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Sample records for monte-carlo simulation model

  1. Validation of Compton Scattering Monte Carlo Simulation Models

    CERN Document Server

    Weidenspointner, Georg; Hauf, Steffen; Hoff, Gabriela; Kuster, Markus; Pia, Maria Grazia; Saracco, Paolo

    2014-01-01

    Several models for the Monte Carlo simulation of Compton scattering on electrons are quantitatively evaluated with respect to a large collection of experimental data retrieved from the literature. Some of these models are currently implemented in general purpose Monte Carlo systems; some have been implemented and evaluated for possible use in Monte Carlo particle transport for the first time in this study. Here we present first and preliminary results concerning total and differential Compton scattering cross sections.

  2. Monte Carlo Simulation of River Meander Modelling

    Science.gov (United States)

    Posner, A. J.; Duan, J. G.

    2010-12-01

    This study first compares the first order analytical solutions for flow field by Ikeda et. al. (1981) and Johanesson and Parker (1989b). Ikeda et. al.’s (1981) linear bank erosion model was implemented to predict the rate of bank erosion in which the bank erosion coefficient is treated as a stochastic variable that varies with physical properties of the bank (e.g. cohesiveness, stratigraphy, vegetation density). The developed model was used to predict the evolution of meandering planforms. Then, the modeling results were analyzed and compared to the observed data. Since the migration of meandering channel consists of downstream translation, lateral expansion, and downstream or upstream rotations. Several measures are formulated in order to determine which of the resulting planform is closest to the experimental measured one. Results from the deterministic model highly depend on the calibrated erosion coefficient. Since field measurements are always limited, the stochastic model yielded more realistic predictions of meandering planform evolutions. Due to the random nature of bank erosion coefficient, the meandering planform evolution is a stochastic process that can only be accurately predicted by a stochastic model. Quasi-2D Ikeda (1989) flow solution with Monte Carlo Simulation of Bank Erosion Coefficient.

  3. Modeling neutron guides using Monte Carlo simulations

    CERN Document Server

    Wang, D Q; Crow, M L; Wang, X L; Lee, W T; Hubbard, C R

    2002-01-01

    Four neutron guide geometries, straight, converging, diverging and curved, were characterized using Monte Carlo ray-tracing simulations. The main areas of interest are the transmission of the guides at various neutron energies and the intrinsic time-of-flight (TOF) peak broadening. Use of a delta-function time pulse from a uniform Lambert neutron source allows one to quantitatively simulate the effect of guides' geometry on the TOF peak broadening. With a converging guide, the intensity and the beam divergence increases while the TOF peak width decreases compared with that of a straight guide. By contrast, use of a diverging guide decreases the intensity and the beam divergence, and broadens the width (in TOF) of the transmitted neutron pulse.

  4. Monte-Carlo simulation-based statistical modeling

    CERN Document Server

    Chen, John

    2017-01-01

    This book brings together expert researchers engaged in Monte-Carlo simulation-based statistical modeling, offering them a forum to present and discuss recent issues in methodological development as well as public health applications. It is divided into three parts, with the first providing an overview of Monte-Carlo techniques, the second focusing on missing data Monte-Carlo methods, and the third addressing Bayesian and general statistical modeling using Monte-Carlo simulations. The data and computer programs used here will also be made publicly available, allowing readers to replicate the model development and data analysis presented in each chapter, and to readily apply them in their own research. Featuring highly topical content, the book has the potential to impact model development and data analyses across a wide spectrum of fields, and to spark further research in this direction.

  5. Quantum Monte Carlo simulation

    OpenAIRE

    Wang, Yazhen

    2011-01-01

    Contemporary scientific studies often rely on the understanding of complex quantum systems via computer simulation. This paper initiates the statistical study of quantum simulation and proposes a Monte Carlo method for estimating analytically intractable quantities. We derive the bias and variance for the proposed Monte Carlo quantum simulation estimator and establish the asymptotic theory for the estimator. The theory is used to design a computational scheme for minimizing the mean square er...

  6. A generalized hard-sphere model for Monte Carlo simulation

    Science.gov (United States)

    Hassan, H. A.; Hash, David B.

    1993-01-01

    A new molecular model, called the generalized hard-sphere, or GHS model, is introduced. This model contains, as a special case, the variable hard-sphere model of Bird (1981) and is capable of reproducing all of the analytic viscosity coefficients available in the literature that are derived for a variety of interaction potentials incorporating attraction and repulsion. In addition, a new procedure for determining interaction potentials in a gas mixture is outlined. Expressions needed for implementing the new model in the direct simulation Monte Carlo methods are derived. This development makes it possible to employ interaction models that have the same level of complexity as used in Navier-Stokes calculations.

  7. Monte Carlo Simulation of Kinesin Movement with a Lattice Model

    Institute of Scientific and Technical Information of China (English)

    WANG Hong; DOU Shuo-Xing; WANG Peng-Ye

    2005-01-01

    @@ Kinesin is a processive double-headed molecular motor that moves along a microtubule by taking about 8nm steps. It generally hydrolyzes one ATP molecule for taking each forward step. The processive movement of the kinesin molecular motors is numerically simulated with a lattice model. The motors are considered as Brownian particles and the ATPase processes of both heads are taken into account. The Monte Carlo simulation results agree well with recent experimental observations, especially on the relation of velocity versus ATP and ADP concentrations.

  8. Markov chain Monte Carlo simulation for Bayesian Hidden Markov Models

    Science.gov (United States)

    Chan, Lay Guat; Ibrahim, Adriana Irawati Nur Binti

    2016-10-01

    A hidden Markov model (HMM) is a mixture model which has a Markov chain with finite states as its mixing distribution. HMMs have been applied to a variety of fields, such as speech and face recognitions. The main purpose of this study is to investigate the Bayesian approach to HMMs. Using this approach, we can simulate from the parameters' posterior distribution using some Markov chain Monte Carlo (MCMC) sampling methods. HMMs seem to be useful, but there are some limitations. Therefore, by using the Mixture of Dirichlet processes Hidden Markov Model (MDPHMM) based on Yau et. al (2011), we hope to overcome these limitations. We shall conduct a simulation study using MCMC methods to investigate the performance of this model.

