Monte Carlo analysis and adapting them to space applications such as radiation shielding design for spacecraft, as well as investigating how next-generation Monte Carlos can complement the existing analytical methods currently used by NASA. We have chosen to employ the Monte Carlo program known as FLUKA (A legacy acronym based on the German for FLUctuating KAscade) used to simulate all of the particle transport, and the CERN developed graphical-interface object-oriented analysis software called ROOT. One aspect of space radiation analysis for which the Monte Carlo s are particularly suited is the study of secondary radiation produced as albedoes in the vicinity of the structural geometry involved. This broad goal of simulating space radiation transport through the relevant materials employing the FLUKA code necessarily requires the addition of the capability to simulate all heavy-ion interactions from 10 MeV/A up to the highest conceivable energies. For all energies above 3 GeV/A the Dual Parton Model (DPM) is currently used, although the possible improvement of the DPMJET event generator for energies 3-30 GeV/A is being considered. One of the major tasks still facing us is the provision for heavy ion interactions below 3 GeV/A. The ROOT interface is being developed in conjunction with the CERN ALICE (A Large Ion Collisions Experiment) software team through an adaptation of their existing AliROOT (ALICE Using ROOT) architecture. In order to check our progress against actual data, we have chosen to simulate the ATIC14 (Advanced Thin Ionization Calorimeter) cosmic-ray astrophysics balloon payload as well as neutron fluences in the Mir spacecraft. This paper contains a summary of status of this project, and a roadmap to its successful completion.

Simultaneous scanning of two mice in a small-animal PET scanner: a simulation-based assessment of the signal degradation

NASA Astrophysics Data System (ADS)

Reilhac, Anthonin; Boisson, Frédéric; Wimberley, Catriona; Parmar, Arvind; Zahra, David; Hamze, Hasar; Davis, Emma; Arthur, Andrew; Bouillot, Caroline; Charil, Arnaud; Grégoire, Marie-Claude

2016-02-01

In PET imaging, research groups have recently proposed different experimental set ups allowing multiple animals to be simultaneously imaged in a scanner in order to reduce the costs and increase the throughput. In those studies, the technical feasibility was demonstrated and the signal degradation caused by additional mice in the FOV characterized, however, the impact of the signal degradation on the outcome of a PET study has not yet been studied. Here we thoroughly investigated, using Monte Carlo simulated [18F]FDG and [11C]Raclopride PET studies, different experimental designs for whole-body and brain acquisitions of two mice and assessed the actual impact on the detection of biological variations as compared to a single-mouse setting. First, we extended the validation of the PET-SORTEO Monte Carlo simulation platform for the simultaneous simulation of two animals. Then, we designed [18F]FDG and [11C]Raclopride input mouse models for the simulation of realistic whole-body and brain PET studies. Simulated studies allowed us to accurately estimate the differences in detection between single- and dual-mode acquisition settings that are purely the result of having two animals in the FOV. Validation results showed that PET-SORTEO accurately reproduced the spatial resolution and noise degradations that were observed with actual dual phantom experiments. The simulated [18F]FDG whole-body study showed that the resolution loss due to the off-center positioning of the mice was the biggest contributing factor in signal degradation at the pixel level and a minimal inter-animal distance as well as the use of reconstruction methods with resolution modeling should be preferred. Dual mode acquisition did not have a major impact on ROI-based analysis except in situations where uptake values in organs from the same subject were compared. The simulated [11C]Raclopride study however showed that dual-mice imaging strongly reduced the sensitivity to variations when mice were positioned side-by-side while no sensitivity reduction was observed when they were facing each other. This is the first study showing the impact of different experimental designs for whole-body and brain acquisitions of two mice on the quality of the results using Monte Carlo simulated [18F]FDG and [11C]Raclopride PET studies.

Optical roughness BRDF model for reverse Monte Carlo simulation of real material thermal radiation transfer.

PubMed

Su, Peiran; Eri, Qitai; Wang, Qiang

2014-04-10

Optical roughness was introduced into the bidirectional reflectance distribution function (BRDF) model to simulate the reflectance characteristics of thermal radiation. The optical roughness BRDF model stemmed from the influence of surface roughness and wavelength on the ray reflectance calculation. This model was adopted to simulate real metal emissivity. The reverse Monte Carlo method was used to display the distribution of reflectance rays. The numerical simulations showed that the optical roughness BRDF model can calculate the wavelength effect on emissivity and simulate the real metal emissivity variance with incidence angles.

Monte Carlo Study of Cosmic-Ray Propagation in the Galaxy and Diffuse Gamma-Ray Production

NASA Astrophysics Data System (ADS)

Huang, C.-Y.; Pohl, M.

This talk present preliminary results for the time-dependent cosmic-ray propagation in the Galaxy by a fully 3-dimensional Monte Carlo simulation. The distribution of cosmic-rays (both protons and helium nuclei) in the Galaxy is studied on various spatial scales for both constant and variable cosmic-ray sources. The continuous diffuse gamma-ray emission produced by cosmic-rays during the propagation is evaluated. The results will be compared with calculations made with other propagation models.

Chain pooling to minimize prediction error in subset regression. [Monte Carlo studies using population models

NASA Technical Reports Server (NTRS)

Holms, A. G.

1974-01-01

Monte Carlo studies using population models intended to represent response surface applications are reported. Simulated experiments were generated by adding pseudo random normally distributed errors to population values to generate observations. Model equations were fitted to the observations and the decision procedure was used to delete terms. Comparison of values predicted by the reduced models with the true population values enabled the identification of deletion strategies that are approximately optimal for minimizing prediction errors.

A Monte Carlo Simulation of Brownian Motion in the Freshman Laboratory

ERIC Educational Resources Information Center

Anger, C. D.; Prescott, J. R.

1970-01-01

Describes a dry- lab" experiment for the college freshman laboratory, in which the essential features of Browian motion are given principles, using the Monte Carlo technique. Calculations principles, using the Monte Carlo technique. Calculations are carried out by a computation sheme based on computer language. Bibliography. (LC)

TU-H-207A-02: Relative Importance of the Various Factors Influencing the Accuracy of Monte Carlo Simulated CT Dose Index

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marous, L; Muryn, J; Liptak, C

2016-06-15

Purpose: Monte Carlo simulation is a frequently used technique for assessing patient dose in CT. The accuracy of a Monte Carlo program is often validated using the standard CT dose index (CTDI) phantoms by comparing simulated and measured CTDI{sub 100}. To achieve good agreement, many input parameters in the simulation (e.g., energy spectrum and effective beam width) need to be determined. However, not all the parameters have equal importance. Our aim was to assess the relative importance of the various factors that influence the accuracy of simulated CTDI{sub 100}. Methods: A Monte Carlo program previously validated for a clinical CTmore » system was used to simulate CTDI{sub 100}. For the standard CTDI phantoms (32 and 16 cm in diameter), CTDI{sub 100} values from central and four peripheral locations at 70 and 120 kVp were first simulated using a set of reference input parameter values (treated as the truth). To emulate the situation in which the input parameter values used by the researcher may deviate from the truth, additional simulations were performed in which intentional errors were introduced into the input parameters, the effects of which on simulated CTDI{sub 100} were analyzed. Results: At 38.4-mm collimation, errors in effective beam width up to 5.0 mm showed negligible effects on simulated CTDI{sub 100} (<1.0%). Likewise, errors in acrylic density of up to 0.01 g/cm{sup 3} resulted in small CTDI{sub 100} errors (<2.5%). In contrast, errors in spectral HVL produced more significant effects: slight deviations (±0.2 mm Al) produced errors up to 4.4%, whereas more extreme deviations (±1.4 mm Al) produced errors as high as 25.9%. Lastly, ignoring the CT table introduced errors up to 13.9%. Conclusion: Monte Carlo simulated CTDI{sub 100} is insensitive to errors in effective beam width and acrylic density. However, they are sensitive to errors in spectral HVL. To obtain accurate results, the CT table should not be ignored. This work was supported by a Faculty Research and Development Award from Cleveland State University.« less

APS undulator and wiggler sources: Monte-Carlo simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, S.L.; Lai, B.; Viccaro, P.J.

1992-02-01

Standard insertion devices will be provided to each sector by the Advanced Photon Source. It is important to define the radiation characteristics of these general purpose devices. In this document,results of Monte-Carlo simulation are presented. These results, based on the SHADOW program, include the APS Undulator A (UA), Wiggler A (WA), and Wiggler B (WB).

A systematic framework for Monte Carlo simulation of remote sensing errors map in carbon assessments

Treesearch

S. Healey; P. Patterson; S. Urbanski

2014-01-01

Remotely sensed observations can provide unique perspective on how management and natural disturbance affect carbon stocks in forests. However, integration of these observations into formal decision support will rely upon improved uncertainty accounting. Monte Carlo (MC) simulations offer a practical, empirical method of accounting for potential remote sensing errors...

Monte Carlo simulations of coherent backscatter for identification of the optical coefficients of biological tissues in vivo

NASA Astrophysics Data System (ADS)

Eddowes, M. H.; Mills, T. N.; Delpy, D. T.

1995-05-01

A Monte Carlo model of light backscattered from turbid media has been used to simulate the effects of weak localization in biological tissues. A validation technique is used that implies that for the scattering and absorption coefficients and for refractive index mismatches found in tissues, the Monte Carlo method is likely to provide more accurate results than the methods previously used. The model also has the ability to simulate the effects of various illumination profiles and other laboratory-imposed conditions. A curve-fitting routine has been developed that might be used to extract the optical coefficients from the angular intensity profiles seen in experiments on turbid biological tissues, data that could be obtained in vivo.

Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces

NASA Astrophysics Data System (ADS)

Goujon, Florent; Bêche, Bruno; Malfreyt, Patrice; Ghoufi, Aziz

2018-03-01

In this work, we implement for the first time the radial-based tail methods for Monte Carlo simulations of cylindrical interfaces. The efficiency of this method is then evaluated through the calculation of surface tension and coexisting properties. We show that the inclusion of tail corrections during the course of the Monte Carlo simulation impacts the coexisting and the interfacial properties. We establish that the long range corrections to the surface tension are the same order of magnitude as those obtained from planar interface. We show that the slab-based tail method does not amend the localization of the Gibbs equimolar dividing surface. Additionally, a non-monotonic behavior of surface tension is exhibited as a function of the radius of the equimolar dividing surface.

Monte Carlo source simulation technique for solution of interference reactions in INAA experiments: a preliminary report

NASA Astrophysics Data System (ADS)

Allaf, M. Athari; Shahriari, M.; Sohrabpour, M.

2004-04-01

A new method using Monte Carlo source simulation of interference reactions in neutron activation analysis experiments has been developed. The neutron spectrum at the sample location has been simulated using the Monte Carlo code MCNP and the contributions of different elements to produce a specified gamma line have been determined. The produced response matrix has been used to measure peak areas and the sample masses of the elements of interest. A number of benchmark experiments have been performed and the calculated results verified against known values. The good agreement obtained between the calculated and known values suggests that this technique may be useful for the elimination of interference reactions in neutron activation analysis.

Force field development with GOMC, a fast new Monte Carlo molecular simulation code

NASA Astrophysics Data System (ADS)

Mick, Jason Richard

In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date for these compounds, capable of reproducing pure fluid behavior and binary mixture behavior to a high degree of accuracy.

The influence of Monte Carlo source parameters on detector design and dose perturbation in small field dosimetry

NASA Astrophysics Data System (ADS)

Charles, P. H.; Crowe, S. B.; Kairn, T.; Knight, R.; Hill, B.; Kenny, J.; Langton, C. M.; Trapp, J. V.

2014-03-01

To obtain accurate Monte Carlo simulations of small radiation fields, it is important model the initial source parameters (electron energy and spot size) accurately. However recent studies have shown that small field dosimetry correction factors are insensitive to these parameters. The aim of this work is to extend this concept to test if these parameters affect dose perturbations in general, which is important for detector design and calculating perturbation correction factors. The EGSnrc C++ user code cavity was used for all simulations. Varying amounts of air between 0 and 2 mm were deliberately introduced upstream to a diode and the dose perturbation caused by the air was quantified. These simulations were then repeated using a range of initial electron energies (5.5 to 7.0 MeV) and electron spot sizes (0.7 to 2.2 FWHM). The resultant dose perturbations were large. For example 2 mm of air caused a dose reduction of up to 31% when simulated with a 6 mm field size. However these values did not vary by more than 2 % when simulated across the full range of source parameters tested. If a detector is modified by the introduction of air, one can be confident that the response of the detector will be the same across all similar linear accelerators and the Monte Carlo modelling of each machine is not required.

Probabilistic composite micromechanics

NASA Technical Reports Server (NTRS)

Stock, T. A.; Bellini, P. X.; Murthy, P. L. N.; Chamis, C. C.

1988-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material properties at the micro level. Regression results are presented to show the relative correlation between predicted and response variables in the study.

Lens implementation on the GATE Monte Carlo toolkit for optical imaging simulation.

PubMed

Kang, Han Gyu; Song, Seong Hyun; Han, Young Been; Kim, Kyeong Min; Hong, Seong Jong

2018-02-01

Optical imaging techniques are widely used for in vivo preclinical studies, and it is well known that the Geant4 Application for Emission Tomography (GATE) can be employed for the Monte Carlo (MC) modeling of light transport inside heterogeneous tissues. However, the GATE MC toolkit is limited in that it does not yet include optical lens implementation, even though this is required for a more realistic optical imaging simulation. We describe our implementation of a biconvex lens into the GATE MC toolkit to improve both the sensitivity and spatial resolution for optical imaging simulation. The lens implemented into the GATE was validated against the ZEMAX optical simulation using an US air force 1951 resolution target. The ray diagrams and the charge-coupled device images of the GATE optical simulation agreed with the ZEMAX optical simulation results. In conclusion, the use of a lens on the GATE optical simulation could improve the image quality of bioluminescence and fluorescence significantly as compared with pinhole optics. (2018) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE).

Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?

PubMed

Kim, Jihan; Rodgers, Jocelyn M; Athènes, Manuel; Smit, Berend

2011-10-11

In the waste recycling Monte Carlo (WRMC) algorithm, (1) multiple trial states may be simultaneously generated and utilized during Monte Carlo moves to improve the statistical accuracy of the simulations, suggesting that such an algorithm may be well posed for implementation in parallel on graphics processing units (GPUs). In this paper, we implement two waste recycling Monte Carlo algorithms in CUDA (Compute Unified Device Architecture) using uniformly distributed random trial states and trial states based on displacement random-walk steps, and we test the methods on a methane-zeolite MFI framework system to evaluate their utility. We discuss the specific implementation details of the waste recycling GPU algorithm and compare the methods to other parallel algorithms optimized for the framework system. We analyze the relationship between the statistical accuracy of our simulations and the CUDA block size to determine the efficient allocation of the GPU hardware resources. We make comparisons between the GPU and the serial CPU Monte Carlo implementations to assess speedup over conventional microprocessors. Finally, we apply our optimized GPU algorithms to the important problem of determining free energy landscapes, in this case for molecular motion through the zeolite LTA.

Estimation of distributional parameters for censored trace level water quality data: 2. Verification and applications

USGS Publications Warehouse

Helsel, Dennis R.; Gilliom, Robert J.

1986-01-01

Estimates of distributional parameters (mean, standard deviation, median, interquartile range) are often desired for data sets containing censored observations. Eight methods for estimating these parameters have been evaluated by R. J. Gilliom and D. R. Helsel (this issue) using Monte Carlo simulations. To verify those findings, the same methods are now applied to actual water quality data. The best method (lowest root-mean-squared error (rmse)) over all parameters, sample sizes, and censoring levels is log probability regression (LR), the method found best in the Monte Carlo simulations. Best methods for estimating moment or percentile parameters separately are also identical to the simulations. Reliability of these estimates can be expressed as confidence intervals using rmse and bias values taken from the simulation results. Finally, a new simulation study shows that best methods for estimating uncensored sample statistics from censored data sets are identical to those for estimating population parameters. Thus this study and the companion study by Gilliom and Helsel form the basis for making the best possible estimates of either population parameters or sample statistics from censored water quality data, and for assessments of their reliability.

Antihydrogen from positronium impact with cold antiprotons: a Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Cassidy, D. B.; Merrison, J. P.; Charlton, M.; Mitroy, J.; Ryzhikh, G.

1999-04-01

A Monte Carlo simulation of the reaction to form antihydrogen by positronium impact upon antiprotons has been undertaken. Total and differential cross sections have been utilized as inputs to the simulation which models the conditions foreseen in planned antihydrogen formation experiments using positrons and antiprotons held in Penning traps. Thus, predictions of antihydrogen production rates, angular distributions and the variation of the mean antihydrogen temperature as a function of incident positronium kinetic energy have been produced.

Study of the IMRT interplay effect using a 4DCT Monte Carlo dose calculation.

PubMed

Jensen, Michael D; Abdellatif, Ady; Chen, Jeff; Wong, Eugene

2012-04-21

Respiratory motion may lead to dose errors when treating thoracic and abdominal tumours with radiotherapy. The interplay between complex multileaf collimator patterns and patient respiratory motion could result in unintuitive dose changes. We have developed a treatment reconstruction simulation computer code that accounts for interplay effects by combining multileaf collimator controller log files, respiratory trace log files, 4DCT images and a Monte Carlo dose calculator. Two three-dimensional (3D) IMRT step-and-shoot plans, a concave target and integrated boost were delivered to a 1D rigid motion phantom. Three sets of experiments were performed with 100%, 50% and 25% duty cycle gating. The log files were collected, and five simulation types were performed on each data set: continuous isocentre shift, discrete isocentre shift, 4DCT, 4DCT delivery average and 4DCT plan average. Analysis was performed using 3D gamma analysis with passing criteria of 2%, 2 mm. The simulation framework was able to demonstrate that a single fraction of the integrated boost plan was more sensitive to interplay effects than the concave target. Gating was shown to reduce the interplay effects. We have developed a 4DCT Monte Carlo simulation method that accounts for IMRT interplay effects with respiratory motion by utilizing delivery log files.