  9. A Monte Carlo Simulation Framework for Testing Cosmological Models

    Directory of Open Access Journals (Sweden)

    Heymann Y.

    2014-10-01

    Full Text Available We tested alternative cosmologies using Monte Carlo simulations based on the sam- pling method of the zCosmos galactic survey. The survey encompasses a collection of observable galaxies with respective redshifts that have been obtained for a given spec- troscopic area of the sky. Using a cosmological model, we can convert the redshifts into light-travel times and, by slicing the survey into small redshift buckets, compute a curve of galactic density over time. Because foreground galaxies obstruct the images of more distant galaxies, we simulated the theoretical galactic density curve using an average galactic radius. By comparing the galactic density curves of the simulations with that of the survey, we could assess the cosmologies. We applied the test to the expanding-universe cosmology of de Sitter and to a dichotomous cosmology.

  10. Monte Carlo modelling of Schottky diode for rectenna simulation

    Science.gov (United States)

    Bernuchon, E.; Aniel, F.; Zerounian, N.; Grimault-Jacquin, A. S.

    2017-09-01

    Before designing a detector circuit, the electrical parameters extraction of the Schottky diode is a critical step. This article is based on a Monte-Carlo (MC) solver of the Boltzmann Transport Equation (BTE) including different transport mechanisms at the metal-semiconductor contact such as image force effect or tunneling. The weight of tunneling and thermionic current is quantified according to different degrees of tunneling modelling. The I-V characteristic highlights the dependence of the ideality factor and the current saturation with bias. Harmonic Balance (HB) simulation on a rectifier circuit within Advanced Design System (ADS) software shows that considering non-linear ideality factor and saturation current for the electrical model of the Schottky diode does not seem essential. Indeed, bias independent values extracted in forward regime on I-V curve are sufficient. However, the non-linear series resistance extracted from a small signal analysis (SSA) strongly influences the conversion efficiency at low input powers.

  11. Monte Carlo simulation of quantum statistical lattice models

    NARCIS (Netherlands)

    Raedt, Hans De; Lagendijk, Ad

    1985-01-01

    In this article we review recent developments in computational methods for quantum statistical lattice problems. We begin by giving the necessary mathematical basis, the generalized Trotter formula, and discuss the computational tools, exact summations and Monte Carlo simulation, that will be used t

  12. Optimizing Muscle Parameters in Musculoskeletal Modeling Using Monte Carlo Simulations

    Science.gov (United States)

    Hanson, Andrea; Reed, Erik; Cavanagh, Peter

    2011-01-01

    Astronauts assigned to long-duration missions experience bone and muscle atrophy in the lower limbs. The use of musculoskeletal simulation software has become a useful tool for modeling joint and muscle forces during human activity in reduced gravity as access to direct experimentation is limited. Knowledge of muscle and joint loads can better inform the design of exercise protocols and exercise countermeasure equipment. In this study, the LifeModeler(TM) (San Clemente, CA) biomechanics simulation software was used to model a squat exercise. The initial model using default parameters yielded physiologically reasonable hip-joint forces. However, no activation was predicted in some large muscles such as rectus femoris, which have been shown to be active in 1-g performance of the activity. Parametric testing was conducted using Monte Carlo methods and combinatorial reduction to find a muscle parameter set that more closely matched physiologically observed activation patterns during the squat exercise. Peak hip joint force using the default parameters was 2.96 times body weight (BW) and increased to 3.21 BW in an optimized, feature-selected test case. The rectus femoris was predicted to peak at 60.1% activation following muscle recruitment optimization, compared to 19.2% activation with default parameters. These results indicate the critical role that muscle parameters play in joint force estimation and the need for exploration of the solution space to achieve physiologically realistic muscle activation.

  13. Proton Upset Monte Carlo Simulation

    Science.gov (United States)

    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.

  14. Hopping electron model with geometrical frustration: kinetic Monte Carlo simulations

    Science.gov (United States)

    Terao, Takamichi

    2016-09-01

    The hopping electron model on the Kagome lattice was investigated by kinetic Monte Carlo simulations, and the non-equilibrium nature of the system was studied. We have numerically confirmed that aging phenomena are present in the autocorrelation function C ({t,tW )} of the electron system on the Kagome lattice, which is a geometrically frustrated lattice without any disorder. The waiting-time distributions p(τ ) of hopping electrons of the system on Kagome lattice has been also studied. It is confirmed that the profile of p (τ ) obtained at lower temperatures obeys the power-law behavior, which is a characteristic feature of continuous time random walk of electrons. These features were also compared with the characteristics of the Coulomb glass model, used as a model of disordered thin films and doped semiconductors. This work represents an advance in the understanding of the dynamics of geometrically frustrated systems and will serve as a basis for further studies of these physical systems.

  15. SKIRT: the design of a suite of input models for Monte Carlo radiative transfer simulations

    CERN Document Server

    Baes, Maarten

    2015-01-01

    The Monte Carlo method is the most popular technique to perform radiative transfer simulations in a general 3D geometry. The algorithms behind and acceleration techniques for Monte Carlo radiative transfer are discussed extensively in the literature, and many different Monte Carlo codes are publicly available. On the contrary, the design of a suite of components that can be used for the distribution of sources and sinks in radiative transfer codes has received very little attention. The availability of such models, with different degrees of complexity, has many benefits. For example, they can serve as toy models to test new physical ingredients, or as parameterised models for inverse radiative transfer fitting. For 3D Monte Carlo codes, this requires algorithms to efficiently generate random positions from 3D density distributions. We describe the design of a flexible suite of components for the Monte Carlo radiative transfer code SKIRT. The design is based on a combination of basic building blocks (which can...

  16. Monte Carlo simulation of classical spin models with chaotic billiards.

    Science.gov (United States)

    Suzuki, Hideyuki

    2013-11-01

    It has recently been shown that the computing abilities of Boltzmann machines, or Ising spin-glass models, can be implemented by chaotic billiard dynamics without any use of random numbers. In this paper, we further numerically investigate the capabilities of the chaotic billiard dynamics as a deterministic alternative to random Monte Carlo methods by applying it to classical spin models in statistical physics. First, we verify that the billiard dynamics can yield samples that converge to the true distribution of the Ising model on a small lattice, and we show that it appears to have the same convergence rate as random Monte Carlo sampling. Second, we apply the billiard dynamics to finite-size scaling analysis of the critical behavior of the Ising model and show that the phase-transition point and the critical exponents are correctly obtained. Third, we extend the billiard dynamics to spins that take more than two states and show that it can be applied successfully to the Potts model. We also discuss the possibility of extensions to continuous-valued models such as the XY model.

  17. Mean field simulation for Monte Carlo integration

    CERN Document Server

    Del Moral, Pierre

    2013-01-01

    In the last three decades, there has been a dramatic increase in the use of interacting particle methods as a powerful tool in real-world applications of Monte Carlo simulation in computational physics, population biology, computer sciences, and statistical machine learning. Ideally suited to parallel and distributed computation, these advanced particle algorithms include nonlinear interacting jump diffusions; quantum, diffusion, and resampled Monte Carlo methods; Feynman-Kac particle models; genetic and evolutionary algorithms; sequential Monte Carlo methods; adaptive and interacting Marko

  18. Efficient kinetic Monte Carlo simulation

    Science.gov (United States)

    Schulze, Tim P.

    2008-02-01

    This paper concerns kinetic Monte Carlo (KMC) algorithms that have a single-event execution time independent of the system size. Two methods are presented—one that combines the use of inverted-list data structures with rejection Monte Carlo and a second that combines inverted lists with the Marsaglia-Norman-Cannon algorithm. The resulting algorithms apply to models with rates that are determined by the local environment but are otherwise arbitrary, time-dependent and spatially heterogeneous. While especially useful for crystal growth simulation, the algorithms are presented from the point of view that KMC is the numerical task of simulating a single realization of a Markov process, allowing application to a broad range of areas where heterogeneous random walks are the dominate simulation cost.

  19. Monte Carlo simulation of magnetization switching in a Heisenberg model for small ferromagnetic particles

    OpenAIRE

    Hinzke, Denise; Nowak, Ulrich

    1999-01-01

    Using Monte Carlo methods we investigate the thermally activated magnetization switching of small ferromagnetic particles driven by an external magnetic field. For low uniaxial anisotropy one expects that the spins rotate coherently while for sufficiently large anisotropy the reversal should be due to nucleation. The latter case has been investigated extensively by Monte Carlo simulation of corresponding Ising models. In order to study the crossover from coherent rotation to nucleation we use...

  20. A new Monte Carlo simulation model for laser transmission in smokescreen based on MATLAB

    Science.gov (United States)

    Lee, Heming; Wang, Qianqian; Shan, Bin; Li, Xiaoyang; Gong, Yong; Zhao, Jing; Peng, Zhong

    2016-11-01

    A new Monte Carlo simulation model of laser transmission in smokescreen is promoted in this paper. In the traditional Monte Carlo simulation model, the radius of particles is set at the same value and the initial cosine value of photons direction is fixed also, which can only get the approximate result. The new model is achieved based on MATLAB and can simulate laser transmittance in smokescreen with different sizes of particles, and the output result of the model is close to the real scenarios. In order to alleviate the influence of the laser divergence while traveling in the air, we changed the initial direction cosine of photons on the basis of the traditional Monte Carlo model. The mixed radius particle smoke simulation results agree with the measured transmittance under the same experimental conditions with 5.42% error rate.

  1. Metropolis Methods for Quantum Monte Carlo Simulations

    OpenAIRE

    Ceperley, D. M.

    2003-01-01

    Since its first description fifty years ago, the Metropolis Monte Carlo method has been used in a variety of different ways for the simulation of continuum quantum many-body systems. This paper will consider some of the generalizations of the Metropolis algorithm employed in quantum Monte Carlo: Variational Monte Carlo, dynamical methods for projector monte carlo ({\\it i.e.} diffusion Monte Carlo with rejection), multilevel sampling in path integral Monte Carlo, the sampling of permutations, ...

  2. Exploring uncertainty in glacier mass balance modelling with Monte Carlo simulation

    NARCIS (Netherlands)

    Machguth, H.; Purves, R.S.; Oerlemans, J.; Hoelzle, M.; Paul, F.

    2008-01-01

    By means of Monte Carlo simulations we calculated uncertainty in modelled cumulative mass balance over 400 days at one particular point on the tongue of Morteratsch Glacier, Switzerland, using a glacier energy balance model of intermediate complexity. Before uncertainty assessment, the model was tun

  3. Exploring uncertainty in glacier mass balance modelling with Monte Carlo simulation

    NARCIS (Netherlands)

    Machguth, H.; Purves, R.S.; Oerlemans, J.; Hoelzle, M.; Paul, F.

    2008-01-01

    By means of Monte Carlo simulations we calculated uncertainty in modelled cumulative mass balance over 400 days at one particular point on the tongue of Morteratsch Glacier, Switzerland, using a glacier energy balance model of intermediate complexity. Before uncertainty assessment, the model was tun

  4. Treatment of input uncertainty in hydrologic modeling: Doing hydrology backward with Markov chain Monte Carlo simulation

    NARCIS (Netherlands)

    Vrugt, J.A.; Braak, ter C.J.F.; Clark, M.P.; Hyman, J.M.; Robinson, B.A.