Flexible Charged Macromolecules on Mixed Fluid Lipid Membranes: Theory and Monte Carlo Simulations

PubMed Central

Tzlil, Shelly; Ben-Shaul, Avinoam

2005-01-01

Fluid membranes containing charged lipids enhance binding of oppositely charged proteins by mobilizing these lipids into the interaction zone, overcoming the concomitant entropic losses due to lipid segregation and lower conformational freedom upon macromolecule adsorption. We study this energetic-entropic interplay using Monte Carlo simulations and theory. Our model system consists of a flexible cationic polyelectrolyte, interacting, via Debye-Hückel and short-ranged repulsive potentials, with membranes containing neutral lipids, 1% tetravalent, and 10% (or 1%) monovalent anionic lipids. Adsorption onto a fluid membrane is invariably stronger than to an equally charged frozen or uniform membrane. Although monovalent lipids may suffice for binding rigid macromolecules, polyvalent counter-lipids (e.g., phosphatidylinositol 4,5 bisphosphate), whose entropy loss upon localization is negligible, are crucial for binding flexible macromolecules, which lose conformational entropy upon adsorption. Extending Rosenbluth's Monte Carlo scheme we directly simulate polymer adsorption on fluid membranes. Yet, we argue that similar information could be derived from a biased superposition of quenched membrane simulations. Using a simple cell model we account for surface concentration effects, and show that the average adsorption probabilities on annealed and quenched membranes coincide at vanishing surface concentrations. We discuss the relevance of our model to the electrostatic-switch mechanism of, e.g., the myristoylated alanine-rich C kinase substrate protein. PMID:16126828

[Evaluation of Organ Dose Estimation from Indices of CT Dose Using Dose Index Registry].

PubMed

Iriuchijima, Akiko; Fukushima, Yasuhiro; Ogura, Akio

Direct measurement of each patient organ dose from computed tomography (CT) is not possible. Most methods to estimate patient organ dose is using Monte Carlo simulation with dedicated software. However, dedicated software is too expensive for small scale hospitals. Not every hospital can estimate organ dose with dedicated software. The purpose of this study was to evaluate the simple method of organ dose estimation using some common indices of CT dose. The Monte Carlo simulation software Radimetrics (Bayer) was used for calculating organ dose and analysis relationship between indices of CT dose and organ dose. Multidetector CT scanners were compared with those from two manufactures (LightSpeed VCT, GE Healthcare; SOMATOM Definition Flash, Siemens Healthcare). Using stored patient data from Radimetrics, the relationships between indices of CT dose and organ dose were indicated as each formula for estimating organ dose. The accuracy of estimation method of organ dose was compared with the results of Monte Carlo simulation using the Bland-Altman plots. In the results, SSDE was the feasible index for estimation organ dose in almost organs because it reflected each patient size. The differences of organ dose between estimation and simulation were within 23%. In conclusion, our estimation method of organ dose using indices of CT dose is convenient for clinical with accuracy.

A reappraisal of drug release laws using Monte Carlo simulations: the prevalence of the Weibull function.

PubMed

Kosmidis, Kosmas; Argyrakis, Panos; Macheras, Panos

2003-07-01

To verify the Higuchi law and study the drug release from cylindrical and spherical matrices by means of Monte Carlo computer simulation. A one-dimensional matrix, based on the theoretical assumptions of the derivation of the Higuchi law, was simulated and its time evolution was monitored. Cylindrical and spherical three-dimensional lattices were simulated with sites at the boundary of the lattice having been denoted as leak sites. Particles were allowed to move inside it using the random walk model. Excluded volume interactions between the particles was assumed. We have monitored the system time evolution for different lattice sizes and different initial particle concentrations. The Higuchi law was verified using the Monte Carlo technique in a one-dimensional lattice. It was found that Fickian drug release from cylindrical matrices can be approximated nicely with the Weibull function. A simple linear relation between the Weibull function parameters and the specific surface of the system was found. Drug release from a matrix, as a result of a diffusion process assuming excluded volume interactions between the drug molecules, can be described using a Weibull function. This model, although approximate and semiempirical, has the benefit of providing a simple physical connection between the model parameters and the system geometry, which was something missing from other semiempirical models.

Increased dose near the skin due to electromagnetic surface beacon transponder.

PubMed

Ahn, Kang-Hyun; Manger, Ryan; Halpern, Howard J; Aydogan, Bulent

2015-05-08

The purpose of this study was to evaluate the increased dose near the skin from an electromagnetic surface beacon transponder, which is used for localization and tracking organ motion. The bolus effect due to the copper coil surface beacon was evaluated with radiographic film measurements and Monte Carlo simulations. Various beam incidence angles were evaluated for both 6 MV and 18 MV experimentally. We performed simulations using a general-purpose Monte Carlo code MCNPX (Monte Carlo N-Particle) to supplement the experimental data. We modeled the surface beacon geometry using the actual mass of the glass vial and copper coil placed in its L-shaped polyethylene terephthalate tubing casing. Film dosimetry measured factors of 2.2 and 3.0 enhancement in the surface dose for normally incident 6 MV and 18 MV beams, respectively. Although surface dose further increased with incidence angle, the relative contribution from the bolus effect was reduced at the oblique incidence. The enhancement factors were 1.5 and 1.8 for 6 MV and 18 MV, respectively, at an incidence angle of 60°. Monte Carlo simulation confirmed the experimental results and indicated that the epidermal skin dose can reach approximately 50% of the dose at dmax at normal incidence. The overall effect could be acceptable considering the skin dose enhancement is confined to a small area (~ 1 cm2), and can be further reduced by using an opposite beam technique. Further clinical studies are justified in order to study the dosimetric benefit versus possible cosmetic effects of the surface beacon. One such clinical situation would be intact breast radiation therapy, especially large-breasted women.

Response Matrix Monte Carlo for electron transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ballinger, C.T.; Nielsen, D.E. Jr.; Rathkopf, J.A.

1990-11-01

A Response Matrix Monte Carol (RMMC) method has been developed for solving electron transport problems. This method was born of the need to have a reliable, computationally efficient transport method for low energy electrons (below a few hundred keV) in all materials. Today, condensed history methods are used which reduce the computation time by modeling the combined effect of many collisions but fail at low energy because of the assumptions required to characterize the electron scattering. Analog Monte Carlo simulations are prohibitively expensive since electrons undergo coulombic scattering with little state change after a collision. The RMMC method attempts tomore » combine the accuracy of an analog Monte Carlo simulation with the speed of the condensed history methods. The combined effect of many collisions is modeled, like condensed history, except it is precalculated via an analog Monte Carol simulation. This avoids the scattering kernel assumptions associated with condensed history methods. Results show good agreement between the RMMC method and analog Monte Carlo. 11 refs., 7 figs., 1 tabs.« less

Monte-Carlo-based phase retardation estimator for polarization sensitive optical coherence tomography

NASA Astrophysics Data System (ADS)

Duan, Lian; Makita, Shuichi; Yamanari, Masahiro; Lim, Yiheng; Yasuno, Yoshiaki

2011-08-01

A Monte-Carlo-based phase retardation estimator is developed to correct the systematic error in phase retardation measurement by polarization sensitive optical coherence tomography (PS-OCT). Recent research has revealed that the phase retardation measured by PS-OCT has a distribution that is neither symmetric nor centered at the true value. Hence, a standard mean estimator gives us erroneous estimations of phase retardation, and it degrades the performance of PS-OCT for quantitative assessment. In this paper, the noise property in phase retardation is investigated in detail by Monte-Carlo simulation and experiments. A distribution transform function is designed to eliminate the systematic error by using the result of the Monte-Carlo simulation. This distribution transformation is followed by a mean estimator. This process provides a significantly better estimation of phase retardation than a standard mean estimator. This method is validated both by numerical simulations and experiments. The application of this method to in vitro and in vivo biological samples is also demonstrated.

Entanglement and the fermion sign problem in auxiliary field quantum Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Broecker, Peter; Trebst, Simon

2016-08-01

Quantum Monte Carlo simulations of fermions are hampered by the notorious sign problem whose most striking manifestation is an exponential growth of sampling errors with the number of particles. With the sign problem known to be an NP-hard problem and any generic solution thus highly elusive, the Monte Carlo sampling of interacting many-fermion systems is commonly thought to be restricted to a small class of model systems for which a sign-free basis has been identified. Here we demonstrate that entanglement measures, in particular the so-called Rényi entropies, can intrinsically exhibit a certain robustness against the sign problem in auxiliary-field quantum Monte Carlo approaches and possibly allow for the identification of global ground-state properties via their scaling behavior even in the presence of a strong sign problem. We corroborate these findings via numerical simulations of fermionic quantum phase transitions of spinless fermions on the honeycomb lattice at and below half filling.

Experimental and Monte Carlo studies of fluence corrections for graphite calorimetry in low- and high-energy clinical proton beams.

PubMed

Lourenço, Ana; Thomas, Russell; Bouchard, Hugo; Kacperek, Andrzej; Vondracek, Vladimir; Royle, Gary; Palmans, Hugo

2016-07-01

The aim of this study was to determine fluence corrections necessary to convert absorbed dose to graphite, measured by graphite calorimetry, to absorbed dose to water. Fluence corrections were obtained from experiments and Monte Carlo simulations in low- and high-energy proton beams. Fluence corrections were calculated to account for the difference in fluence between water and graphite at equivalent depths. Measurements were performed with narrow proton beams. Plane-parallel-plate ionization chambers with a large collecting area compared to the beam diameter were used to intercept the whole beam. High- and low-energy proton beams were provided by a scanning and double scattering delivery system, respectively. A mathematical formalism was established to relate fluence corrections derived from Monte Carlo simulations, using the fluka code [A. Ferrari et al., "fluka: A multi-particle transport code," in CERN 2005-10, INFN/TC 05/11, SLAC-R-773 (2005) and T. T. Böhlen et al., "The fluka Code: Developments and challenges for high energy and medical applications," Nucl. Data Sheets 120, 211-214 (2014)], to partial fluence corrections measured experimentally. A good agreement was found between the partial fluence corrections derived by Monte Carlo simulations and those determined experimentally. For a high-energy beam of 180 MeV, the fluence corrections from Monte Carlo simulations were found to increase from 0.99 to 1.04 with depth. In the case of a low-energy beam of 60 MeV, the magnitude of fluence corrections was approximately 0.99 at all depths when calculated in the sensitive area of the chamber used in the experiments. Fluence correction calculations were also performed for a larger area and found to increase from 0.99 at the surface to 1.01 at greater depths. Fluence corrections obtained experimentally are partial fluence corrections because they account for differences in the primary and part of the secondary particle fluence. A correction factor, F(d), has been established to relate fluence corrections defined theoretically to partial fluence corrections derived experimentally. The findings presented here are also relevant to water and tissue-equivalent-plastic materials given their carbon content.

Study of the Polarization Properties of the Crab Nebula and Pulsar with BATSE

NASA Technical Reports Server (NTRS)

Forrest, David J.; Vestrand, W. T.; McConnell, Mark

1997-01-01

Activities carried out under this proposal included: 1) development and refinements of Monte Carlo simulations of the atmospheric reflected albedo hard x-ray emissions, both unpolarized and polarized, 2) modeling and simulations of the off-axis response of the BATSE LAD detectors, and 3) comparison of our simulation results with numerous BATSE flare and cosmic burst data sets.

Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

NASA Astrophysics Data System (ADS)

Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

2017-10-01

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

Prediction of La0.6Sr0.4Co0.2Fe0.8O3 cathode microstructures during sintering: Kinetic Monte Carlo (KMC) simulations calibrated by artificial neural networks

NASA Astrophysics Data System (ADS)

Yan, Zilin; Kim, Yongtae; Hara, Shotaro; Shikazono, Naoki

2017-04-01

The Potts Kinetic Monte Carlo (KMC) model, proven to be a robust tool to study all stages of sintering process, is an ideal tool to analyze the microstructure evolution of electrodes in solid oxide fuel cells (SOFCs). Due to the nature of this model, the input parameters of KMC simulations such as simulation temperatures and attempt frequencies are difficult to identify. We propose a rigorous and efficient approach to facilitate the input parameter calibration process using artificial neural networks (ANNs). The trained ANN reduces drastically the number of trial-and-error of KMC simulations. The KMC simulation using the calibrated input parameters predicts the microstructures of a La0.6Sr0.4Co0.2Fe0.8O3 cathode material during sintering, showing both qualitative and quantitative congruence with real 3D microstructures obtained by focused ion beam scanning electron microscopy (FIB-SEM) reconstruction.

Teaching Classical Statistical Mechanics: A Simulation Approach.

ERIC Educational Resources Information Center

Sauer, G.

1981-01-01

Describes a one-dimensional model for an ideal gas to study development of disordered motion in Newtonian mechanics. A Monte Carlo procedure for simulation of the statistical ensemble of an ideal gas with fixed total energy is developed. Compares both approaches for a pseudoexperimental foundation of statistical mechanics. (Author/JN)

Monte Carlo simulations of {sup 3}He ion physical characteristics in a water phantom and evaluation of radiobiological effectiveness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taleei, Reza; Guan, Fada; Peeler, Chris

Purpose: {sup 3}He ions may hold great potential for clinical therapy because of both their physical and biological properties. In this study, the authors investigated the physical properties, i.e., the depth-dose curves from primary and secondary particles, and the energy distributions of helium ({sup 3}He) ions. A relative biological effectiveness (RBE) model was applied to assess the biological effectiveness on survival of multiple cell lines. Methods: In light of the lack of experimental measurements and cross sections, the authors used Monte Carlo methods to study the energy deposition of {sup 3}He ions. The transport of {sup 3}He ions in watermore » was simulated by using three Monte Carlo codes—FLUKA, GEANT4, and MCNPX—for incident beams with Gaussian energy distributions with average energies of 527 and 699 MeV and a full width at half maximum of 3.3 MeV in both cases. The RBE of each was evaluated by using the repair-misrepair-fixation model. In all of the simulations with each of the three Monte Carlo codes, the same geometry and primary beam parameters were used. Results: Energy deposition as a function of depth and energy spectra with high resolution was calculated on the central axis of the beam. Secondary proton dose from the primary {sup 3}He beams was predicted quite differently by the three Monte Carlo systems. The predictions differed by as much as a factor of 2. Microdosimetric parameters such as dose mean lineal energy (y{sub D}), frequency mean lineal energy (y{sub F}), and frequency mean specific energy (z{sub F}) were used to characterize the radiation beam quality at four depths of the Bragg curve. Calculated RBE values were close to 1 at the entrance, reached on average 1.8 and 1.6 for prostate and head and neck cancer cell lines at the Bragg peak for both energies, but showed some variations between the different Monte Carlo codes. Conclusions: Although the Monte Carlo codes provided different results in energy deposition and especially in secondary particle production (most of the differences between the three codes were observed close to the Bragg peak, where the energy spectrum broadens), the results in terms of RBE were generally similar.« less

Monte Carlo simulation of x-ray spectra in diagnostic radiology and mammography using MCNP4C

NASA Astrophysics Data System (ADS)

Ay, M. R.; Shahriari, M.; Sarkar, S.; Adib, M.; Zaidi, H.

2004-11-01

The general purpose Monte Carlo N-particle radiation transport computer code (MCNP4C) was used for the simulation of x-ray spectra in diagnostic radiology and mammography. The electrons were transported until they slow down and stop in the target. Both bremsstrahlung and characteristic x-ray production were considered in this work. We focus on the simulation of various target/filter combinations to investigate the effect of tube voltage, target material and filter thickness on x-ray spectra in the diagnostic radiology and mammography energy ranges. The simulated x-ray spectra were compared with experimental measurements and spectra calculated by IPEM report number 78. In addition, the anode heel effect and off-axis x-ray spectra were assessed for different anode angles and target materials and the results were compared with EGS4-based Monte Carlo simulations and measured data. Quantitative evaluation of the differences between our Monte Carlo simulated and comparison spectra was performed using student's t-test statistical analysis. Generally, there is a good agreement between the simulated x-ray and comparison spectra, although there are systematic differences between the simulated and reference spectra especially in the K-characteristic x-rays intensity. Nevertheless, no statistically significant differences have been observed between IPEM spectra and the simulated spectra. It has been shown that the difference between MCNP simulated spectra and IPEM spectra in the low energy range is the result of the overestimation of characteristic photons following the normalization procedure. The transmission curves produced by MCNP4C have good agreement with the IPEM report especially for tube voltages of 50 kV and 80 kV. The systematic discrepancy for higher tube voltages is the result of systematic differences between the corresponding spectra.

Monte Carlo modeling of the Siemens Optifocus multileaf collimator.

PubMed

Laliena, Victor; García-Romero, Alejandro

2015-05-01

We have developed a new component module for the BEAMnrc software package, called SMLC, which models the tongue-and-groove structure of the Siemens Optifocus multileaf collimator. The ultimate goal is to perform accurate Monte Carlo simulations of the IMRT treatments carried out with Optifocus. SMLC has been validated by direct geometry checks and by comparing quantitatively the results of simulations performed with it and with the component module VARMLC. Measurements and Monte Carlo simulations of absorbed dose distributions of radiation fields sensitive to the tongue-and-groove effect have been performed to tune the free parameters of SMLC. The measurements cannot be accurately reproduced with VARMLC. Finally, simulations of a typical IMRT field showed that SMLC improves the agreement with experimental measurements with respect to VARMLC in clinically relevant cases. 87.55. K. Copyright © 2015 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Energy deposition evaluation for ultra-low energy electron beam irradiation systems using calibrated thin radiochromic film and Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matsui, S., E-mail: smatsui@gpi.ac.jp; Mori, Y.; Nonaka, T.