    2008-01-01

    There is increasing consensus in the hydrologic literature that an appropriate framework for streamflow forecasting and simulation should include explicit recognition of forcing and parameter and model structural error. This paper presents a novel Markov chain Monte Carlo (MCMC) sampler, entitled

  5. Treatment of input uncertainty in hydrologic modeling: Doing hydrology backward with Markov chain Monte Carlo simulation

    NARCIS (Netherlands)

    Vrugt, J.A.; Braak, ter C.J.F.; Clark, M.P.; Hyman, J.M.; Robinson, B.A.

    2008-01-01

    There is increasing consensus in the hydrologic literature that an appropriate framework for streamflow forecasting and simulation should include explicit recognition of forcing and parameter and model structural error. This paper presents a novel Markov chain Monte Carlo (MCMC) sampler, entitled di

  6. Confronting uncertainty in model-based geostatistics using Markov Chain Monte Carlo simulation

    NARCIS (Netherlands)

    Minasny, B.; Vrugt, J.A.; McBratney, A.B.

    2011-01-01

    This paper demonstrates for the first time the use of Markov Chain Monte Carlo (MCMC) simulation for parameter inference in model-based soil geostatistics. We implemented the recently developed DiffeRential Evolution Adaptive Metropolis (DREAM) algorithm to jointly summarize the posterior distributi

  7. LASER-DOPPLER VELOCIMETRY AND MONTE-CARLO SIMULATIONS ON MODELS FOR BLOOD PERFUSION IN TISSUE

    NARCIS (Netherlands)

    DEMUL, FFM; KOELINK, MH; KOK, ML; HARMSMA, PJ; GREVE, J; GRAAFF, R; AARNOUDSE, JG

    1995-01-01

    Laser Doppler flow measurements and Monte Carlo simulations on small blood perfusion flow models at 780 nm are presented and compared. The dimensions of the optical sample volume are investigated as functions of the distance of the laser to the detector and as functions of the angle of penetration o

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  10. A brief introduction to Monte Carlo simulation.

    Science.gov (United States)

    Bonate, P L

    2001-01-01

    Simulation affects our life every day through our interactions with the automobile, airline and entertainment industries, just to name a few. The use of simulation in drug development is relatively new, but its use is increasing in relation to the speed at which modern computers run. One well known example of simulation in drug development is molecular modelling. Another use of simulation that is being seen recently in drug development is Monte Carlo simulation of clinical trials. Monte Carlo simulation differs from traditional simulation in that the model parameters are treated as stochastic or random variables, rather than as fixed values. The purpose of this paper is to provide a brief introduction to Monte Carlo simulation methods.

  11. Large-scale Monte Carlo simulations for the depinning transition in Ising-type lattice models

    Science.gov (United States)

    Si, Lisha; Liao, Xiaoyun; Zhou, Nengji

    2016-12-01

    With the developed "extended Monte Carlo" (EMC) algorithm, we have studied the depinning transition in Ising-type lattice models by extensive numerical simulations, taking the random-field Ising model with a driving field and the driven bond-diluted Ising model as examples. In comparison with the usual Monte Carlo method, the EMC algorithm exhibits greater efficiency of the simulations. Based on the short-time dynamic scaling form, both the transition field and critical exponents of the depinning transition are determined accurately via the large-scale simulations with the lattice size up to L = 8912, significantly refining the results in earlier literature. In the strong-disorder regime, a new universality class of the Ising-type lattice model is unveiled with the exponents β = 0.304(5) , ν = 1.32(3) , z = 1.12(1) , and ζ = 0.90(1) , quite different from that of the quenched Edwards-Wilkinson equation.

  12. Parallel Markov chain Monte Carlo simulations.

    Science.gov (United States)

    Ren, Ruichao; Orkoulas, G

    2007-06-07

    With strict detailed balance, parallel Monte Carlo simulation through domain decomposition cannot be validated with conventional Markov chain theory, which describes an intrinsically serial stochastic process. In this work, the parallel version of Markov chain theory and its role in accelerating Monte Carlo simulations via cluster computing is explored. It is shown that sequential updating is the key to improving efficiency in parallel simulations through domain decomposition. A parallel scheme is proposed to reduce interprocessor communication or synchronization, which slows down parallel simulation with increasing number of processors. Parallel simulation results for the two-dimensional lattice gas model show substantial reduction of simulation time for systems of moderate and large size.

  13. Numerical Study of Light Transport in Apple Models Based on Monte Carlo Simulations

    Directory of Open Access Journals (Sweden)

    Mohamed Lamine Askoura

    2015-12-01

    Full Text Available This paper reports on the quantification of light transport in apple models using Monte Carlo simulations. To this end, apple was modeled as a two-layer spherical model including skin and flesh bulk tissues. The optical properties of both tissue types used to generate Monte Carlo data were collected from the literature, and selected to cover a range of values related to three apple varieties. Two different imaging-tissue setups were simulated in order to show the role of the skin on steady-state backscattering images, spatially-resolved reflectance profiles, and assessment of flesh optical properties using an inverse nonlinear least squares fitting algorithm. Simulation results suggest that apple skin cannot be ignored when a Visible/Near-Infrared (Vis/NIR steady-state imaging setup is used for investigating quality attributes of apples. They also help to improve optical inspection techniques in the horticultural products.