2016-05-15

For evaluation of on-site dosimetry and process design in industrial use of ultra-low energy electron beam (ULEB) processes, we evaluate the energy deposition using a thin radiochromic film and a Monte Carlo simulation. The response of film dosimeter was calibrated using a high energy electron beam with an acceleration voltage of 2 MV and alanine dosimeters with uncertainty of 11% at coverage factor 2. Using this response function, the results of absorbed dose measurements for ULEB were evaluated from 10 kGy to 100 kGy as a relative dose. The deviation between the responses of deposit energy on the films andmore » Monte Carlo simulations was within 15%. As far as this limitation, relative dose estimation using thin film dosimeters with response function obtained by high energy electron irradiation and simulation results is effective for ULEB irradiation processes management.« less

Energy deposition evaluation for ultra-low energy electron beam irradiation systems using calibrated thin radiochromic film and Monte Carlo simulations.

PubMed

Matsui, S; Mori, Y; Nonaka, T; Hattori, T; Kasamatsu, Y; Haraguchi, D; Watanabe, Y; Uchiyama, K; Ishikawa, M

2016-05-01

For evaluation of on-site dosimetry and process design in industrial use of ultra-low energy electron beam (ULEB) processes, we evaluate the energy deposition using a thin radiochromic film and a Monte Carlo simulation. The response of film dosimeter was calibrated using a high energy electron beam with an acceleration voltage of 2 MV and alanine dosimeters with uncertainty of 11% at coverage factor 2. Using this response function, the results of absorbed dose measurements for ULEB were evaluated from 10 kGy to 100 kGy as a relative dose. The deviation between the responses of deposit energy on the films and Monte Carlo simulations was within 15%. As far as this limitation, relative dose estimation using thin film dosimeters with response function obtained by high energy electron irradiation and simulation results is effective for ULEB irradiation processes management.

Monte Carlo Simulation of THz Multipliers

NASA Technical Reports Server (NTRS)

East, J.; Blakey, P.

1997-01-01

Schottky Barrier diode frequency multipliers are critical components in submillimeter and Thz space based earth observation systems. As the operating frequency of these multipliers has increased, the agreement between design predictions and experimental results has become poorer. The multiplier design is usually based on a nonlinear model using a form of harmonic balance and a model for the Schottky barrier diode. Conventional voltage dependent lumped element models do a poor job of predicting THz frequency performance. This paper will describe a large signal Monte Carlo simulation of Schottky barrier multipliers. The simulation is a time dependent particle field Monte Carlo simulation with ohmic and Schottky barrier boundary conditions included that has been combined with a fixed point solution for the nonlinear circuit interaction. The results in the paper will point out some important time constants in varactor operation and will describe the effects of current saturation and nonlinear resistances on multiplier operation.

SU-E-T-254: Optimization of GATE and PHITS Monte Carlo Code Parameters for Uniform Scanning Proton Beam Based On Simulation with FLUKA General-Purpose Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurosu, K; Department of Medical Physics ' Engineering, Osaka University Graduate School of Medicine, Osaka; Takashina, M

Purpose: Monte Carlo codes are becoming important tools for proton beam dosimetry. However, the relationships between the customizing parameters and percentage depth dose (PDD) of GATE and PHITS codes have not been reported which are studied for PDD and proton range compared to the FLUKA code and the experimental data. Methods: The beam delivery system of the Indiana University Health Proton Therapy Center was modeled for the uniform scanning beam in FLUKA and transferred identically into GATE and PHITS. This computational model was built from the blue print and validated with the commissioning data. Three parameters evaluated are the maximummore » step size, cut off energy and physical and transport model. The dependence of the PDDs on the customizing parameters was compared with the published results of previous studies. Results: The optimal parameters for the simulation of the whole beam delivery system were defined by referring to the calculation results obtained with each parameter. Although the PDDs from FLUKA and the experimental data show a good agreement, those of GATE and PHITS obtained with our optimal parameters show a minor discrepancy. The measured proton range R90 was 269.37 mm, compared to the calculated range of 269.63 mm, 268.96 mm, and 270.85 mm with FLUKA, GATE and PHITS, respectively. Conclusion: We evaluated the dependence of the results for PDDs obtained with GATE and PHITS Monte Carlo generalpurpose codes on the customizing parameters by using the whole computational model of the treatment nozzle. The optimal parameters for the simulation were then defined by referring to the calculation results. The physical model, particle transport mechanics and the different geometrybased descriptions need accurate customization in three simulation codes to agree with experimental data for artifact-free Monte Carlo simulation. This study was supported by Grants-in Aid for Cancer Research (H22-3rd Term Cancer Control-General-043) from the Ministry of Health, Labor and Welfare of Japan, Grants-in-Aid for Scientific Research (No. 23791419), and JSPS Core-to-Core program (No. 23003). The authors have no conflict of interest.« less

Kinetic Monte Carlo Simulations of Rod Eutectics and the Surface Roughening Transition in Binary Alloys

NASA Technical Reports Server (NTRS)

Bentz, Daniel N.; Betush, William; Jackson, Kenneth A.

2003-01-01

In this paper we report on two related topics: Kinetic Monte Carlo simulations of the steady state growth of rod eutectics from the melt, and a study of the surface roughness of binary alloys. We have implemented a three dimensional kinetic Monte Carlo (kMC) simulation with diffusion by pair exchange only in the liquid phase. Entropies of fusion are first chosen to fit the surface roughness of the pure materials, and the bond energies are derived from the equilibrium phase diagram, by treating the solid and liquid as regular and ideal solutions respectively. A simple cubic lattice oriented in the {100} direction is used. Growth of the rods is initiated from columns of pure B material embedded in an A matrix, arranged in a close packed array with semi-periodic boundary conditions. The simulation cells typically have dimensions of 50 by 87 by 200 unit cells. Steady state growth is compliant with the Jackson-Hunt model. In the kMC simulations, using the spin-one Ising model, growth of each phase is faceted or nonfaceted phases depending on the entropy of fusion. There have been many studies of the surface roughening transition in single component systems, but none for binary alloy systems. The location of the surface roughening transition for the phases of a eutectic alloy determines whether the eutectic morphology will be regular or irregular. We have conducted a study of surface roughness on the spin-one Ising Model with diffusion using kMC. The surface roughness was found to scale with the melting temperature of the alloy as given by the liquidus line on the equilibrium phase diagram. The density of missing lateral bonds at the surface was used as a measure of surface roughness.

GGEMS-Brachy: GPU GEant4-based Monte Carlo simulation for brachytherapy applications

NASA Astrophysics Data System (ADS)

Lemaréchal, Yannick; Bert, Julien; Falconnet, Claire; Després, Philippe; Valeri, Antoine; Schick, Ulrike; Pradier, Olivier; Garcia, Marie-Paule; Boussion, Nicolas; Visvikis, Dimitris

2015-07-01

In brachytherapy, plans are routinely calculated using the AAPM TG43 formalism which considers the patient as a simple water object. An accurate modeling of the physical processes considering patient heterogeneity using Monte Carlo simulation (MCS) methods is currently too time-consuming and computationally demanding to be routinely used. In this work we implemented and evaluated an accurate and fast MCS on Graphics Processing Units (GPU) for brachytherapy low dose rate (LDR) applications. A previously proposed Geant4 based MCS framework implemented on GPU (GGEMS) was extended to include a hybrid GPU navigator, allowing navigation within voxelized patient specific images and analytically modeled 125I seeds used in LDR brachytherapy. In addition, dose scoring based on track length estimator including uncertainty calculations was incorporated. The implemented GGEMS-brachy platform was validated using a comparison with Geant4 simulations and reference datasets. Finally, a comparative dosimetry study based on the current clinical standard (TG43) and the proposed platform was performed on twelve prostate cancer patients undergoing LDR brachytherapy. Considering patient 3D CT volumes of 400  × 250  × 65 voxels and an average of 58 implanted seeds, the mean patient dosimetry study run time for a 2% dose uncertainty was 9.35 s (≈500 ms 10-6 simulated particles) and 2.5 s when using one and four GPUs, respectively. The performance of the proposed GGEMS-brachy platform allows envisaging the use of Monte Carlo simulation based dosimetry studies in brachytherapy compatible with clinical practice. Although the proposed platform was evaluated for prostate cancer, it is equally applicable to other LDR brachytherapy clinical applications. Future extensions will allow its application in high dose rate brachytherapy applications.

Theoretical Studies of Liquid He-4 Near the Superfluid Transition

NASA Technical Reports Server (NTRS)

Manousakis, Efstratios

2002-01-01

We performed theoretical studies of liquid helium by applying state of the art simulation and finite-size scaling techniques. We calculated universal scaling functions for the specific heat and superfluid density for various confining geometries relevant for experiments such as the confined helium experiment and other ground based studies. We also studied microscopically how the substrate imposes a boundary condition on the superfluid order parameter as the superfluid film grows layer by layer. Using path-integral Monte Carlo, a quantum Monte Carlo simulation method, we investigated the rich phase diagram of helium monolayer, bilayer and multilayer on a substrate such as graphite. We find excellent agreement with the experimental results using no free parameters. Finally, we carried out preliminary calculations of transport coefficients such as the thermal conductivity for bulk or confined helium systems and of their scaling properties. All our studies provide theoretical support for various experimental studies in microgravity.

Monte Carlo Simulation of Massive Absorbers for Cryogenic Calorimeters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brandt, D.; Asai, M.; Brink, P.L.

There is a growing interest in cryogenic calorimeters with macroscopic absorbers for applications such as dark matter direct detection and rare event search experiments. The physics of energy transport in calorimeters with absorber masses exceeding several grams is made complex by the anisotropic nature of the absorber crystals as well as the changing mean free paths as phonons decay to progressively lower energies. We present a Monte Carlo model capable of simulating anisotropic phonon transport in cryogenic crystals. We have initiated the validation process and discuss the level of agreement between our simulation and experimental results reported in the literature,more » focusing on heat pulse propagation in germanium. The simulation framework is implemented using Geant4, a toolkit originally developed for high-energy physics Monte Carlo simulations. Geant4 has also been used for nuclear and accelerator physics, and applications in medical and space sciences. We believe that our current work may open up new avenues for applications in material science and condensed matter physics.« less

Monte Carlo Simulation of Nonlinear Radiation Induced Plasmas. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Wang, B. S.

1972-01-01

A Monte Carlo simulation model for radiation induced plasmas with nonlinear properties due to recombination was, employing a piecewise linearized predict-correct iterative technique. Several important variance reduction techniques were developed and incorporated into the model, including an antithetic variates technique. This approach is especially efficient for plasma systems with inhomogeneous media, multidimensions, and irregular boundaries. The Monte Carlo code developed has been applied to the determination of the electron energy distribution function and related parameters for a noble gas plasma created by alpha-particle irradiation. The characteristics of the radiation induced plasma involved are given.

SIMULATION OF ION CONDUCTION IN α-HEMOLYSIN NANOPORES WITH COVALENTLY ATTACHED β-CYCLODEXTRIN BASED ON BOLTZMANN TRANSPORT MONTE CARLO MODEL

PubMed Central

Toghraee, Reza; Lee, Kyu-Il; Papke, David; Chiu, See-Wing; Jakobsson, Eric; Ravaioli, Umberto

2009-01-01

Ion channels, as natures’ solution to regulating biological environments, are particularly interesting to device engineers seeking to understand how natural molecular systems realize device-like functions, such as stochastic sensing of organic analytes. What’s more, attaching molecular adaptors in desired orientations inside genetically engineered ion channels, enhances the system functionality as a biosensor. In general, a hierarchy of simulation methodologies is needed to study different aspects of a biological system like ion channels. Biology Monte Carlo (BioMOCA), a three-dimensional coarse-grained particle ion channel simulator, offers a powerful and general approach to study ion channel permeation. BioMOCA is based on the Boltzmann Transport Monte Carlo (BTMC) and Particle-Particle-Particle-Mesh (P3M) methodologies developed at the University of Illinois at Urbana-Champaign. In this paper, we have employed BioMOCA to study two engineered mutations of α-HL, namely (M113F)6(M113C-D8RL2)1-β-CD and (M113N)6(T117C-D8RL3)1-β-CD. The channel conductance calculated by BioMOCA is slightly higher than experimental values. Permanent charge distributions and the geometrical shape of the channels gives rise to selectivity towards anions and also an asymmetry in I-V curves, promoting a rectification largely for cations. PMID:20938493

A method for converting dose-to-medium to dose-to-tissue in Monte Carlo studies of gold nanoparticle-enhanced radiotherapy

NASA Astrophysics Data System (ADS)

Koger, B.; Kirkby, C.

2016-03-01

Gold nanoparticles (GNPs) have shown potential in recent years as a means of therapeutic dose enhancement in radiation therapy. However, a major challenge in moving towards clinical implementation is the exact characterisation of the dose enhancement they provide. Monte Carlo studies attempt to explore this property, but they often face computational limitations when examining macroscopic scenarios. In this study, a method of converting dose from macroscopic simulations, where the medium is defined as a mixture containing both gold and tissue components, to a mean dose-to-tissue on a microscopic scale was established. Monte Carlo simulations were run for both explicitly-modeled GNPs in tissue and a homogeneous mixture of tissue and gold. A dose ratio was obtained for the conversion of dose scored in a mixture medium to dose-to-tissue in each case. Dose ratios varied from 0.69 to 1.04 for photon sources and 0.97 to 1.03 for electron sources. The dose ratio is highly dependent on the source energy as well as GNP diameter and concentration, though this effect is less pronounced for electron sources. By appropriately weighting the monoenergetic dose ratios obtained, the dose ratio for any arbitrary spectrum can be determined. This allows complex scenarios to be modeled accurately without explicitly simulating each individual GNP.

Monte Carlo parametric studies of neutron interrogation with the Associated Particle Technique for cargo container inspections

NASA Astrophysics Data System (ADS)

Deyglun, Clément; Carasco, Cédric; Pérot, Bertrand

2014-06-01

The detection of Special Nuclear Materials (SNM) by neutron interrogation is extensively studied by Monte Carlo simulation at the Nuclear Measurement Laboratory of CEA Cadarache (French Alternative Energies and Atomic Energy Commission). The active inspection system is based on the Associated Particle Technique (APT). Fissions induced by tagged neutrons (i.e. correlated to an alpha particle in the DT neutron generator) in SNM produce high multiplicity coincidences which are detected with fast plastic scintillators. At least three particles are detected in a short time window following the alpha detection, whereas nonnuclear materials mainly produce single events, or pairs due to (n,2n) and (n,n'γ) reactions. To study the performances of an industrial cargo container inspection system, Monte Carlo simulations are performed with the MCNP-PoliMi transport code, which records for each neutron history the relevant information: reaction types, position and time of interactions, energy deposits, secondary particles, etc. The output files are post-processed with a specific tool developed with ROOT data analysis software. Particles not correlated with an alpha particle (random background), counting statistics, and time-energy resolutions of the data acquisition system are taken into account in the numerical model. Various matrix compositions, suspicious items, SNM shielding and positions inside the container, are simulated to assess the performances and limitations of an industrial system.

Magnetic properties of dendrimer structures with different coordination numbers: A Monte Carlo study

NASA Astrophysics Data System (ADS)

Masrour, R.; Jabar, A.

2016-11-01

We investigate the magnetic properties of Cayley trees of large molecules with dendrimer structure using Monte Carlo simulations. The thermal magnetization and magnetic susceptibility of a dendrimer structure are given with different coordination numbers, Z=3, 4, 5 and different generations g=3 and 2. The variation of magnetizations with the exchange interactions and crystal fields have been given of this system. The magnetic hysteresis cycles have been established.

A Monte Carlo analysis of breast screening randomized trials.

PubMed

Zamora, Luis I; Forastero, Cristina; Guirado, Damián; Lallena, Antonio M

2016-12-01

To analyze breast screening randomized trials with a Monte Carlo simulation tool. A simulation tool previously developed to simulate breast screening programmes was adapted for that purpose. The history of women participating in the trials was simulated, including a model for survival after local treatment of invasive cancers. Distributions of time gained due to screening detection against symptomatic detection and the overall screening sensitivity were used as inputs. Several randomized controlled trials were simulated. Except for the age range of women involved, all simulations used the same population characteristics and this permitted to analyze their external validity. The relative risks obtained were compared to those quoted for the trials, whose internal validity was addressed by further investigating the reasons of the disagreements observed. The Monte Carlo simulations produce results that are in good agreement with most of the randomized trials analyzed, thus indicating their methodological quality and external validity. A reduction of the breast cancer mortality around 20% appears to be a reasonable value according to the results of the trials that are methodologically correct. Discrepancies observed with Canada I and II trials may be attributed to a low mammography quality and some methodological problems. Kopparberg trial appears to show a low methodological quality. Monte Carlo simulations are a powerful tool to investigate breast screening controlled randomized trials, helping to establish those whose results are reliable enough to be extrapolated to other populations and to design the trial strategies and, eventually, adapting them during their development. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Monte Carlo Studies of Phase Separation in Compressible 2-dim Ising Models

NASA Astrophysics Data System (ADS)

Mitchell, S. J.; Landau, D. P.

2006-03-01

Using high resolution Monte Carlo simulations, we study time-dependent domain growth in compressible 2-dim ferromagnetic (s=1/2) Ising models with continuous spin positions and spin-exchange moves [1]. Spins interact with slightly modified Lennard-Jones potentials, and we consider a model with no lattice mismatch and one with 4% mismatch. For comparison, we repeat calculations for the rigid Ising model [2]. For all models, large systems (512^2) and long times (10^ 6 MCS) are examined over multiple runs, and the growth exponent is measured in the asymptotic scaling regime. For the rigid model and the compressible model with no lattice mismatch, the growth exponent is consistent with the theoretically expected value of 1/3 [1] for Model B type growth. However, we find that non-zero lattice mismatch has a significant and unexpected effect on the growth behavior.Supported by the NSF.[1] D.P. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics, second ed. (Cambridge University Press, New York, 2005).[2] J. Amar, F. Sullivan, and R.D. Mountain, Phys. Rev. B 37, 196 (1988).

Minimizing the Discrepancy between Simulated and Historical Failures in Turbine Engines: A Simulation-Based Optimization Method (Postprint)

DTIC Science & Technology

2015-01-01

Procedure. The simulated annealing (SA) algorithm is a well-known local search metaheuristic used to address discrete, continuous, and multiobjective...design of experiments (DOE) to tune the parameters of the optimiza- tion algorithm . Section 5 shows the results of the case study. Finally, concluding... metaheuristic . The proposed method is broken down into two phases. Phase I consists of a Monte Carlo simulation to obtain the simulated percentage of failure

Slope stability effects of fuel management strategies – inferences from Monte Carlo simulations

Treesearch

R. M. Rice; R. R. Ziemer; S. C. Hankin

1982-01-01

A simple Monte Carlo simulation evaluated the effect of several fire management strategies on soil slip erosion and wildfires. The current condition was compared to (1) a very intensive fuelbreak system without prescribed fires, and (2) prescribed fire at four time intervals with (a) current fuelbreaks and (b) intensive fuel-breaks. The intensive fuelbreak system...

Modeling 2D and 3D diffusion.

PubMed

Saxton, Michael J

2007-01-01

Modeling obstructed diffusion is essential to the understanding of diffusion-mediated processes in the crowded cellular environment. Simple Monte Carlo techniques for modeling obstructed random walks are explained and related to Brownian dynamics and more complicated Monte Carlo methods. Random number generation is reviewed in the context of random walk simulations. Programming techniques and event-driven algorithms are discussed as ways to speed simulations.

LLNL Mercury Project Trinity Open Science Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dawson, Shawn A.

The Mercury Monte Carlo particle transport code is used to simulate the transport of radiation through urban environments. These challenging calculations include complicated geometries and require significant computational resources to complete. In the proposed Trinity Open Science calculations, I will investigate computer science aspects of the code which are relevant to convergence of the simulation quantities with increasing Monte Carlo particle counts.

A point kernel algorithm for microbeam radiation therapy

NASA Astrophysics Data System (ADS)

Debus, Charlotte; Oelfke, Uwe; Bartzsch, Stefan

2017-11-01

Microbeam radiation therapy (MRT) is a treatment approach in radiation therapy where the treatment field is spatially fractionated into arrays of a few tens of micrometre wide planar beams of unusually high peak doses separated by low dose regions of several hundred micrometre width. In preclinical studies, this treatment approach has proven to spare normal tissue more effectively than conventional radiation therapy, while being equally efficient in tumour control. So far dose calculations in MRT, a prerequisite for future clinical applications are based on Monte Carlo simulations. However, they are computationally expensive, since scoring volumes have to be small. In this article a kernel based dose calculation algorithm is presented that splits the calculation into photon and electron mediated energy transport, and performs the calculation of peak and valley doses in typical MRT treatment fields within a few minutes. Kernels are analytically calculated depending on the energy spectrum and material composition. In various homogeneous materials peak, valley doses and microbeam profiles are calculated and compared to Monte Carlo simulations. For a microbeam exposure of an anthropomorphic head phantom calculated dose values are compared to measurements and Monte Carlo calculations. Except for regions close to material interfaces calculated peak dose values match Monte Carlo results within 4% and valley dose values within 8% deviation. No significant differences are observed between profiles calculated by the kernel algorithm and Monte Carlo simulations. Measurements in the head phantom agree within 4% in the peak and within 10% in the valley region. The presented algorithm is attached to the treatment planning platform VIRTUOS. It was and is used for dose calculations in preclinical and pet-clinical trials at the biomedical beamline ID17 of the European synchrotron radiation facility in Grenoble, France.

Magnetization Reversal of Nanoscale Islands: How Size and Shape Affect the Arrhenius Prefactor

NASA Astrophysics Data System (ADS)

Krause, S.; Herzog, G.; Stapelfeldt, T.; Berbil-Bautista, L.; Bode, M.; Vedmedenko, E. Y.; Wiesendanger, R.

2009-09-01

The thermal switching behavior of individual in-plane magnetized Fe/W(110) nanoislands is investigated by a combined study of variable-temperature spin-polarized scanning tunneling microscopy and Monte Carlo simulations. Even for islands consisting of less than 100 atoms the magnetization reversal takes place via nucleation and propagation. The Arrhenius prefactor is found to strongly depend on the individual island size and shape, and based on the experimental results a simple model is developed to describe the magnetization reversal in terms of metastable states. Complementary Monte Carlo simulations confirm the model and provide new insight into the microscopic processes involved in magnetization reversal of smallest nanomagnets.

Monte Carlo modeling of recrystallization processes in α-uranium

DOE PAGES

Steiner, M. A.; McCabe, R. J.; Garlea, E.; ...

2017-08-01

In this study, starting with electron backscattered diffraction (EBSD) data obtained from a warm clock-rolled α-uranium deformation microstructure, a Potts Monte Carlo model was used to simulate static site-saturated recrystallization while testing a number of different conditions for the assignment of recrystallized nuclei within the microstructure. The simulations support observations that recrystallized nuclei within α-uranium form preferentially on non-twin high-angle grain boundary sites at 450 °C, and demonstrate that the most likely nucleation sites on these boundaries can be identified by the surrounding degree of Kernel Average Misorientation (KAM), which may be considered as a proxy for the local geometricallymore » necessary dislocation (GND) density.« less

A Monte Carlo (N,V,T) study of the stability of charged interfaces: A simulation on a hypersphere

NASA Astrophysics Data System (ADS)

Delville, A.; Pellenq, R. J.-M.; Caillol, J. M.

1997-05-01

We have used an exact expression of the Coulombic interactions derived on a hypersphere of an Euclidian space of dimension four to determine the swelling behavior of two infinite charged plates neutralized by exchangeable counterions. Monte Carlo simulations in the (N,V,T) ensemble allows for a derivation of short-ranged hard core repulsions and long-ranged electrostatic forces, which are the two components of the interionic forces in the context of the primitive model. Comparison with numerical results obtained by a classical Euclidian method illustrates the efficiency of the hyperspherical approach, especially at strong coupling between the charged particles, i.e., for divalent counterions and small plate separation.

Monte Carlo simulations of flexible polyanions complexing with whey proteins at their isoelectric point

NASA Astrophysics Data System (ADS)

de Vries, R.

2004-02-01

Electrostatic complexation of flexible polyanions with the whey proteins α-lactalbumin and β-lactoglobulin is studied using Monte Carlo simulations. The proteins are considered at their respective isoelectric points. Discrete charges on the model polyelectrolytes and proteins interact through Debye-Hückel potentials. Protein excluded volume is taken into account through a coarse-grained model of the protein shape. Consistent with experimental results, it is found that α-lactalbumin complexes much more strongly than β-lactoglobulin. For α-lactalbumin, strong complexation is due to localized binding to a single large positive "charge patch," whereas for β-lactoglobulin, weak complexation is due to diffuse binding to multiple smaller charge patches.

Temperature dependence of the Henry's law constant for hydrogen storage in NaA zeolites: a Monte Carlo simulation study.

PubMed

Sousa, João Miguel; Ferreira, António Luís; Fagg, Duncan Paul; Titus, Elby; Krishna, Rahul; Gracio, José

2012-08-01

Grand canonical Monte Carlo simulations of hydrogen adsorption in zeolites NaA were carried out for a wide range of temperatures between 77 and 300 K and pressures up to 180 MPa. A potential model was used that comprised of three main interactions: van der Waals, coulombic and induced polarization by the electric field in the system. The computed average number of adsorbed molecules per unit cell was compared with available results and found to be in agreement in the regime of moderate to high pressures. The particle insertion method was used to calculate the Henry coefficient for this model and its dependence on temperature.

Impact of the vaginal applicator and dummy pellets on the dosimetry parameters of Cs-137 brachytherapy source.

PubMed

Sina, Sedigheh; Faghihi, Reza; Meigooni, Ali S; Mehdizadeh, Simin; Mosleh Shirazi, M Amin; Zehtabian, Mehdi

2011-05-19

In this study, dose rate distribution around a spherical 137Cs pellet source, from a low-dose-rate (LDR) Selectron remote afterloading system used in gynecological brachytherapy, has been determined using experimental and Monte Carlo simulation techniques. Monte Carlo simulations were performed using MCNP4C code, for a single pellet source in water medium and Plexiglas, and measurements were performed in Plexiglas phantom material using LiF TLD chips. Absolute dose rate distribution and the dosimetric parameters, such as dose rate constant, radial dose functions, and anisotropy functions, were obtained for a single pellet source. In order to investigate the effect of the applicator and surrounding pellets on dosimetric parameters of the source, the simulations were repeated for six different arrangements with a single active source and five non-active pellets inside central metallic tubing of a vaginal cylindrical applicator. In commercial treatment planning systems (TPS), the attenuation effects of the applicator and inactive spacers on total dose are neglected. The results indicate that this effect could lead to overestimation of the calculated F(r,θ), by up to 7% along the longitudinal axis of the applicator, especially beyond the applicator tip. According to the results obtained in this study, in a real situation in treatment of patients using cylindrical vaginal applicator and using several active pellets, there will be a large discrepancy between the result of superposition and Monte Carlo simulations.

Monte Carlo study of the impact of a magnetic field on the dose distribution in MRI-guided HDR brachytherapy using Ir-192

NASA Astrophysics Data System (ADS)

Beld, E.; Seevinck, P. R.; Lagendijk, J. J. W.; Viergever, M. A.; Moerland, M. A.

2016-09-01

In the process of developing a robotic MRI-guided high-dose-rate (HDR) prostate brachytherapy treatment, the influence of the MRI scanner’s magnetic field on the dose distribution needs to be investigated. A magnetic field causes a deflection of electrons in the plane perpendicular to the magnetic field, and it leads to less lateral scattering along the direction parallel with the magnetic field. Monte Carlo simulations were carried out to determine the influence of the magnetic field on the electron behavior and on the total dose distribution around an Ir-192 source. Furthermore, the influence of air pockets being present near the source was studied. The Monte Carlo package Geant4 was utilized for the simulations. The simulated geometries consisted of a simplified point source inside a water phantom. Magnetic field strengths of 0 T, 1.5 T, 3 T, and 7 T were considered. The simulation results demonstrated that the dose distribution was nearly unaffected by the magnetic field for all investigated magnetic field strengths. Evidence was found that, from a dose perspective, the HDR prostate brachytherapy treatment using Ir-192 can be performed safely inside the MRI scanner. No need was found to account for the magnetic field during treatment planning. Nevertheless, the presence of air pockets in close vicinity to the source, particularly along the direction parallel with the magnetic field, appeared to be an important point for consideration.

Monte Carlo study of the impact of a magnetic field on the dose distribution in MRI-guided HDR brachytherapy using Ir-192.

PubMed

Beld, E; Seevinck, P R; Lagendijk, J J W; Viergever, M A; Moerland, M A

2016-09-21

In the process of developing a robotic MRI-guided high-dose-rate (HDR) prostate brachytherapy treatment, the influence of the MRI scanner's magnetic field on the dose distribution needs to be investigated. A magnetic field causes a deflection of electrons in the plane perpendicular to the magnetic field, and it leads to less lateral scattering along the direction parallel with the magnetic field. Monte Carlo simulations were carried out to determine the influence of the magnetic field on the electron behavior and on the total dose distribution around an Ir-192 source. Furthermore, the influence of air pockets being present near the source was studied. The Monte Carlo package Geant4 was utilized for the simulations. The simulated geometries consisted of a simplified point source inside a water phantom. Magnetic field strengths of 0 T, 1.5 T, 3 T, and 7 T were considered. The simulation results demonstrated that the dose distribution was nearly unaffected by the magnetic field for all investigated magnetic field strengths. Evidence was found that, from a dose perspective, the HDR prostate brachytherapy treatment using Ir-192 can be performed safely inside the MRI scanner. No need was found to account for the magnetic field during treatment planning. Nevertheless, the presence of air pockets in close vicinity to the source, particularly along the direction parallel with the magnetic field, appeared to be an important point for consideration.

Signal pulse emulation for scintillation detectors using Geant4 Monte Carlo with light tracking simulation.

PubMed

Ogawara, R; Ishikawa, M

2016-07-01

The anode pulse of a photomultiplier tube (PMT) coupled with a scintillator is used for pulse shape discrimination (PSD) analysis. We have developed a novel emulation technique for the PMT anode pulse based on optical photon transport and a PMT response function. The photon transport was calculated using Geant4 Monte Carlo code and the response function with a BC408 organic scintillator. The obtained percentage RMS value of the difference between the measured and simulated pulse with suitable scintillation properties using GSO:Ce (0.4, 1.0, 1.5 mol%), LaBr3:Ce and BGO scintillators were 2.41%, 2.58%, 2.16%, 2.01%, and 3.32%, respectively. The proposed technique demonstrates high reproducibility of the measured pulse and can be applied to simulation studies of various radiation measurements.

Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations.

PubMed

Boda, Dezső; Gillespie, Dirk

2012-03-13

We propose a procedure to compute the steady-state transport of charged particles based on the Nernst-Planck (NP) equation of electrodiffusion. To close the NP equation and to establish a relation between the concentration and electrochemical potential profiles, we introduce the Local Equilibrium Monte Carlo (LEMC) method. In this method, Grand Canonical Monte Carlo simulations are performed using the electrochemical potential specified for the distinct volume elements. An iteration procedure that self-consistently solves the NP and flux continuity equations with LEMC is shown to converge quickly. This NP+LEMC technique can be used in systems with diffusion of charged or uncharged particles in complex three-dimensional geometries, including systems with low concentrations and small applied voltages that are difficult for other particle simulation techniques.

Coupled particle-in-cell and Monte Carlo transport modeling of intense radiographic sources

NASA Astrophysics Data System (ADS)

Rose, D. V.; Welch, D. R.; Oliver, B. V.; Clark, R. E.; Johnson, D. L.; Maenchen, J. E.; Menge, P. R.; Olson, C. L.; Rovang, D. C.

2002-03-01

Dose-rate calculations for intense electron-beam diodes using particle-in-cell (PIC) simulations along with Monte Carlo electron/photon transport calculations are presented. The electromagnetic PIC simulations are used to model the dynamic operation of the rod-pinch and immersed-B diodes. These simulations include algorithms for tracking electron scattering and energy loss in dense materials. The positions and momenta of photons created in these materials are recorded and separate Monte Carlo calculations are used to transport the photons to determine the dose in far-field detectors. These combined calculations are used to determine radiographer equations (dose scaling as a function of diode current and voltage) that are compared directly with measured dose rates obtained on the SABRE generator at Sandia National Laboratories.

Accurate simulations of helium pick-up experiments using a rejection-free Monte Carlo method

NASA Astrophysics Data System (ADS)

Dutra, Matthew; Hinde, Robert

2018-04-01

In this paper, we present Monte Carlo simulations of helium droplet pick-up experiments with the intention of developing a robust and accurate theoretical approach for interpreting experimental helium droplet calorimetry data. Our approach is capable of capturing the evaporative behavior of helium droplets following dopant acquisition, allowing for a more realistic description of the pick-up process. Furthermore, we circumvent the traditional assumption of bulk helium behavior by utilizing density functional calculations of the size-dependent helium droplet chemical potential. The results of this new Monte Carlo technique are compared to commonly used Poisson pick-up statistics for simulations that reflect a broad range of experimental parameters. We conclude by offering an assessment of both of these theoretical approaches in the context of our observed results.

Development of a Monte Carlo Simulation for APD-Based PET Detectors Using a Continuous Scintillating Crystal

NASA Astrophysics Data System (ADS)

Clowes, P.; Mccallum, S.; Welch, A.

2006-10-01

We are currently developing a multilayer avalanche photodiode (APD)-based detector for use in positron emission tomography (PET), which utilizes thin continuous crystals. In this paper, we developed a Monte Carlo-based simulation to aid in the design of such detectors. We measured the performance of a detector comprising a single thin continuous crystal (3.1 mm times 9.5 mm times 9.5 mm) of lutetium yttrium ortho-silicate (LYSO) and an APD array (4times4) elements; each element 1.6 mm2 and on a 2.3 mm pitch. We showed that a spatial resolution of better than 2.12 mm is achievable throughout the crystal provided that we adopt a Statistics Based Positioning (SBP) Algorithm. We then used Monte Carlo simulation to model the behavior of the detector. The accuracy of the Monte Carlo simulation was verified by comparing measured and simulated parent datasets (PDS) for the SBP algorithm. These datasets consisted of data for point sources at 49 positions uniformly distributed over the detector area. We also calculated the noise in the detector circuit and verified this value by measurement. The noise value was included in the simulation. We show that the performance of the simulation closely matches the measured performance. The simulations were extended to investigate the effect of different noise levels on positioning accuracy. This paper showed that if modest improvements could be made in the circuit noise then positioning accuracy would be greatly improved. In summary, we have developed a model that can be used to simulate the performance of a variety of APD-based continuous crystal PET detectors

GATE Monte Carlo simulation in a cloud computing environment

NASA Astrophysics Data System (ADS)

Rowedder, Blake Austin

The GEANT4-based GATE is a unique and powerful Monte Carlo (MC) platform, which provides a single code library allowing the simulation of specific medical physics applications, e.g. PET, SPECT, CT, radiotherapy, and hadron therapy. However, this rigorous yet flexible platform is used only sparingly in the clinic due to its lengthy calculation time. By accessing the powerful computational resources of a cloud computing environment, GATE's runtime can be significantly reduced to clinically feasible levels without the sizable investment of a local high performance cluster. This study investigated a reliable and efficient execution of GATE MC simulations using a commercial cloud computing services. Amazon's Elastic Compute Cloud was used to launch several nodes equipped with GATE. Job data was initially broken up on the local computer, then uploaded to the worker nodes on the cloud. The results were automatically downloaded and aggregated on the local computer for display and analysis. Five simulations were repeated for every cluster size between 1 and 20 nodes. Ultimately, increasing cluster size resulted in a decrease in calculation time that could be expressed with an inverse power model. Comparing the benchmark results to the published values and error margins indicated that the simulation results were not affected by the cluster size and thus that integrity of a calculation is preserved in a cloud computing environment. The runtime of a 53 minute long simulation was decreased to 3.11 minutes when run on a 20-node cluster. The ability to improve the speed of simulation suggests that fast MC simulations are viable for imaging and radiotherapy applications. With high power computing continuing to lower in price and accessibility, implementing Monte Carlo techniques with cloud computing for clinical applications will continue to become more attractive.