  14. Modeling of hysteresis loops by Monte Carlo simulation

    Directory of Open Access Journals (Sweden)

    Z. Nehme

    2015-12-01

    Full Text Available Recent advances in MC simulations of magnetic properties are rather devoted to non-interacting systems or ultrafast phenomena, while the modeling of quasi-static hysteresis loops of an assembly of spins with strong internal exchange interactions remains limited to specific cases. In the case of any assembly of magnetic moments, we propose MC simulations on the basis of a three dimensional classical Heisenberg model applied to an isolated magnetic slab involving first nearest neighbors exchange interactions and uniaxial anisotropy. Three different algorithms were successively implemented in order to simulate hysteresis loops: the classical free algorithm, the cone algorithm and a mixed one consisting of adding some global rotations. We focus particularly our study on the impact of varying the anisotropic constant parameter on the coercive field for different temperatures and algorithms. A study of the angular acceptation move distribution allows the dynamics of our simulations to be characterized. The results reveal that the coercive field is linearly related to the anisotropy providing that the algorithm and the numeric conditions are carefully chosen. In a general tendency, it is found that the efficiency of the simulation can be greatly enhanced by using the mixed algorithm that mimic the physics of collective behavior. Consequently, this study lead as to better quantified coercive fields measurements resulting from physical phenomena of complex magnetic (nanoarchitectures with different anisotropy contributions.

  15. Modeling of hysteresis loops by Monte Carlo simulation

    Science.gov (United States)

    Nehme, Z.; Labaye, Y.; Sayed Hassan, R.; Yaacoub, N.; Greneche, J. M.

    2015-12-01

    Recent advances in MC simulations of magnetic properties are rather devoted to non-interacting systems or ultrafast phenomena, while the modeling of quasi-static hysteresis loops of an assembly of spins with strong internal exchange interactions remains limited to specific cases. In the case of any assembly of magnetic moments, we propose MC simulations on the basis of a three dimensional classical Heisenberg model applied to an isolated magnetic slab involving first nearest neighbors exchange interactions and uniaxial anisotropy. Three different algorithms were successively implemented in order to simulate hysteresis loops: the classical free algorithm, the cone algorithm and a mixed one consisting of adding some global rotations. We focus particularly our study on the impact of varying the anisotropic constant parameter on the coercive field for different temperatures and algorithms. A study of the angular acceptation move distribution allows the dynamics of our simulations to be characterized. The results reveal that the coercive field is linearly related to the anisotropy providing that the algorithm and the numeric conditions are carefully chosen. In a general tendency, it is found that the efficiency of the simulation can be greatly enhanced by using the mixed algorithm that mimic the physics of collective behavior. Consequently, this study lead as to better quantified coercive fields measurements resulting from physical phenomena of complex magnetic (nano)architectures with different anisotropy contributions.

  16. Monte Carlo Simulation of the Potts Model on a Dodecagonal Quasiperiodic Structure

    Institute of Scientific and Technical Information of China (English)

    WEN Zhang-Bin; HOU Zhi-Lin; FU Xiu-Jun

    2011-01-01

    By means of a Monte Carlo simulation, we study the three-state Potts model on a two-dimensional quasiperiodic structure based on a dodecagonal cluster covering pattern. The critical temperature and exponents are obtained from finite-size scaling analysis. It is shown that the Potts model on the quasiperiodic lattice belongs to the same universal class as those on periodic ones.%@@ By means of a Monte Carlo simulation, we study the three-state Potts model on a two-dimensional quasiperiodic structure based on a dodecagonal cluster covering pattern.The critical temperature and exponents are obtained from finite-size scaling analysis.It is shown that the Potts model on the quasiperiodic lattice belongs to the same universal class as those on periodic ones.

  17. Coupled Simulations of Mechanical Deformation and Microstructural Evolution Using Polycrystal Plasticity and Monte Carlo Potts Models

    Energy Technology Data Exchange (ETDEWEB)

    Battaile, C.C.; Buchheit, T.E.; Holm, E.A.; Neilsen, M.K.; Wellman, G.W.

    1999-01-12

    The microstructural evolution of heavily deformed polycrystalline Cu is simulated by coupling a constitutive model for polycrystal plasticity with the Monte Carlo Potts model for grain growth. The effects of deformation on boundary topology and grain growth kinetics are presented. Heavy deformation leads to dramatic strain-induced boundary migration and subsequent grain fragmentation. Grain growth is accelerated in heavily deformed microstructures. The implications of these results for the thermomechanical fatigue failure of eutectic solder joints are discussed.

  18. A Monte Carlo simulation for kinetic chemotaxis models: an application to the traveling population wave

    CERN Document Server

    Yasuda, Shugo

    2015-01-01

    A Monte Carlo simulation for the chemotactic bacteria is developed on the basis of the kinetic modeling, i.e., the Boltzmann transport equation, and applied to the one-dimensional traveling population wave in a micro channel.In this method, the Monte Carlo method, which calculates the run-and-tumble motions of bacteria, is coupled with a finite volume method to solve the macroscopic transport of the chemical cues in the field. The simulation method can successfully reproduce the traveling population wave of bacteria which was observed experimentally. The microscopic dynamics of bacteria, e.g., the velocity autocorrelation function and velocity distribution function of bacteria, are also investigated. It is found that the bacteria which form the traveling population wave create quasi-periodic motions as well as a migratory movement along with the traveling population wave. Simulations are also performed with changing the sensitivity and modulation parameters in the response function of bacteria. It is found th...

  19. Simulation model based on Monte Carlo method for traffic assignment in local area road network

    Institute of Scientific and Technical Information of China (English)

    Yuchuan DU; Yuanjing GENG; Lijun SUN

    2009-01-01

    For a local area road network, the available traffic data of traveling are the flow volumes in the key intersections, not the complete OD matrix. Considering the circumstance characteristic and the data availability of a local area road network, a new model for traffic assignment based on Monte Carlo simulation of intersection turning movement is provided in this paper. For good stability in temporal sequence, turning ratio is adopted as the important parameter of this model. The formulation for local area road network assignment problems is proposed on the assumption of random turning behavior. The traffic assignment model based on the Monte Carlo method has been used in traffic analysis for an actual urban road network. The results comparing surveying traffic flow data and determining flow data by the previous model verify the applicability and validity of the proposed methodology.