"First-principles" kinetic Monte Carlo simulations revisited: CO oxidation over RuO2 (110).

PubMed

Hess, Franziska; Farkas, Attila; Seitsonen, Ari P; Over, Herbert

2012-03-15

First principles-based kinetic Monte Carlo (kMC) simulations are performed for the CO oxidation on RuO(2) (110) under steady-state reaction conditions. The simulations include a set of elementary reaction steps with activation energies taken from three different ab initio density functional theory studies. Critical comparison of the simulation results reveals that already small variations in the activation energies lead to distinctly different reaction scenarios on the surface, even to the point where the dominating elementary reaction step is substituted by another one. For a critical assessment of the chosen energy parameters, it is not sufficient to compare kMC simulations only to experimental turnover frequency (TOF) as a function of the reactant feed ratio. More appropriate benchmarks for kMC simulations are the actual distribution of reactants on the catalyst's surface during steady-state reaction, as determined by in situ infrared spectroscopy and in situ scanning tunneling microscopy, and the temperature dependence of TOF in the from of Arrhenius plots. Copyright © 2012 Wiley Periodicals, Inc.

Variance reduction for Fokker–Planck based particle Monte Carlo schemes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gorji, M. Hossein, E-mail: gorjih@ifd.mavt.ethz.ch; Andric, Nemanja; Jenny, Patrick

Recently, Fokker–Planck based particle Monte Carlo schemes have been proposed and evaluated for simulations of rarefied gas flows [1–3]. In this paper, the variance reduction for particle Monte Carlo simulations based on the Fokker–Planck model is considered. First, deviational based schemes were derived and reviewed, and it is shown that these deviational methods are not appropriate for practical Fokker–Planck based rarefied gas flow simulations. This is due to the fact that the deviational schemes considered in this study lead either to instabilities in the case of two-weight methods or to large statistical errors if the direct sampling method is applied.more » Motivated by this conclusion, we developed a novel scheme based on correlated stochastic processes. The main idea here is to synthesize an additional stochastic process with a known solution, which is simultaneously solved together with the main one. By correlating the two processes, the statistical errors can dramatically be reduced; especially for low Mach numbers. To assess the methods, homogeneous relaxation, planar Couette and lid-driven cavity flows were considered. For these test cases, it could be demonstrated that variance reduction based on parallel processes is very robust and effective.« less

Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

NASA Astrophysics Data System (ADS)

Endichi, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

2018-06-01

The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc < 30 K) in LaCr2Si2C. Other parameters are also computed as: the magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

Integrated Multiscale Modeling of Molecular Computing Devices. Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tim Schulze

2012-11-01

The general theme of this research has been to expand the capabilities of a simulation technique, Kinetic Monte Carlo (KMC) and apply it to study self-assembled nano-structures on epitaxial thin films. KMC simulates thin film growth and evolution by replacing the detailed dynamics of the system's evolution, which might otherwise be studied using molecular dynamics, with an appropriate stochastic process.

A probabilistic approach to composite micromechanics

NASA Technical Reports Server (NTRS)

Stock, T. A.; Bellini, P. X.; Murthy, P. L. N.; Chamis, C. C.

1988-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material properties at the micro level. Regression results are presented to show the relative correlation between predicted and response variables in the study.

Monte Carlo simulation to investigate the formation of molecular hydrogen and its deuterated forms

NASA Astrophysics Data System (ADS)

Sahu, Dipen; Das, Ankan; Majumdar, Liton; Chakrabarti, Sandip K.

2015-07-01

H2 is the most abundant interstellar species, and its deuterated forms (HD and D2) are also present in high abundance. The high abundance of these molecules could be explained by considering the chemistry that occurs on interstellar dust. Because of its simplicity, the rate equation method is widely used to study the formation of grain-surface species. However, because the recombination efficiency for the formation of any surface species is highly dependent on various physical and chemical parameters, the Monte Carlo method is best suited for addressing the randomness of the processes. We perform Monte Carlo simulations to study the formation of H2, HD and D2 on interstellar ice. The adsorption energies of surface species are the key inputs for the formation of any species on interstellar dusts, but the binding energies of deuterated species have yet to be determined with certainty. A zero-point energy correction exists between hydrogenated and deuterated species, which should be considered during modeling of the chemistry on interstellar dusts. Following some previous studies, we consider various sets of adsorption energies to investigate the formation of these species under diverse physical conditions. As expected, notable differences in these two approaches (rate equation method and Monte Carlo method) are observed for the production of these simple molecules on interstellar ice. We introduce two factors, namely, Sf and β , to explain these discrepancies: Sf is a scaling factor, which can be used to correlate the discrepancies between the rate equation and Monte Carlo methods, and β indicates the formation efficiency under various conditions. Higher values of β indicate a lower production efficiency. We observed that β increases with a decrease in the rate of accretion from the gas phase to the grain phase.

Monte Carlo simulation of energy-dispersive x-ray fluorescence and applications

NASA Astrophysics Data System (ADS)

Li, Fusheng

Four key components with regards to Monte Carlo Library Least Squares (MCLLS) have been developed by the author. These include: a comprehensive and accurate Monte Carlo simulation code - CEARXRF5 with Differential Operators (DO) and coincidence sampling, Detector Response Function (DRF), an integrated Monte Carlo - Library Least-Squares (MCLLS) Graphical User Interface (GUI) visualization System (MCLLSPro) and a new reproducible and flexible benchmark experiment setup. All these developments or upgrades enable the MCLLS approach to be a useful and powerful tool for a tremendous variety of elemental analysis applications. CEARXRF, a comprehensive and accurate Monte Carlo code for simulating the total and individual library spectral responses of all elements, has been recently upgraded to version 5 by the author. The new version has several key improvements: input file format fully compatible with MCNP5, a new efficient general geometry tracking code, versatile source definitions, various variance reduction techniques (e.g. weight window mesh and splitting, stratifying sampling, etc.), a new cross section data storage and accessing method which improves the simulation speed by a factor of four and new cross section data, upgraded differential operators (DO) calculation capability, and also an updated coincidence sampling scheme which including K-L and L-L coincidence X-Rays, while keeping all the capabilities of the previous version. The new Differential Operators method is powerful for measurement sensitivity study and system optimization. For our Monte Carlo EDXRF elemental analysis system, it becomes an important technique for quantifying the matrix effect in near real time when combined with the MCLLS approach. An integrated visualization GUI system has been developed by the author to perform elemental analysis using iterated Library Least-Squares method for various samples when an initial guess is provided. This software was built on the Borland C++ Builder platform and has a user-friendly interface to accomplish all qualitative and quantitative tasks easily. That is to say, the software enables users to run the forward Monte Carlo simulation (if necessary) or use previously calculated Monte Carlo library spectra to obtain the sample elemental composition estimation within a minute. The GUI software is easy to use with user-friendly features and has the capability to accomplish all related tasks in a visualization environment. It can be a powerful tool for EDXRF analysts. A reproducible experiment setup has been built and experiments have been performed to benchmark the system. Two types of Standard Reference Materials (SRM), stainless steel samples from National Institute of Standards and Technology (NIST) and aluminum alloy samples from Alcoa Inc., with certified elemental compositions, are tested with this reproducible prototype system using a 109Cd radioisotope source (20mCi) and a liquid nitrogen cooled Si(Li) detector. The results show excellent agreement between the calculated sample compositions and their reference values and the approach is very fast.

Organ doses for reference adult male and female undergoing computed tomography estimated by Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Choonsik; Kim, Kwang Pyo; Long, Daniel

2011-03-15

Purpose: To develop a computed tomography (CT) organ dose estimation method designed to readily provide organ doses in a reference adult male and female for different scan ranges to investigate the degree to which existing commercial programs can reasonably match organ doses defined in these more anatomically realistic adult hybrid phantomsMethods: The x-ray fan beam in the SOMATOM Sensation 16 multidetector CT scanner was simulated within the Monte Carlo radiation transport code MCNPX2.6. The simulated CT scanner model was validated through comparison with experimentally measured lateral free-in-air dose profiles and computed tomography dose index (CTDI) values. The reference adult malemore » and female hybrid phantoms were coupled with the established CT scanner model following arm removal to simulate clinical head and other body region scans. A set of organ dose matrices were calculated for a series of consecutive axial scans ranging from the top of the head to the bottom of the phantoms with a beam thickness of 10 mm and the tube potentials of 80, 100, and 120 kVp. The organ doses for head, chest, and abdomen/pelvis examinations were calculated based on the organ dose matrices and compared to those obtained from two commercial programs, CT-EXPO and CTDOSIMETRY. Organ dose calculations were repeated for an adult stylized phantom by using the same simulation method used for the adult hybrid phantom. Results: Comparisons of both lateral free-in-air dose profiles and CTDI values through experimental measurement with the Monte Carlo simulations showed good agreement to within 9%. Organ doses for head, chest, and abdomen/pelvis scans reported in the commercial programs exceeded those from the Monte Carlo calculations in both the hybrid and stylized phantoms in this study, sometimes by orders of magnitude. Conclusions: The organ dose estimation method and dose matrices established in this study readily provides organ doses for a reference adult male and female for different CT scan ranges and technical parameters. Organ doses from existing commercial programs do not reasonably match organ doses calculated for the hybrid phantoms due to differences in phantom anatomy, as well as differences in organ dose scaling parameters. The organ dose matrices developed in this study will be extended to cover different technical parameters, CT scanner models, and various age groups.« less

Monte Carlo calculations in support of the commissioning of the Northeast Proton Therapy Center.

PubMed

Flanz, J; Paganetti, H

2003-12-01

Monte Carlo studies were conducted related to the design of the Northeast Proton Therapy Center (NPTC). These studies were also helpful for commissioning the beam delivery performance of the facility. The calculations included preventing proton leakage from the beam delivery nozzle, anomalies in the dose distributions and studies, which could influence future beam delivery techniques. Using simulations it was possible to reduce the proton leakage by over an order of magnitude, while minimizing the weight of the assembly. Interestingly, the thickness of the brass shielding has no influence on the secondary neutron radiation since the number of generated neutrons is almost independent of the amount of brass if the primary beam is completely stopped. Monte Carlo simulations are able to study the effect of small beam misalignments with respect to apertures in the nozzle. Such tolerances are very difficult to define experimentally. Studying the effects of nuclear interactions we showed that, if the dose distributions would be optimized theoretically using the primary proton dose alone, there would be about a 5 % dose increase at the proximal end of a SOBP. In radiobiology studies we found that the RBE at beam entrance increases due to the build-up of the secondary particle fluence.

Assessing the convergence of LHS Monte Carlo simulations of wastewater treatment models.

PubMed

Benedetti, Lorenzo; Claeys, Filip; Nopens, Ingmar; Vanrolleghem, Peter A

2011-01-01

Monte Carlo (MC) simulation appears to be the only currently adopted tool to estimate global sensitivities and uncertainties in wastewater treatment modelling. Such models are highly complex, dynamic and non-linear, requiring long computation times, especially in the scope of MC simulation, due to the large number of simulations usually required. However, no stopping rule to decide on the number of simulations required to achieve a given confidence in the MC simulation results has been adopted so far in the field. In this work, a pragmatic method is proposed to minimize the computation time by using a combination of several criteria. It makes no use of prior knowledge about the model, is very simple, intuitive and can be automated: all convenient features in engineering applications. A case study is used to show an application of the method, and the results indicate that the required number of simulations strongly depends on the model output(s) selected, and on the type and desired accuracy of the analysis conducted. Hence, no prior indication is available regarding the necessary number of MC simulations, but the proposed method is capable of dealing with these variations and stopping the calculations after convergence is reached.

Monte Carlo Simulation of the Rapid Crystallization of Bismuth-Doped Silicon

NASA Technical Reports Server (NTRS)

Jackson, Kenneth A.; Gilmer, George H.; Temkin, Dmitri E.

1995-01-01

In this Letter we report Ising model simulations of the growth of alloys which predict quite different behavior near and far from equilibrium. Our simulations reproduce the phenomenon which has been termed 'solute trapping,' where concentrations of solute, which are far in excess of the equilibrium concentrations, are observed in the crystal after rapid crystallization. This phenomenon plays an important role in many processes which involve first order phase changes which take place under conditions far from equilibrium. The underlying physical basis for it has not been understood, but these Monte Carlo simulations provide a powerful means for investigating it.

On recontamination and directional-bias problems in Monte Carlo simulation of PDF turbulence models. [probability density function

NASA Technical Reports Server (NTRS)

Hsu, Andrew T.

1992-01-01

Turbulent combustion can not be simulated adequately by conventional moment closure turbulent models. The probability density function (PDF) method offers an attractive alternative: in a PDF model, the chemical source terms are closed and do not require additional models. Because the number of computational operations grows only linearly in the Monte Carlo scheme, it is chosen over finite differencing schemes. A grid dependent Monte Carlo scheme following J.Y. Chen and W. Kollmann has been studied in the present work. It was found that in order to conserve the mass fractions absolutely, one needs to add further restrictions to the scheme, namely alpha(sub j) + gamma(sub j) = alpha(sub j - 1) + gamma(sub j + 1). A new algorithm was devised that satisfied this restriction in the case of pure diffusion or uniform flow problems. Using examples, it is shown that absolute conservation can be achieved. Although for non-uniform flows absolute conservation seems impossible, the present scheme has reduced the error considerably.

Analysis and modeling of localized heat generation by tumor-targeted nanoparticles (Monte Carlo methods)

NASA Astrophysics Data System (ADS)

Sanattalab, Ehsan; SalmanOgli, Ahmad; Piskin, Erhan

2016-04-01

We investigated the tumor-targeted nanoparticles that influence heat generation. We suppose that all nanoparticles are fully functionalized and can find the target using active targeting methods. Unlike the commonly used methods, such as chemotherapy and radiotherapy, the treatment procedure proposed in this study is purely noninvasive, which is considered to be a significant merit. It is found that the localized heat generation due to targeted nanoparticles is significantly higher than other areas. By engineering the optical properties of nanoparticles, including scattering, absorption coefficients, and asymmetry factor (cosine scattering angle), the heat generated in the tumor's area reaches to such critical state that can burn the targeted tumor. The amount of heat generated by inserting smart agents, due to the surface Plasmon resonance, will be remarkably high. The light-matter interactions and trajectory of incident photon upon targeted tissues are simulated by MIE theory and Monte Carlo method, respectively. Monte Carlo method is a statistical one by which we can accurately probe the photon trajectories into a simulation area.

Output factor determination based on Monte Carlo simulation for small cone field in 10-MV photon beam.

PubMed

Fukata, Kyohei; Sugimoto, Satoru; Kurokawa, Chie; Saito, Akito; Inoue, Tatsuya; Sasai, Keisuke

2018-06-01

The difficulty of measuring output factor (OPF) in a small field has been frequently discussed in recent publications. This study is aimed to determine the OPF in a small field using 10-MV photon beam and stereotactic conical collimator (cone). The OPF was measured by two diode detectors (SFD, EDGE detector) and one micro-ion chamber (PinPoint 3D chamber) in a water phantom. A Monte Carlo simulation using simplified detector model was performed to obtain the correction factor for the detector measurements. About 12% OPF difference was observed in the measurement at the smallest field (7.5 mm diameter) for EDGE detector and PinPoint 3D chamber. By applying the Monte Carlo-based correction factor to the measurement, the maximum discrepancy among the three detectors was reduced to within 3%. The results indicate that determination of OPF in a small field should be carefully performed. Especially, detector choice and appropriate correction factor application are very important in this regard.

Using Monte Carlo Simulations to Develop an Understanding of the Hyperpolarizability Near the Fundamental Limit

NASA Astrophysics Data System (ADS)

Shafei, Shoresh; Kuzyk, Mark C.; Kuzyk, Mark G.

2010-03-01

The hyperpolarizability governs all light-matter interactions. In recent years, quantum mechanical calculations have shown that there is a fundamental limit of the hyperpolarizability of all materials. The fundamental limits are calculated only under the assumption that the Thomas Kuhn sum rules and the three-level ansatz hold. (The three-level ansatz states that for optimized hyperpolarizability, only two excited states contribute to the hyperpolarizability.) All molecules ever characterized have hyperpolarizabilities that fall well below the limits. However, Monte Carlo simulations of the nonlinear polarizability have shown that attaining values close to the fundamental limit is theoretically possible; but, the calculations do not provide guidance with regards to what potentials are optimized. The focus of our work is to use Monte Carlo techniques to determine sets of energies and transition moments that are consistent with the sum rules, and study the constraints on their signs. This analysis will be used to implement a numerical proof of three-level ansatz.

Probabilistic biosphere modeling for the long-term safety assessment of geological disposal facilities for radioactive waste using first- and second-order Monte Carlo simulation.

PubMed

Ciecior, Willy; Röhlig, Klaus-Jürgen; Kirchner, Gerald

2018-10-01

In the present paper, deterministic as well as first- and second-order probabilistic biosphere modeling approaches are compared. Furthermore, the sensitivity of the influence of the probability distribution function shape (empirical distribution functions and fitted lognormal probability functions) representing the aleatory uncertainty (also called variability) of a radioecological model parameter as well as the role of interacting parameters are studied. Differences in the shape of the output distributions for the biosphere dose conversion factor from first-order Monte Carlo uncertainty analysis using empirical and fitted lognormal distribution functions for input parameters suggest that a lognormal approximation is possibly not always an adequate representation of the aleatory uncertainty of a radioecological parameter. Concerning the comparison of the impact of aleatory and epistemic parameter uncertainty on the biosphere dose conversion factor, the latter here is described using uncertain moments (mean, variance) while the distribution itself represents the aleatory uncertainty of the parameter. From the results obtained, the solution space of second-order Monte Carlo simulation is much larger than that from first-order Monte Carlo simulation. Therefore, the influence of epistemic uncertainty of a radioecological parameter on the output result is much larger than that one caused by its aleatory uncertainty. Parameter interactions are only of significant influence in the upper percentiles of the distribution of results as well as only in the region of the upper percentiles of the model parameters. Copyright © 2018 Elsevier Ltd. All rights reserved.

Monte Carlo simulations of particle acceleration at oblique shocks

NASA Technical Reports Server (NTRS)

Baring, Matthew G.; Ellison, Donald C.; Jones, Frank C.

1994-01-01

The Fermi shock acceleration mechanism may be responsible for the production of high-energy cosmic rays in a wide variety of environments. Modeling of this phenomenon has largely focused on plane-parallel shocks, and one of the most promising techniques for its study is the Monte Carlo simulation of particle transport in shocked fluid flows. One of the principal problems in shock acceleration theory is the mechanism and efficiency of injection of particles from the thermal gas into the accelerated population. The Monte Carlo technique is ideally suited to addressing the injection problem directly, and previous applications of it to the quasi-parallel Earth bow shock led to very successful modeling of proton and heavy ion spectra, as well as other observed quantities. Recently this technique has been extended to oblique shock geometries, in which the upstream magnetic field makes a significant angle Theta(sub B1) to the shock normal. Spectral resutls from test particle Monte Carlo simulations of cosmic-ray acceleration at oblique, nonrelativistic shocks are presented. The results show that low Mach number shocks have injection efficiencies that are relatively insensitive to (though not independent of) the shock obliquity, but that there is a dramatic drop in efficiency for shocks of Mach number 30 or more as the obliquity increases above 15 deg. Cosmic-ray distributions just upstream of the shock reveal prominent bumps at energies below the thermal peak; these disappear far upstream but might be observable features close to astrophysical shocks.

Prediction of Solution Properties of Flexible-Chain Polymers: A Computer Simulation Undergraduate Experiment

ERIC Educational Resources Information Center

de la Torre, Jose Garcia; Cifre, Jose G. Hernandez; Martinez, M. Carmen Lopez

2008-01-01

This paper describes a computational exercise at undergraduate level that demonstrates the employment of Monte Carlo simulation to study the conformational statistics of flexible polymer chains, and to predict solution properties. Three simple chain models, including excluded volume interactions, have been implemented in a public-domain computer…

Comparison of IRT Likelihood Ratio Test and Logistic Regression DIF Detection Procedures

ERIC Educational Resources Information Center

Atar, Burcu; Kamata, Akihito

2011-01-01

The Type I error rates and the power of IRT likelihood ratio test and cumulative logit ordinal logistic regression procedures in detecting differential item functioning (DIF) for polytomously scored items were investigated in this Monte Carlo simulation study. For this purpose, 54 simulation conditions (combinations of 3 sample sizes, 2 sample…

Assessing the Performance of Classical Test Theory Item Discrimination Estimators in Monte Carlo Simulations

ERIC Educational Resources Information Center

Bazaldua, Diego A. Luna; Lee, Young-Sun; Keller, Bryan; Fellers, Lauren

2017-01-01

The performance of various classical test theory (CTT) item discrimination estimators has been compared in the literature using both empirical and simulated data, resulting in mixed results regarding the preference of some discrimination estimators over others. This study analyzes the performance of various item discrimination estimators in CTT:…

A Monte Carlo study of Weibull reliability analysis for space shuttle main engine components

NASA Technical Reports Server (NTRS)

Abernethy, K.

1986-01-01

The incorporation of a number of additional capabilities into an existing Weibull analysis computer program and the results of Monte Carlo computer simulation study to evaluate the usefulness of the Weibull methods using samples with a very small number of failures and extensive censoring are discussed. Since the censoring mechanism inherent in the Space Shuttle Main Engine (SSME) data is hard to analyze, it was decided to use a random censoring model, generating censoring times from a uniform probability distribution. Some of the statistical techniques and computer programs that are used in the SSME Weibull analysis are described. The methods documented in were supplemented by adding computer calculations of approximate (using iteractive methods) confidence intervals for several parameters of interest. These calculations are based on a likelihood ratio statistic which is asymptotically a chisquared statistic with one degree of freedom. The assumptions built into the computer simulations are described. The simulation program and the techniques used in it are described there also. Simulation results are tabulated for various combinations of Weibull shape parameters and the numbers of failures in the samples.

E Pluribus Analysis: Applying a Superforecasting Methodology to the Detection of Homegrown Violence

DTIC Science & Technology

2018-03-01

actor violence and a set of predefined decision-making protocols. This research included running four simulations using the Monte Carlo technique, which...actor violence and a set of predefined decision-making protocols. This research included running four simulations using the Monte Carlo technique...PREDICTING RANDOMNESS.............................................................24 1. Using a “ Runs Test” to Determine a Temporal Pattern in Lone

Joint simulation of regional areas burned in Canadian forest fires: A Markov Chain Monte Carlo approach

Treesearch

Steen Magnussen

2009-01-01

Areas burned annually in 29 Canadian forest fire regions show a patchy and irregular correlation structure that significantly influences the distribution of annual totals for Canada and for groups of regions. A binary Monte Carlo Markov Chain (MCMC) is constructed for the purpose of joint simulation of regional areas burned in forest fires. For each year the MCMC...

McStas 1.1: a tool for building neutron Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Lefmann, K.; Nielsen, K.; Tennant, A.; Lake, B.

2000-03-01

McStas is a project to develop general tools for the creation of simulations of neutron scattering experiments. In this paper, we briefly introduce McStas and describe a particular application of the program: the Monte Carlo calculation of the resolution function of a standard triple-axis neutron scattering instrument. The method compares well with the analytical calculations of Popovici.

Monte Carlo N Particle code - Dose distribution of clinical electron beams in inhomogeneous phantoms

PubMed Central

Nedaie, H. A.; Mosleh-Shirazi, M. A.; Allahverdi, M.

2013-01-01

Electron dose distributions calculated using the currently available analytical methods can be associated with large uncertainties. The Monte Carlo method is the most accurate method for dose calculation in electron beams. Most of the clinical electron beam simulation studies have been performed using non- MCNP [Monte Carlo N Particle] codes. Given the differences between Monte Carlo codes, this work aims to evaluate the accuracy of MCNP4C-simulated electron dose distributions in a homogenous phantom and around inhomogeneities. Different types of phantoms ranging in complexity were used; namely, a homogeneous water phantom and phantoms made of polymethyl methacrylate slabs containing different-sized, low- and high-density inserts of heterogeneous materials. Electron beams with 8 and 15 MeV nominal energy generated by an Elekta Synergy linear accelerator were investigated. Measurements were performed for a 10 cm × 10 cm applicator at a source-to-surface distance of 100 cm. Individual parts of the beam-defining system were introduced into the simulation one at a time in order to show their effect on depth doses. In contrast to the first scattering foil, the secondary scattering foil, X and Y jaws and applicator provide up to 5% of the dose. A 2%/2 mm agreement between MCNP and measurements was found in the homogenous phantom, and in the presence of heterogeneities in the range of 1-3%, being generally within 2% of the measurements for both energies in a "complex" phantom. A full-component simulation is necessary in order to obtain a realistic model of the beam. The MCNP4C results agree well with the measured electron dose distributions. PMID:23533162

A Monte Carlo model for the internal dosimetry of choroid plexuses in nuclear medicine procedures.

PubMed

Amato, Ernesto; Cicone, Francesco; Auditore, Lucrezia; Baldari, Sergio; Prior, John O; Gnesin, Silvano

2018-05-01

Choroid plexuses are vascular structures located in the brain ventricles, showing specific uptake of some diagnostic and therapeutic radiopharmaceuticals currently under clinical investigation, such as integrin-binding arginine-glycine-aspartic acid (RGD) peptides. No specific geometry for choroid plexuses has been implemented in commercially available software for internal dosimetry. The aims of the present study were to assess the dependence of absorbed dose to the choroid plexuses on the organ geometry implemented in Monte Carlo simulations, and to propose an analytical model for the internal dosimetry of these structures for 18 F, 64 Cu, 67 Cu, 68 Ga, 90 Y, 131 I and 177 Lu nuclides. A GAMOS Monte Carlo simulation based on direct organ segmentation was taken as the gold standard to validate a second simulation based on a simplified geometrical model of the choroid plexuses. Both simulations were compared with the OLINDA/EXM sphere model. The gold standard and the simplified geometrical model gave similar dosimetry results (dose difference < 3.5%), indicating that the latter can be considered as a satisfactory approximation of the real geometry. In contrast, the sphere model systematically overestimated the absorbed dose compared to both Monte Carlo models (range: 4-50% dose difference), depending on the isotope energy and organ mass. Therefore, the simplified geometric model was adopted to introduce an analytical approach for choroid plexuses dosimetry in the mass range 2-16 g. The proposed model enables the estimation of the choroid plexuses dose by a simple bi-parametric function, once the organ mass and the residence time of the radiopharmaceutical under investigation are provided. Copyright © 2018 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Monte Carlo simulations of precise timekeeping in the Milstar communication satellite system

NASA Technical Reports Server (NTRS)

Camparo, James C.; Frueholz, R. P.

1995-01-01

The Milstar communications satellite system will provide secure antijam communication capabilities for DOD operations into the next century. In order to accomplish this task, the Milstar system will employ precise timekeeping on its satellites and at its ground control stations. The constellation will consist of four satellites in geosynchronous orbit, each carrying a set of four rubidium (Rb) atomic clocks. Several times a day, during normal operation, the Mission Control Element (MCE) will collect timing information from the constellation, and after several days use this information to update the time and frequency of the satellite clocks. The MCE will maintain precise time with a cesium (Cs) atomic clock, synchronized to UTC(USNO) via a GPS receiver. We have developed a Monte Carlo simulation of Milstar's space segment timekeeping. The simulation includes the effects of: uplink/downlink time transfer noise; satellite crosslink time transfer noise; satellite diurnal temperature variations; satellite and ground station atomic clock noise; and also quantization limits regarding satellite time and frequency corrections. The Monte Carlo simulation capability has proven to be an invaluable tool in assessing the performance characteristics of various timekeeping algorithms proposed for Milstar, and also in highlighting the timekeeping capabilities of the system. Here, we provide a brief overview of the basic Milstar timekeeping architecture as it is presently envisioned. We then describe the Monte Carlo simulation of space segment timekeeping, and provide examples of the simulation's efficacy in resolving timekeeping issues.

Monte Carlo Calculations of Polarized Microwave Radiation Emerging from Cloud Structures

NASA Technical Reports Server (NTRS)

Kummerow, Christian; Roberti, Laura

1998-01-01

The last decade has seen tremendous growth in cloud dynamical and microphysical models that are able to simulate storms and storm systems with very high spatial resolution, typically of the order of a few kilometers. The fairly realistic distributions of cloud and hydrometeor properties that these models generate has in turn led to a renewed interest in the three-dimensional microwave radiative transfer modeling needed to understand the effect of cloud and rainfall inhomogeneities upon microwave observations. Monte Carlo methods, and particularly backwards Monte Carlo methods have shown themselves to be very desirable due to the quick convergence of the solutions. Unfortunately, backwards Monte Carlo methods are not well suited to treat polarized radiation. This study reviews the existing Monte Carlo methods and presents a new polarized Monte Carlo radiative transfer code. The code is based on a forward scheme but uses aliasing techniques to keep the computational requirements equivalent to the backwards solution. Radiative transfer computations have been performed using a microphysical-dynamical cloud model and the results are presented together with the algorithm description.

Radiation shielding evaluation of the BNCT treatment room at THOR: a TORT-coupled MCNP Monte Carlo simulation study.

PubMed

Chen, A Y; Liu, Y-W H; Sheu, R J

2008-01-01

This study investigates the radiation shielding design of the treatment room for boron neutron capture therapy at Tsing Hua Open-pool Reactor using "TORT-coupled MCNP" method. With this method, the computational efficiency is improved significantly by two to three orders of magnitude compared to the analog Monte Carlo MCNP calculation. This makes the calculation feasible using a single CPU in less than 1 day. Further optimization of the photon weight windows leads to additional 50-75% improvement in the overall computational efficiency.

Monte Carlo Study of Melting of a Model Bulk Ice.

NASA Astrophysics Data System (ADS)

Han, Kyu-Kwang

The methods of NVT (constant number, volume and temperature) and NPT (constant number, pressure and temperature) Monte Carlo computer simulations are used to examine the melting of a periodic hexagonal ice (ice Ih) sample with a unit cell of 192 (rigid) water molecules interacting via the revised central force potentials of Stillinger and Rahman (RSL2). In NVT Monte Carlo simulation of P-T plot for a constant density (0.904g/cm^3) is used to locate onset of the liquid-solid coexistence region (where the slope of the pressure changes sign) and estimate the (constant density) melting point. The slope reversal is a natural consequence of the constant density condition for substances which expand upon freezing and it is pointed out that this analysis is extremely useful for substances such as water. In this study, a sign reversal of the pressure slope is observed near 280 K, indicating that the RSL2 potentials reproduce the freezing expansion expected for water and support a bulk ice Ih system which melts <280 K. The internal energy, specific heat, and two dimensional structure factors for the constant density H_2O system are also examined at a range of temperatures between 100 and 370 K and support the P-T analysis for location of the melting point. This P-T analysis might likewise be useful for determining a (constant density) freezing point, or, with multiple simulations at appropriate densities, the triple point. For NPT Monte Carlo simulations preliminary results are presented. In this study the density, enthalpy, specific heat, and structure factor dependences on temperature are monitored during a sequential heating of the system from 100 to 370 K at a constant pressure (1 atm.). A jump in density upon melting is observed and indicates that the RSL2 potentials reproduce the melting contraction of ice. From the dependences of monitored physical properties on temperature an upper bound on the melting temperature is estimated. In this study we made the first analysis and calculation of the P-T curve for ice Ih melting at constant volume and the first NPT study of ice and of ice melting. In the NVT simulation we found for rho = 0.904g/cm^3 T_ {rm m} ~eq 280 K which is much closer to physical T_ {rm m} than any other published NVT simulation of ice. Finally it is shown that RSL2 potentials do a credible job of describing the thermodynamic properties of ice Ih near its melting point.

Covariance Analysis Tool (G-CAT) for Computing Ascent, Descent, and Landing Errors

NASA Technical Reports Server (NTRS)

Boussalis, Dhemetrios; Bayard, David S.

2013-01-01

G-CAT is a covariance analysis tool that enables fast and accurate computation of error ellipses for descent, landing, ascent, and rendezvous scenarios, and quantifies knowledge error contributions needed for error budgeting purposes. Because GCAT supports hardware/system trade studies in spacecraft and mission design, it is useful in both early and late mission/ proposal phases where Monte Carlo simulation capability is not mature, Monte Carlo simulation takes too long to run, and/or there is a need to perform multiple parametric system design trades that would require an unwieldy number of Monte Carlo runs. G-CAT is formulated as a variable-order square-root linearized Kalman filter (LKF), typically using over 120 filter states. An important property of G-CAT is that it is based on a 6-DOF (degrees of freedom) formulation that completely captures the combined effects of both attitude and translation errors on the propagated trajectories. This ensures its accuracy for guidance, navigation, and control (GN&C) analysis. G-CAT provides the desired fast turnaround analysis needed for error budgeting in support of mission concept formulations, design trade studies, and proposal development efforts. The main usefulness of a covariance analysis tool such as G-CAT is its ability to calculate the performance envelope directly from a single run. This is in sharp contrast to running thousands of simulations to obtain similar information using Monte Carlo methods. It does this by propagating the "statistics" of the overall design, rather than simulating individual trajectories. G-CAT supports applications to lunar, planetary, and small body missions. It characterizes onboard knowledge propagation errors associated with inertial measurement unit (IMU) errors (gyro and accelerometer), gravity errors/dispersions (spherical harmonics, masscons), and radar errors (multiple altimeter beams, multiple Doppler velocimeter beams). G-CAT is a standalone MATLAB- based tool intended to run on any engineer's desktop computer.

Predicting absorption and dispersion in acoustics by direct simulation Monte Carlo: Quantum and classical models for molecular relaxation.

PubMed

Hanford, Amanda D; O'Connor, Patrick D; Anderson, James B; Long, Lyle N

2008-06-01

In the current study, real gas effects in the propagation of sound waves are simulated using the direct simulation Monte Carlo method for a wide range of frequencies. This particle method allows for treatment of acoustic phenomena at high Knudsen numbers, corresponding to low densities and a high ratio of the molecular mean free path to wavelength. Different methods to model the internal degrees of freedom of diatomic molecules and the exchange of translational, rotational and vibrational energies in collisions are employed in the current simulations of a diatomic gas. One of these methods is the fully classical rigid-rotor/harmonic-oscillator model for rotation and vibration. A second method takes into account the discrete quantum energy levels for vibration with the closely spaced rotational levels classically treated. This method gives a more realistic representation of the internal structure of diatomic and polyatomic molecules. Applications of these methods are investigated in diatomic nitrogen gas in order to study the propagation of sound and its attenuation and dispersion along with their dependence on temperature. With the direct simulation method, significant deviations from continuum predictions are also observed for high Knudsen number flows.

MCMEG: Simulations of both PDD and TPR for 6 MV LINAC photon beam using different MC codes

NASA Astrophysics Data System (ADS)

Fonseca, T. C. F.; Mendes, B. M.; Lacerda, M. A. S.; Silva, L. A. C.; Paixão, L.; Bastos, F. M.; Ramirez, J. V.; Junior, J. P. R.