  20. Quantum Monte Carlo simulation of a two-dimensional Majorana lattice model

    Science.gov (United States)

    Hayata, Tomoya; Yamamoto, Arata

    2017-07-01

    We study interacting Majorana fermions in two dimensions as a low-energy effective model of a vortex lattice in two-dimensional time-reversal-invariant topological superconductors. For that purpose, we implement ab initio quantum Monte Carlo simulation to the Majorana fermion system in which the path-integral measure is given by a semipositive Pfaffian. We discuss spontaneous breaking of time-reversal symmetry at finite temperatures.

  1. Modeling weight variability in a pan coating process using Monte Carlo simulations.

    Science.gov (United States)

    Pandey, Preetanshu; Katakdaunde, Manoj; Turton, Richard

    2006-10-06

    The primary objective of the current study was to investigate process variables affecting weight gain mass coating variability (CV(m) ) in pan coating devices using novel video-imaging techniques and Monte Carlo simulations. Experimental information such as the tablet location, circulation time distribution, velocity distribution, projected surface area, and spray dynamics was the main input to the simulations. The data on the dynamics of tablet movement were obtained using novel video-imaging methods. The effects of pan speed, pan loading, tablet size, coating time, spray flux distribution, and spray area and shape were investigated. CV(m) was found to be inversely proportional to the square root of coating time. The spray shape was not found to affect the CV(m) of the process significantly, but an increase in the spray area led to lower CV(m) s. Coating experiments were conducted to verify the predictions from the Monte Carlo simulations, and the trends predicted from the model were in good agreement. It was observed that the Monte Carlo simulations underpredicted CV(m) s in comparison to the experiments. The model developed can provide a basis for adjustments in process parameters required during scale-up operations and can be useful in predicting the process changes that are needed to achieve the same CV(m) when a variable is altered.

  2. Modeling Replenishment of Ultrathin Liquid Perfluoropolyether Z Films on Solid Surfaces Using Monte Carlo Simulation

    Directory of Open Access Journals (Sweden)

    M. S. Mayeed

    2014-01-01

    Full Text Available Applying the reptation algorithm to a simplified perfluoropolyether Z off-lattice polymer model an NVT Monte Carlo simulation has been performed. Bulk condition has been simulated first to compare the average radius of gyration with the bulk experimental results. Then the model is tested for its ability to describe dynamics. After this, it is applied to observe the replenishment of nanoscale ultrathin liquid films on solid flat carbon surfaces. The replenishment rate for trenches of different widths (8, 12, and 16 nms for several molecular weights between two films of perfluoropolyether Z from the Monte Carlo simulation is compared to that obtained solving the diffusion equation using the experimental diffusion coefficients of Ma et al. (1999, with room condition in both cases. Replenishment per Monte Carlo cycle seems to be a constant multiple of replenishment per second at least up to 2 nm replenished film thickness of the trenches over the carbon surface. Considerable good agreement has been achieved here between the experimental results and the dynamics of molecules using reptation moves in the ultrathin liquid films on solid surfaces.

  3. Monte carlo simulations of organic photovoltaics.

    Science.gov (United States)

    Groves, Chris; Greenham, Neil C

    2014-01-01

    Monte Carlo simulations are a valuable tool to model the generation, separation, and collection of charges in organic photovoltaics where charges move by hopping in a complex nanostructure and Coulomb interactions between charge carriers are important. We review the Monte Carlo techniques that have been applied to this problem, and describe the results of simulations of the various recombination processes that limit device performance. We show how these processes are influenced by the local physical and energetic structure of the material, providing information that is useful for design of efficient photovoltaic systems.

  4. Monte Carlo simulation based toy model for fission process

    Science.gov (United States)

    Kurniadi, Rizal; Waris, Abdul; Viridi, Sparisoma

    2016-09-01

    Nuclear fission has been modeled notoriously using two approaches method, macroscopic and microscopic. This work will propose another approach, where the nucleus is treated as a toy model. The aim is to see the usefulness of particle distribution in fission yield calculation. Inasmuch nucleus is a toy, then the Fission Toy Model (FTM) does not represent real process in nature completely. The fission event in FTM is represented by one random number. The number is assumed as width of distribution probability of nucleon position in compound nuclei when fission process is started. By adopting the nucleon density approximation, the Gaussian distribution is chosen as particle distribution. This distribution function generates random number that randomizes distance between particles and a central point. The scission process is started by smashing compound nucleus central point into two parts that are left central and right central points. The yield is determined from portion of nuclei distribution which is proportional with portion of mass numbers. By using modified FTM, characteristic of particle distribution in each fission event could be formed before fission process. These characteristics could be used to make prediction about real nucleons interaction in fission process. The results of FTM calculation give information that the γ value seems as energy.

  5. Modeling and Monte Carlo simulation of nucleation and growth of UV/low-temperature-induced nanostructures

    Science.gov (United States)

    Flicstein, Jean; Pata, S.; Chun, L. S. H. K.; Palmier, Jean F.; Courant, J. L.

    1998-05-01

    A model for ultraviolet induced chemical vapor deposition (UV CVD) for a-SiN:H is described. In the simulation of UV CVD process, activate charged centers creation, species incorporation, surface diffusion, and desorption are considered as elementary steps for the photonucleation and photodeposition mechanisms. The process is characterized by two surface sticking coefficients. Surface diffusion of species is modeled with a gaussian distribution. A real time Monte Carlo method is used to determine photonucleation and photodeposition rates in nanostructures. Comparison of experimental versus simulation results for a-SiN:H is shown to predict the morphology temporal evolution under operating conditions down to atomistic resolution.

  6. Experimental Validation of Monte Carlo Simulations Based on a Virtual Source Model for TomoTherapy in a RANDO Phantom.