2017-11-01

The Monte Carlo Modelling Expert Group (MCMEG) is an expert network specializing in Monte Carlo radiation transport and the modelling and simulation applied to the radiation protection and dosimetry research field. For the first inter-comparison task the group launched an exercise to model and simulate a 6 MV LINAC photon beam using the Monte Carlo codes available within their laboratories and validate their simulated results by comparing them with experimental measurements carried out in the National Cancer Institute (INCA) in Rio de Janeiro, Brazil. The experimental measurements were performed using an ionization chamber with calibration traceable to a Secondary Standard Dosimetry Laboratory (SSDL). The detector was immersed in a water phantom at different depths and was irradiated with a radiation field size of 10×10 cm2. This exposure setup was used to determine the dosimetric parameters Percentage Depth Dose (PDD) and Tissue Phantom Ratio (TPR). The validation process compares the MC calculated results to the experimental measured PDD20,10 and TPR20,10. Simulations were performed reproducing the experimental TPR20,10 quality index which provides a satisfactory description of both the PDD curve and the transverse profiles at the two depths measured. This paper reports in detail the modelling process using MCNPx, MCNP6, EGSnrc and Penelope Monte Carlo codes, the source and tally descriptions, the validation processes and the results.

Fast quantum Monte Carlo on a GPU

NASA Astrophysics Data System (ADS)

Lutsyshyn, Y.

2015-02-01

We present a scheme for the parallelization of quantum Monte Carlo method on graphical processing units, focusing on variational Monte Carlo simulation of bosonic systems. We use asynchronous execution schemes with shared memory persistence, and obtain an excellent utilization of the accelerator. The CUDA code is provided along with a package that simulates liquid helium-4. The program was benchmarked on several models of Nvidia GPU, including Fermi GTX560 and M2090, and the Kepler architecture K20 GPU. Special optimization was developed for the Kepler cards, including placement of data structures in the register space of the Kepler GPUs. Kepler-specific optimization is discussed.

A Monte Carlo Simulation of the in vivo measurement of lung activity in the Lawrence Livermore National Laboratory torso phantom.

PubMed

Acha, Robert; Brey, Richard; Capello, Kevin

2013-02-01

A torso phantom was developed by the Lawrence Livermore National Laboratory (LLNL) that serves as a standard for intercomparison and intercalibration of detector systems used to measure low-energy photons from radionuclides, such as americium deposited in the lungs. DICOM images of the second-generation Human Monitoring Laboratory-Lawrence Livermore National Laboratory (HML-LLNL) torso phantom were segmented and converted into three-dimensional (3D) voxel phantoms to simulate the response of high purity germanium (HPGe) detector systems, as found in the HML new lung counter using a Monte Carlo technique. The photon energies of interest in this study were 17.5, 26.4, 45.4, 59.5, 122, 244, and 344 keV. The detection efficiencies at these photon energies were predicted for different chest wall thicknesses (1.49 to 6.35 cm) and compared to measured values obtained with lungs containing (241)Am (34.8 kBq) and (152)Eu (10.4 kBq). It was observed that no statistically significant differences exist at the 95% confidence level between the mean values of simulated and measured detection efficiencies. Comparisons between the simulated and measured detection efficiencies reveal a variation of 20% at 17.5 keV and 1% at 59.5 keV. It was found that small changes in the formulation of the tissue substitute material caused no significant change in the outcome of Monte Carlo simulations.

Monte Carlo simulation of proton track structure in biological matter

DOE PAGES

Quinto, Michele A.; Monti, Juan M.; Weck, Philippe F.; ...

2017-05-25

Here, understanding the radiation-induced effects at the cellular and subcellular levels remains crucial for predicting the evolution of irradiated biological matter. In this context, Monte Carlo track-structure simulations have rapidly emerged among the most suitable and powerful tools. However, most existing Monte Carlo track-structure codes rely heavily on the use of semi-empirical cross sections as well as water as a surrogate for biological matter. In the current work, we report on the up-to-date version of our homemade Monte Carlo code TILDA-V – devoted to the modeling of the slowing-down of 10 keV–100 MeV protons in both water and DNA –more » where the main collisional processes are described by means of an extensive set of ab initio differential and total cross sections.« less

Monte Carlo simulation of proton track structure in biological matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quinto, Michele A.; Monti, Juan M.; Weck, Philippe F.

Here, understanding the radiation-induced effects at the cellular and subcellular levels remains crucial for predicting the evolution of irradiated biological matter. In this context, Monte Carlo track-structure simulations have rapidly emerged among the most suitable and powerful tools. However, most existing Monte Carlo track-structure codes rely heavily on the use of semi-empirical cross sections as well as water as a surrogate for biological matter. In the current work, we report on the up-to-date version of our homemade Monte Carlo code TILDA-V – devoted to the modeling of the slowing-down of 10 keV–100 MeV protons in both water and DNA –more » where the main collisional processes are described by means of an extensive set of ab initio differential and total cross sections.« less

PeneloPET, a Monte Carlo PET simulation tool based on PENELOPE: features and validation

NASA Astrophysics Data System (ADS)

España, S; Herraiz, J L; Vicente, E; Vaquero, J J; Desco, M; Udias, J M

2009-03-01

Monte Carlo simulations play an important role in positron emission tomography (PET) imaging, as an essential tool for the research and development of new scanners and for advanced image reconstruction. PeneloPET, a PET-dedicated Monte Carlo tool, is presented and validated in this work. PeneloPET is based on PENELOPE, a Monte Carlo code for the simulation of the transport in matter of electrons, positrons and photons, with energies from a few hundred eV to 1 GeV. PENELOPE is robust, fast and very accurate, but it may be unfriendly to people not acquainted with the FORTRAN programming language. PeneloPET is an easy-to-use application which allows comprehensive simulations of PET systems within PENELOPE. Complex and realistic simulations can be set by modifying a few simple input text files. Different levels of output data are available for analysis, from sinogram and lines-of-response (LORs) histogramming to fully detailed list mode. These data can be further exploited with the preferred programming language, including ROOT. PeneloPET simulates PET systems based on crystal array blocks coupled to photodetectors and allows the user to define radioactive sources, detectors, shielding and other parts of the scanner. The acquisition chain is simulated in high level detail; for instance, the electronic processing can include pile-up rejection mechanisms and time stamping of events, if desired. This paper describes PeneloPET and shows the results of extensive validations and comparisons of simulations against real measurements from commercial acquisition systems. PeneloPET is being extensively employed to improve the image quality of commercial PET systems and for the development of new ones.

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Chen, C. -C.; Wang, Yao

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Chen, C. -C.; Wang, Yao

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding ofmore » the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Monitoring the distribution of prompt gamma rays in boron neutron capture therapy using a multiple-scattering Compton camera: A Monte Carlo simulation study

NASA Astrophysics Data System (ADS)

Lee, Taewoong; Lee, Hyounggun; Lee, Wonho

2015-10-01

This study evaluated the use of Compton imaging technology to monitor prompt gamma rays emitted by 10B in boron neutron capture therapy (BNCT) applied to a computerized human phantom. The Monte Carlo method, including particle-tracking techniques, was used for simulation. The distribution of prompt gamma rays emitted by the phantom during irradiation with neutron beams is closely associated with the distribution of the boron in the phantom. Maximum likelihood expectation maximization (MLEM) method was applied to the information obtained from the detected prompt gamma rays to reconstruct the distribution of the tumor including the boron uptake regions (BURs). The reconstructed Compton images of the prompt gamma rays were combined with the cross-sectional images of the human phantom. Quantitative analysis of the intensity curves showed that all combined images matched the predetermined conditions of the simulation. The tumors including the BURs were distinguishable if they were more than 2 cm apart.

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE PAGES

Kung, Y. F.; Chen, C. -C.; Wang, Yao; ...

2016-04-29

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Kung, Y. F.; Chen, C.-C.; Wang, Yao; Huang, E. W.; Nowadnick, E. A.; Moritz, B.; Scalettar, R. T.; Johnston, S.; Devereaux, T. P.

2016-04-01

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π ,π ) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.

Performance evaluation for pinhole collimators of small gamma camera by MTF and NNPS analysis: Monte Carlo simulation study

NASA Astrophysics Data System (ADS)

Jeon, Hosang; Kim, Hyunduk; Cha, Bo Kyung; Kim, Jong Yul; Cho, Gyuseong; Chung, Yong Hyun; Yun, Jong-Il

2009-06-01

Presently, the gamma camera system is widely used in various medical diagnostic, industrial and environmental fields. Hence, the quantitative and effective evaluation of its imaging performance is essential for design and quality assurance. The National Electrical Manufacturers Association (NEMA) standards for gamma camera evaluation are insufficient to perform sensitive evaluation. In this study, modulation transfer function (MTF) and normalized noise power spectrum (NNPS) will be suggested to evaluate the performance of small gamma camera with changeable pinhole collimators using Monte Carlo simulation. We simulated the system with a cylinder and a disk source, and seven different pinhole collimators from 1- to 4-mm-diameter pinhole with lead. The MTF and NNPS data were obtained from output images and were compared with full-width at half-maximum (FWHM), sensitivity and differential uniformity. In the result, we found that MTF and NNPS are effective and novel standards to evaluate imaging performance of gamma cameras instead of conventional NEMA standards.

A novel Kinetic Monte Carlo algorithm for Non-Equilibrium Simulations

NASA Astrophysics Data System (ADS)

Jha, Prateek; Kuzovkov, Vladimir; Grzybowski, Bartosz; Olvera de La Cruz, Monica

2012-02-01

We have developed an off-lattice kinetic Monte Carlo simulation scheme for reaction-diffusion problems in soft matter systems. The definition of transition probabilities in the Monte Carlo scheme are taken identical to the transition rates in a renormalized master equation of the diffusion process and match that of the Glauber dynamics of Ising model. Our scheme provides several advantages over the Brownian dynamics technique for non-equilibrium simulations. Since particle displacements are accepted/rejected in a Monte Carlo fashion as opposed to moving particles following a stochastic equation of motion, nonphysical movements (e.g., violation of a hard core assumption) are not possible (these moves have zero acceptance). Further, the absence of a stochastic ``noise'' term resolves the computational difficulties associated with generating statistically independent trajectories with definitive mean properties. Finally, since the timestep is independent of the magnitude of the interaction forces, much longer time-steps can be employed than Brownian dynamics. We discuss the applications of this scheme for dynamic self-assembly of photo-switchable nanoparticles and dynamical problems in polymeric systems.

Spin flip statistics and spin wave interference patterns in Ising ferromagnetic films: A Monte Carlo study.

PubMed

Acharyya, Muktish

2017-07-01

The spin wave interference is studied in two dimensional Ising ferromagnet driven by two coherent spherical magnetic field waves by Monte Carlo simulation. The spin waves are found to propagate and interfere according to the classic rule of interference pattern generated by two point sources. The interference pattern of spin wave is observed in one boundary of the lattice. The interference pattern is detected and studied by spin flip statistics at high and low temperatures. The destructive interference is manifested as the large number of spin flips and vice versa.

Microsolvation of Cl anion by water clusters: Pertubative Monte Carlo simulations using a hybrid HF/MM potential

NASA Astrophysics Data System (ADS)

Truong, Thanh N.; Stefanovich, Eugene V.

1997-05-01

We present a study of micro-solvation of Cl anion by water clusters of the size up to seven molecules using a perturbative Monte Carlo approach with a hybrid HF/MM potential. In this approach, a perturbation theory was used to avoid performing full SCF calculations at every Monte Carlo step. In this study, the anion is treated quantum mechanically at the HF/6-31G ∗ level of theory while interactions between solvent waters are presented by the TIP3P potential force field. Analysis on the solvent induced dipole moment of the ion indicates that the Cl anion resides most of the time on the surface of the clusters. Accuracy of the perturbative MC approach is also discussed.

Addition of luminescence process in Monte Carlo simulation to precisely estimate the light emitted from water during proton and carbon-ion irradiation.

PubMed

Yabe, Takuya; Sasano, Makoto; Hirano, Yoshiyuki; Toshito, Toshiyuki; Akagi, Takashi; Yamashita, Tomohiro; Hayashi, Masateru; Azuma, Tetsushi; Sakamoto, Yusuku; Komori, Masataka; Yamamoto, Seiichi

2018-06-20

Although luminescence of water lower in energy than the Cerenkov-light threshold during proton and carbon-ion irradiation has been found, the phenomenon has not yet been implemented for Monte Carlo simulations. The results provided by the simulations lead to misunderstandings of the physical phenomenon in optical imaging of water during proton and carbon-ion irradiation. To solve the problems, as well as to clarify the light production of the luminescence of water, we modified a Monte Carlo simulation code to include the light production from the luminescence of water and compared them with the experimental results of luminescence imaging of water. We used GEANT4 for the simulation of emitted light from water during proton and carbon-ion irradiation. We used the light production from the luminescence of water using the scintillation process in GEANT4 while those of Cerenkov light from the secondary electrons and prompt gamma photons in water were also included in the simulation. The modified simulation results showed similar depth profiles to those of the measured data for both proton and carbon-ion. When the light production of 0.1 photons/MeV was used for the luminescence of water in the simulation, the simulated depth profiles showed the best match to those of the measured results for both the proton and carbon-ion compared with those used for smaller and larger numbers of photons/MeV. We could successively obtain the simulated depth profiles that were basically the same as the experimental data by using GEANT4 when we assumed the light production by the luminescence of water. Our results confirmed that the inclusion of the luminescence of water in Monte Carlo simulation is indispensable to calculate the precise light distribution in water during irradiation of proton and carbon-ion.

From force-fields to photons: MD simulations of dye-labeled nucleic acids and Monte Carlo modeling of FRET

NASA Astrophysics Data System (ADS)

Goldner, Lori

2012-02-01

Fluorescence resonance energy transfer (FRET) is a powerful technique for understanding the structural fluctuations and transformations of RNA, DNA and proteins. Molecular dynamics (MD) simulations provide a window into the nature of these fluctuations on a different, faster, time scale. We use Monte Carlo methods to model and compare FRET data from dye-labeled RNA with what might be predicted from the MD simulation. With a few notable exceptions, the contribution of fluorophore and linker dynamics to these FRET measurements has not been investigated. We include the dynamics of the ground state dyes and linkers in our study of a 16mer double-stranded RNA. Water is included explicitly in the simulation. Cyanine dyes are attached at either the 3' or 5' ends with a 3 carbon linker, and differences in labeling schemes are discussed.[4pt] Work done in collaboration with Peker Milas, Benjamin D. Gamari, and Louis Parrot.

Direct simulation Monte Carlo prediction of on-orbit contaminant deposit levels for HALOE

NASA Technical Reports Server (NTRS)

Woronowicz, Michael S.; Rault, Didier F. G.

1994-01-01

A three-dimensional version of the direct simulation Monte Carlo method is adapted to assess the contamination environment surrounding a highly detailed model of the Upper Atmosphere Research Satellite. Emphasis is placed on simulating a realistic, worst-case set of flow field and surface conditions and geometric orientations for the satellite in order to estimate an upper limit for the cumulative level of volatile organic molecular deposits at the aperture of the Halogen Occultation Experiment. A detailed description of the adaptation of this solution method to the study of the satellite's environment is also presented. Results pertaining to the satellite's environment are presented regarding contaminant cloud structure, cloud composition, and statistics of simulated molecules impinging on the target surface, along with data related to code performance. Using procedures developed in standard contamination analyses, along with many worst-case assumptions, the cumulative upper-limit level of volatile organic deposits on HALOE's aperture over the instrument's 35-month nominal data collection period is estimated at about 13,350 A.

Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huš, Matej; Urbic, Tomaz, E-mail: tomaz.urbic@fkkt.uni-lj.si; Munaò, Gianmarco

Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations.more » The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.« less

Nonequilibrium hypersonic flows simulations with asymptotic-preserving Monte Carlo methods

NASA Astrophysics Data System (ADS)

Ren, Wei; Liu, Hong; Jin, Shi

2014-12-01

In the rarefied gas dynamics, the DSMC method is one of the most popular numerical tools. It performs satisfactorily in simulating hypersonic flows surrounding re-entry vehicles and micro-/nano- flows. However, the computational cost is expensive, especially when Kn → 0. Even for flows in the near-continuum regime, pure DSMC simulations require a number of computational efforts for most cases. Albeit several DSMC/NS hybrid methods are proposed to deal with this, those methods still suffer from the boundary treatment, which may cause nonphysical solutions. Filbet and Jin [1] proposed a framework of new numerical methods of Boltzmann equation, called asymptotic preserving schemes, whose computational costs are affordable as Kn → 0. Recently, Ren et al. [2] realized the AP schemes with Monte Carlo methods (AP-DSMC), which have better performance than counterpart methods. In this paper, AP-DSMC is applied in simulating nonequilibrium hypersonic flows. Several numerical results are computed and analyzed to study the efficiency and capability of capturing complicated flow characteristics.

Monte Carlo simulations versus experimental measurements in a small animal PET system. A comparison in the NEMA NU 4-2008 framework

NASA Astrophysics Data System (ADS)

Popota, F. D.; Aguiar, P.; España, S.; Lois, C.; Udias, J. M.; Ros, D.; Pavia, J.; Gispert, J. D.

2015-01-01

In this work a comparison between experimental and simulated data using GATE and PeneloPET Monte Carlo simulation packages is presented. All simulated setups, as well as the experimental measurements, followed exactly the guidelines of the NEMA NU 4-2008 standards using the microPET R4 scanner. The comparison was focused on spatial resolution, sensitivity, scatter fraction and counting rates performance. Both GATE and PeneloPET showed reasonable agreement for the spatial resolution when compared to experimental measurements, although they lead to slight underestimations for the points close to the edge. High accuracy was obtained between experiments and simulations of the system’s sensitivity and scatter fraction for an energy window of 350-650 keV, as well as for the counting rate simulations. The latter was the most complicated test to perform since each code demands different specifications for the characterization of the system’s dead time. Although simulated and experimental results were in excellent agreement for both simulation codes, PeneloPET demanded more information about the behavior of the real data acquisition system. To our knowledge, this constitutes the first validation of these Monte Carlo codes for the full NEMA NU 4-2008 standards for small animal PET imaging systems.

Monte Carlo simulations versus experimental measurements in a small animal PET system. A comparison in the NEMA NU 4-2008 framework.

PubMed

Popota, F D; Aguiar, P; España, S; Lois, C; Udias, J M; Ros, D; Pavia, J; Gispert, J D

2015-01-07

In this work a comparison between experimental and simulated data using GATE and PeneloPET Monte Carlo simulation packages is presented. All simulated setups, as well as the experimental measurements, followed exactly the guidelines of the NEMA NU 4-2008 standards using the microPET R4 scanner. The comparison was focused on spatial resolution, sensitivity, scatter fraction and counting rates performance. Both GATE and PeneloPET showed reasonable agreement for the spatial resolution when compared to experimental measurements, although they lead to slight underestimations for the points close to the edge. High accuracy was obtained between experiments and simulations of the system's sensitivity and scatter fraction for an energy window of 350-650 keV, as well as for the counting rate simulations. The latter was the most complicated test to perform since each code demands different specifications for the characterization of the system's dead time. Although simulated and experimental results were in excellent agreement for both simulation codes, PeneloPET demanded more information about the behavior of the real data acquisition system. To our knowledge, this constitutes the first validation of these Monte Carlo codes for the full NEMA NU 4-2008 standards for small animal PET imaging systems.

Studies of concentration and temperature dependences of precipitation kinetics in iron-copper alloys using kinetic Monte Carlo and stochastic statistical simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khromov, K. Yu.; Vaks, V. G., E-mail: vaks@mbslab.kiae.ru; Zhuravlev, I. A.

2013-02-15

The previously developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also made using an improved version of the previously suggested stochastic statistical method (SSM). The results obtained enable us to make a number of general conclusions about the dependences of the decomposition kinetics in Fe-Cu alloys on x and T. We also show that the SSM usually describes the precipitation kinetics in good agreement with the KMCM, and using the SSM in conjunction withmore » the KMCM allows extending the KMC simulations to the longer evolution times. The results of simulations seem to agree with available experimental data for Fe-Cu alloys within statistical errors of simulations and the scatter of experimental results. Comparison of simulation results with experiments for some multicomponent Fe-Cu-based alloys allows making certain conclusions about the influence of alloying elements in these alloys on the precipitation kinetics at different stages of evolution.« less

MCNPX simulation of proton dose distribution in homogeneous and CT phantoms

NASA Astrophysics Data System (ADS)

Lee, C. C.; Lee, Y. J.; Tung, C. J.; Cheng, H. W.; Chao, T. C.

2014-02-01

A dose simulation system was constructed based on the MCNPX Monte Carlo package to simulate proton dose distribution in homogeneous and CT phantoms. Conversion from Hounsfield unit of a patient CT image set to material information necessary for Monte Carlo simulation is based on Schneider's approach. In order to validate this simulation system, inter-comparison of depth dose distributions among those obtained from the MCNPX, GEANT4 and FLUKA codes for a 160 MeV monoenergetic proton beam incident normally on the surface of a homogeneous water phantom was performed. For dose validation within the CT phantom, direct comparison with measurement is infeasible. Instead, this study took the approach to indirectly compare the 50% ranges (R50%) along the central axis by our system to the NIST CSDA ranges for beams with 160 and 115 MeV energies. Comparison result within the homogeneous phantom shows good agreement. Differences of simulated R50% among the three codes are less than 1 mm. For results within the CT phantom, the MCNPX simulated water equivalent Req,50% are compatible with the CSDA water equivalent ranges from the NIST database with differences of 0.7 and 4.1 mm for 160 and 115 MeV beams, respectively.

Analysis of uncertainties in Monte Carlo simulated organ dose for chest CT

NASA Astrophysics Data System (ADS)

Muryn, John S.; Morgan, Ashraf G.; Segars, W. P.; Liptak, Chris L.; Dong, Frank F.; Primak, Andrew N.; Li, Xiang

2015-03-01

In Monte Carlo simulation of organ dose for a chest CT scan, many input parameters are required (e.g., half-value layer of the x-ray energy spectrum, effective beam width, and anatomical coverage of the scan). The input parameter values are provided by the manufacturer, measured experimentally, or determined based on typical clinical practices. The goal of this study was to assess the uncertainties in Monte Carlo simulated organ dose as a result of using input parameter values that deviate from the truth (clinical reality). Organ dose from a chest CT scan was simulated for a standard-size female phantom using a set of reference input parameter values (treated as the truth). To emulate the situation in which the input parameter values used by the researcher may deviate from the truth, additional simulations were performed in which errors were purposefully introduced into the input parameter values, the effects of which on organ dose per CTDIvol were analyzed. Our study showed that when errors in half value layer were within ± 0.5 mm Al, the errors in organ dose per CTDIvol were less than 6%. Errors in effective beam width of up to 3 mm had negligible effect (< 2.5%) on organ dose. In contrast, when the assumed anatomical center of the patient deviated from the true anatomical center by 5 cm, organ dose errors of up to 20% were introduced. Lastly, when the assumed extra scan length was longer by 4 cm than the true value, dose errors of up to 160% were found. The results answer the important question: to what level of accuracy each input parameter needs to be determined in order to obtain accurate organ dose results.

DOE Office of Scientific and Technical Information (OSTI.GOV)

ALAM,TODD M.

Monte Carlo simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional exchange and double-quantum NMR experiments of phosphate glasses. These Monte Carlo simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.

Monte Carlo simulation of a cesium atom beam in a magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Jiang, E-mail: chernjiang@aliyun.com; Zhu, Hongwei; Ma, Yinguang

2015-03-07

We present Monte Carlo simulations of the deflection of a beam of {sup 133}Cs atoms in a two wire magnetic field. Our results reveal the relationship between transmission rate of the atoms and incident parameters. Incident angle and position of the beam with maximum transmission are obtained from the simulations. The effect of the deflection field on the spatial distribution (beam profile) of {sup 133}Cs is derived. The method will help with the design of magnetic deflection experiments and to extract the magnetic properties from such experiments.

Skin fluorescence model based on the Monte Carlo technique

NASA Astrophysics Data System (ADS)

Churmakov, Dmitry Y.; Meglinski, Igor V.; Piletsky, Sergey A.; Greenhalgh, Douglas A.

2003-10-01

The novel Monte Carlo technique of simulation of spatial fluorescence distribution within the human skin is presented. The computational model of skin takes into account spatial distribution of fluorophores following the collagen fibers packing, whereas in epidermis and stratum corneum the distribution of fluorophores assumed to be homogeneous. The results of simulation suggest that distribution of auto-fluorescence is significantly suppressed in the NIR spectral region, while fluorescence of sensor layer embedded in epidermis is localized at the adjusted depth. The model is also able to simulate the skin fluorescence spectra.

A comparative study via Monte Carlo simulation of new inorganic scintillator Cs2HfCl6 for applications in nuclear medicine, security and defense, and astrophysics

NASA Astrophysics Data System (ADS)

Chen, Henry; Raby, Paul

2016-09-01

Cs2HfCl6 (CHC) is one of the most promising recently discovered new inorganic single crystal scintillator that has high light output, non-hygroscopic, no self-activity, having energy resolution significantly better than NaI(Tl), even approaching that of LaBr3 yet can also potentially be at a much lower cost than LaBr3. This study attempts to use Monte Carlo simulation to examine the great potential offered by this new scintillator. CHC's detector performance is compared via simulation with that of 4 typical existing scintillators of the same size and same PMT readout. Two halide-scintillators: NaI(Tl) and LaBr3 and two oxide-scintillators: GSO and LSO were used in this simulation to compare their 122 keV and 511 keV gamma responses with that of CHC with both spectroscopy application and imaging applications in mind. Initial simulation results are very promising and consistent with reported experimental measurements. Beside detector energy resolution, image-quality measurement parameters commonly used to characterize imaging detectors as in nuclear medicine such as Light Response Function (LRF) which goes in parallel with spatial resolution and simulated position spectra will also be presented and discussed.

A Monte Carlo model for 3D grain evolution during welding

NASA Astrophysics Data System (ADS)

Rodgers, Theron M.; Mitchell, John A.; Tikare, Veena

2017-09-01

Welding is one of the most wide-spread processes used in metal joining. However, there are currently no open-source software implementations for the simulation of microstructural evolution during a weld pass. Here we describe a Potts Monte Carlo based model implemented in the SPPARKS kinetic Monte Carlo computational framework. The model simulates melting, solidification and solid-state microstructural evolution of material in the fusion and heat-affected zones of a weld. The model does not simulate thermal behavior, but rather utilizes user input parameters to specify weld pool and heat-affect zone properties. Weld pool shapes are specified by Bézier curves, which allow for the specification of a wide range of pool shapes. Pool shapes can range from narrow and deep to wide and shallow representing different fluid flow conditions within the pool. Surrounding temperature gradients are calculated with the aide of a closest point projection algorithm. The model also allows simulation of pulsed power welding through time-dependent variation of the weld pool size. Example simulation results and comparisons with laboratory weld observations demonstrate microstructural variation with weld speed, pool shape, and pulsed-power.

JetWeb: A WWW interface and database for Monte Carlo tuning and validation

NASA Astrophysics Data System (ADS)

Butterworth, J. M.; Butterworth, S.

2003-06-01

A World Wide Web interface to a Monte Carlo tuning facility is described. The aim of the package is to allow rapid and reproducible comparisons to be made between detailed measurements at high-energy physics colliders and general physics simulation packages. The package includes a relational database, a Java servlet query and display facility, and clean interfaces to simulation packages and their parameters.

Monte Carlo simulation of Alaska wolf survival

NASA Astrophysics Data System (ADS)

Feingold, S. J.

1996-02-01

Alaskan wolves live in a harsh climate and are hunted intensively. Penna's biological aging code, using Monte Carlo methods, has been adapted to simulate wolf survival. It was run on the case in which hunting causes the disruption of wolves' social structure. Social disruption was shown to increase the number of deaths occurring at a given level of hunting. For high levels of social disruption, the population did not survive.

Procedure for Adapting Direct Simulation Monte Carlo Meshes

NASA Technical Reports Server (NTRS)

Woronowicz, Michael S.; Wilmoth, Richard G.; Carlson, Ann B.; Rault, Didier F. G.

1992-01-01

A technique is presented for adapting computational meshes used in the G2 version of the direct simulation Monte Carlo method. The physical ideas underlying the technique are discussed, and adaptation formulas are developed for use on solutions generated from an initial mesh. The effect of statistical scatter on adaptation is addressed, and results demonstrate the ability of this technique to achieve more accurate results without increasing necessary computational resources.

From force-fields to photons: MD simulations of dye-labeled nucleic acids and Monte Carlo modeling of FRET

NASA Astrophysics Data System (ADS)

Milas, Peker; Gamari, Ben; Parrot, Louis; Buckman, Richard; Goldner, Lori

2011-11-01

Fluorescence resonance energy transfer (FRET) is a powerful experimental technique for understanding the structural fluctuations and transformations of RNA, DNA and proteins. Molecular dynamics (MD) simulations provide a window into the nature of these fluctuations on a faster time scale inaccessible to experiment. We use Monte Carlo methods to model and compare FRET data from dye-labeled RNA with what might be predicted from the MD simulation. With a few notable exceptions, the contribution of fluorophore and linker dynamics to these FRET measurements has not been investigated. We include the dynamics of the ground state dyes and linkers along with an explicit water solvent in our study of a 16mer double-stranded RNA. Cyanine dyes are attached at either the 3' or 5' ends with a three carbon linker, providing a basis for contrasting the dynamics of similar but not identical molecular structures.

Analysis of energy resolution in the KURRI-LINAC pulsed neutron facility

NASA Astrophysics Data System (ADS)

Sano, Tadafumi; Hori, Jun-ichi; Takahashi, Yoshiyuki; Yashima, Hiroshi; Lee, Jaehong; Harada, Hideo

2017-09-01

In this study, we carried out Monte Carlo simulations to obtain the energy resolution of the neutron flux for TOF measurements in the KURRI-LINAC pulsed neutron facility. The simulation was performed on the moderated neutron flux from the pac-man type moderator at the energy range from 0.1 eV to 10 keV. As the result, we obtained the energy resolutions (ΔE/E) of about 0.7% to 1.3% between 0.1 eV to 10 keV. The energy resolution obtained from Monte Carlo simulation agreed with the resolution using the simplified evaluation formula. In addition, we compared the energy resolution among KURRI-LINAC and other TOF facilities, the energy dependency of the energy resolution with the pac-man type moderator in KURRI-LINAC was similar to the J-PARC ANNRI for the single-bunch mode.

Simulations of the HIE-ISOLDE radio frequency quadrupole cooler and buncher vacuum using the Monte Carlo test particle code Molflow+

NASA Astrophysics Data System (ADS)

Hermann, M.; Vandoni, G.; Kersevan, R.; Babcock, C.

2013-12-01

The existing ISOLDE radio frequency quadrupole cooler and buncher (RFQCB) will be upgraded in the framework of the HIE-ISOLDE design study. In order to improve beam properties, the upgrade includes vacuum optimization with the aim of tayloring the overall pressure profile: increasing gas pressure at the injection to enhance cooling and reducing it at the extraction to avoid emittance blow up while the beam is being bunched. This paper describes the vacuum modelling of the present RFQCB using Test Particle Monte Carlo (Molflow+). In order to benchmark the simulation results, real pressure profiles along the existing RFQCB are measured using variable helium flux in the cooling section and compared with the pressure profiles obtained with Molflow+. Vacuum conditions of the improved future RFQCB can then be simulated to validate its design.

Impact of substrate and thermal boundary resistance on the performance of AlGaN/GaN HEMTs analyzed by means of electro-thermal Monte Carlo simulations

NASA Astrophysics Data System (ADS)

García, S.; Íñiguez-de-la-Torre, I.; Mateos, J.; González, T.; Pérez, S.

2016-06-01

In this paper, we present results from the simulations of a submicrometer AlGaN/GaN high-electron-mobility transistor (HEMT) by using an in-house electro-thermal Monte Carlo simulator. We study the temperature distribution and the influence of heating on the transfer characteristics and the transconductance when the device is grown on different substrates (sapphire, silicon, silicon carbide and diamond). The effect of the inclusion of a thermal boundary resistance (TBR) is also investigated. It is found that, as expected, HEMTs fabricated on substrates with high thermal conductivities (diamond) exhibit lower temperatures, but the difference between hot-spot and average temperatures is higher. In addition, devices fabricated on substrates with higher thermal conductivities are more sensitive to the value of the TBR because the temperature discontinuity is greater in the TBR layer.

PENTrack - a versatile Monte Carlo tool for ultracold neutron sources and experiments

NASA Astrophysics Data System (ADS)

Picker, Ruediger; Chahal, Sanmeet; Christopher, Nicolas; Losekamm, Martin; Marcellin, James; Paul, Stephan; Schreyer, Wolfgang; Yapa, Pramodh

2016-09-01

Ultracold neutrons have energies in the hundred nano eV region. They can be stored in traps for hundreds of seconds. This makes them the ideal tool to study the neutron itself. Measurements of neutron decay correlations, lifetime or electric dipole moment are ideally suited for ultracold neutrons, as well as experiments probing the neutron's gravitational levels in the earth's field. We have developed a Monte Carlo simulation tool that can serve to design and optimize these experiments, and possibly correct results: PENTrack is a C++ based simulation code that tracks neutrons, protons and electrons or atoms, as well as their spins, in gravitational and electromagnetic fields. In addition wall interactions of neutrons due to strong interaction are modeled with a Fermi-potential formalism and take surface roughness into account. The presentation will introduce the physics behind the simulation and provide examples of its application.

Signal pulse emulation for scintillation detectors using Geant4 Monte Carlo with light tracking simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ogawara, R.; Ishikawa, M., E-mail: masayori@med.hokudai.ac.jp

The anode pulse of a photomultiplier tube (PMT) coupled with a scintillator is used for pulse shape discrimination (PSD) analysis. We have developed a novel emulation technique for the PMT anode pulse based on optical photon transport and a PMT response function. The photon transport was calculated using Geant4 Monte Carlo code and the response function with a BC408 organic scintillator. The obtained percentage RMS value of the difference between the measured and simulated pulse with suitable scintillation properties using GSO:Ce (0.4, 1.0, 1.5 mol%), LaBr{sub 3}:Ce and BGO scintillators were 2.41%, 2.58%, 2.16%, 2.01%, and 3.32%, respectively. The proposedmore » technique demonstrates high reproducibility of the measured pulse and can be applied to simulation studies of various radiation measurements.« less

Investigation by Monte Carlo simulation of substitution doping in the Double Perovskite Sr2CrRe1-xWxO6

NASA Astrophysics Data System (ADS)

El Rhazouani, O.; Benyoussef, A.

2018-01-01

Re-substitution doping by W has been investigated in the Double Perovskite (DP) Sr2CrRe1-xWxO6 for x ranging from 10 to 90% by using a Monte Carlo Simulation (MCS) in the framework of Ising model. Exchange couplings used in the simulation have been approximated in previous work for experimental Curie temperatures (TC). Doping effect on: partial and total magnetization, magnetic susceptibility, internal energy, specific heat, and Curie temperature has been studied. A sharp drop of partial magnetizations at 40% of W-concentration has been noticed at the magnetic transition. Apparition of a non-monotonic behavior of the total magnetization at 20% of W-concentration. Effect of doping on the stability of the compound has been emphasized. A quasilinear decrease of TC has been observed by increasing the concentration percentage of substitution doping by W.

Magnetization switching in nanoscale ferromagnetic grains: MFM observables from Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richards, H.L.; Sides, S.W.; Novotny, M.A.

1996-12-31

Recently experimental techniques, such as magnetic force microscopy (MFM), have enabled the magnetic state of individual sub-micron particles to be resolved. Motivated by these experimental developments, the authors use Monte Carlo simulations of two-dimensional kinetic Ising ferromagnets to study the magnetic relaxation in a negative applied field of a grain with an initial magnetization m{sub 0} = + 1. They use classical droplet theory to predict the functional forms for some quantities which can be observed by MFM. An example is the probability that the magnetization is positive, which is a function of time, field, grain size, and grain dimensionality.more » The qualitative agreement between experiments and their simulations of switching in individual single-domain ferromagnets indicates that the switching mechanism in such particles may involve local nucleation and subsequent growth of droplets of the stable phase.« less