    Science.gov (United States)

    Yuan, Jiankui; Zheng, Yiran; Wessels, Barry; Lo, Simon S; Ellis, Rodney; Machtay, Mitchell; Yao, Min

    2016-12-01

    A virtual source model for Monte Carlo simulations of helical TomoTherapy has been developed previously by the authors. The purpose of this work is to perform experiments in an anthropomorphic (RANDO) phantom with the same order of complexity as in clinical treatments to validate the virtual source model to be used for quality assurance secondary check on TomoTherapy patient planning dose. Helical TomoTherapy involves complex delivery pattern with irregular beam apertures and couch movement during irradiation. Monte Carlo simulation, as the most accurate dose algorithm, is desirable in radiation dosimetry. Current Monte Carlo simulations for helical TomoTherapy adopt the full Monte Carlo model, which includes detailed modeling of individual machine component, and thus, large phase space files are required at different scoring planes. As an alternative approach, we developed a virtual source model without using the large phase space files for the patient dose calculations previously. In this work, we apply the simulation system to recompute the patient doses, which were generated by the treatment planning system in an anthropomorphic phantom to mimic the real patient treatments. We performed thermoluminescence dosimeter point dose and film measurements to compare with Monte Carlo results. Thermoluminescence dosimeter measurements show that the relative difference in both Monte Carlo and treatment planning system is within 3%, with the largest difference less than 5% for both the test plans. The film measurements demonstrated 85.7% and 98.4% passing rate using the 3 mm/3% acceptance criterion for the head and neck and lung cases, respectively. Over 95% passing rate is achieved if 4 mm/4% criterion is applied. For the dose-volume histograms, very good agreement is obtained between the Monte Carlo and treatment planning system method for both cases. The experimental results demonstrate that the virtual source model Monte Carlo system can be a viable option for the

  7. Testing Lorentz Invariance Emergence in the Ising Model using Monte Carlo simulations

    CERN Document Server

    Dias Astros, Maria Isabel

    2017-01-01

    In the context of the Lorentz invariance as an emergent phenomenon at low energy scales to study quantum gravity a system composed by two 3D interacting Ising models (one with an anisotropy in one direction) was proposed. Two Monte Carlo simulations were run: one for the 2D Ising model and one for the target model. In both cases the observables (energy, magnetization, heat capacity and magnetic susceptibility) were computed for different lattice sizes and a Binder cumulant introduced in order to estimate the critical temperature of the systems. Moreover, the correlation function was calculated for the 2D Ising model.

  8. Monte Carlo simulation of Prussian blue analogs described by Heisenberg ternary alloy model

    Science.gov (United States)

    Yüksel, Yusuf

    2015-11-01

    Within the framework of Monte Carlo simulation technique, we simulate magnetic behavior of Prussian blue analogs based on Heisenberg ternary alloy model. We present phase diagrams in various parameter spaces, and we compare some of our results with those based on Ising counterparts. We clarify the variations of transition temperature and compensation phenomenon with mixing ratio of magnetic ions, exchange interactions, and exchange anisotropy in the present ferro-ferrimagnetic Heisenberg system. According to our results, thermal variation of the total magnetization curves may exhibit N, L, P, Q, R type behaviors based on the Néel classification scheme.

  9. Simulation of low Schottky barrier MOSFETs using an improved Multi-subband Monte Carlo model

    Science.gov (United States)

    Gudmundsson, Valur; Palestri, Pierpaolo; Hellström, Per-Erik; Selmi, Luca; Östling, Mikael

    2013-01-01

    We present a simple and efficient approach to implement Schottky barrier contacts in a Multi-subband Monte Carlo simulator by using the subband smoothening technique to mimic tunneling at the Schottky junction. In the absence of scattering, simulation results for Schottky barrier MOSFETs are in agreement with ballistic Non-Equilibrium Green's Functions calculations. We then include the most relevant scattering mechanisms, and apply the model to the study of double gate Schottky barrier MOSFETs representative of the ITRS 2015 high performance device. Results show that a Schottky barrier height of less than approximately 0.15 eV is required to outperform the doped source/drain structure.

  10. Chemical Potential of Benzene Fluid from Monte Carlo Simulation with Anisotropic United Atom Model

    Directory of Open Access Journals (Sweden)

    Mahfuzh Huda

    2013-07-01

    Full Text Available The profile of chemical potential of benzene fluid has been investigated using Anisotropic United Atom (AUA model. A Monte Carlo simulation in canonical ensemble was done to obtain the isotherm of benzene fluid, from which the excess part of chemical potential was calculated. A surge of potential energy is observed during the simulation at high temperature which is related to the gas-liquid phase transition. The isotherm profile indicates the tendency of benzene to condensate due to the strong attractive interaction. The results show that the chemical potential of benzene rapidly deviates from its ideal gas counterpart even at low density.

  11. A virtual source method for Monte Carlo simulation of Gamma Knife Model C

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Tae Hoon; Kim, Yong Kyun [Hanyang University, Seoul (Korea, Republic of); Chung, Hyun Tai [Seoul National University College of Medicine, Seoul (Korea, Republic of)

    2016-05-15

    The Monte Carlo simulation method has been used for dosimetry of radiation treatment. Monte Carlo simulation is the method that determines paths and dosimetry of particles using random number. Recently, owing to the ability of fast processing of the computers, it is possible to treat a patient more precisely. However, it is necessary to increase the simulation time to improve the efficiency of accuracy uncertainty. When generating the particles from the cobalt source in a simulation, there are many particles cut off. So it takes time to simulate more accurately. For the efficiency, we generated the virtual source that has the phase space distribution which acquired a single gamma knife channel. We performed the simulation using the virtual sources on the 201 channel and compared the measurement with the simulation using virtual sources and real sources. A virtual source file was generated to reduce the simulation time of a Gamma Knife Model C. Simulations with a virtual source executed about 50 times faster than the original source code and there was no statistically significant difference in simulated results.

  12. Open-source direct simulation Monte Carlo chemistry modeling for hypersonic flows

    OpenAIRE

    Scanlon, Thomas J.; White, Craig; Borg, Matthew K.; Palharini, Rodrigo C.; Farbar, Erin; Boyd, Iain D.; Reese, Jason M.; Brown, Richard E

    2015-01-01

    An open source implementation of chemistry modelling for the direct simulationMonte Carlo (DSMC) method is presented. Following the recent work of Bird [1] an approach known as the quantum kinetic (Q-K) method has been adopted to describe chemical reactions in a 5-species air model using DSMC procedures based on microscopic gas information. The Q-K technique has been implemented within the framework of the dsmcFoam code, a derivative of the open source CFD code OpenFOAM. Results for vibration...

  13. Hierarchical Acceleration of Multilevel Monte Carlo Methods for Computationally Expensive Simulations in Reservoir Modeling

    Science.gov (United States)

    Zhang, G.; Lu, D.; Webster, C.

    2014-12-01

    The rational management of oil and gas reservoir requires an understanding of its response to existing and planned schemes of exploitation and operation. Such understanding requires analyzing and quantifying the influence of the subsurface uncertainties on predictions of oil and gas production. As the subsurface properties are typically heterogeneous causing a large number of model parameters, the dimension independent Monte Carlo (MC) method is usually used for uncertainty quantification (UQ). Recently, multilevel Monte Carlo (MLMC) methods were proposed, as a variance reduction technique, in order to improve computational efficiency of MC methods in UQ. In this effort, we propose a new acceleration approach for MLMC method to further reduce the total computational cost by exploiting model hierarchies. Specifically, for each model simulation on a new added level of MLMC, we take advantage of the approximation of the model outputs constructed based on simulations on previous levels to provide better initial states of new simulations, which will help improve efficiency by, e.g. reducing the number of iterations in linear system solving or the number of needed time-steps. This is achieved by using mesh-free interpolation methods, such as Shepard interpolation and radial basis approximation. Our approach is applied to a highly heterogeneous reservoir model from the tenth SPE project. The results indicate that the accelerated MLMC can achieve the same accuracy as standard MLMC with a significantly reduced cost.

  14. Monte Carlo simulation as a tool to predict blasting fragmentation based on the Kuz Ram model

    Science.gov (United States)

    Morin, Mario A.; Ficarazzo, Francesco

    2006-04-01

    Rock fragmentation is considered the most important aspect of production blasting because of its direct effects on the costs of drilling and blasting and on the economics of the subsequent operations of loading, hauling and crushing. Over the past three decades, significant progress has been made in the development of new technologies for blasting applications. These technologies include increasingly sophisticated computer models for blast design and blast performance prediction. Rock fragmentation depends on many variables such as rock mass properties, site geology, in situ fracturing and blasting parameters and as such has no complete theoretical solution for its prediction. However, empirical models for the estimation of size distribution of rock fragments have been developed. In this study, a blast fragmentation Monte Carlo-based simulator, based on the Kuz-Ram fragmentation model, has been developed to predict the entire fragmentation size distribution, taking into account intact and joints rock properties, the type and properties of explosives and the drilling pattern. Results produced by this simulator were quite favorable when compared with real fragmentation data obtained from a blast quarry. It is anticipated that the use of Monte Carlo simulation will increase our understanding of the effects of rock mass and explosive properties on the rock fragmentation by blasting, as well as increase our confidence in these empirical models. This understanding will translate into improvements in blasting operations, its corresponding costs and the overall economics of open pit mines and rock quarries.

  15. Fission yield calculation using toy model based on Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Jubaidah, E-mail: jubaidah@student.itb.ac.id [Nuclear Physics and Biophysics Division, Department of Physics, Bandung Institute of Technology. Jl. Ganesa No. 10 Bandung – West Java, Indonesia 40132 (Indonesia); Physics Department, Faculty of Mathematics and Natural Science – State University of Medan. Jl. Willem Iskandar Pasar V Medan Estate – North Sumatera, Indonesia 20221 (Indonesia); Kurniadi, Rizal, E-mail: rijalk@fi.itb.ac.id [Nuclear Physics and Biophysics Division, Department of Physics, Bandung Institute of Technology. Jl. Ganesa No. 10 Bandung – West Java, Indonesia 40132 (Indonesia)

    2015-09-30

    Toy model is a new approximation in predicting fission yield distribution. Toy model assumes nucleus as an elastic toy consist of marbles. The number of marbles represents the number of nucleons, A. This toy nucleus is able to imitate the real nucleus properties. In this research, the toy nucleons are only influenced by central force. A heavy toy nucleus induced by a toy nucleon will be split into two fragments. These two fission fragments are called fission yield. In this research, energy entanglement is neglected. Fission process in toy model is illustrated by two Gaussian curves intersecting each other. There are five Gaussian parameters used in this research. They are scission point of the two curves (R{sub c}), mean of left curve (μ{sub L}) and mean of right curve (μ{sub R}), deviation of left curve (σ{sub L}) and deviation of right curve (σ{sub R}). The fission yields distribution is analyses based on Monte Carlo simulation. The result shows that variation in σ or µ can significanly move the average frequency of asymmetry fission yields. This also varies the range of fission yields distribution probability. In addition, variation in iteration coefficient only change the frequency of fission yields. Monte Carlo simulation for fission yield calculation using toy model successfully indicates the same tendency with experiment results, where average of light fission yield is in the range of 90

  16. Monte Carlo simulations of the HP model (the "Ising model" of protein folding)

    Science.gov (United States)

    Li, Ying Wai; Wüst, Thomas; Landau, David P.

    2011-09-01

    Using Wang-Landau sampling with suitable Monte Carlo trial moves (pull moves and bond-rebridging moves combined) we have determined the density of states and thermodynamic properties for a short sequence of the HP protein model. For free chains these proteins are known to first undergo a collapse "transition" to a globule state followed by a second "transition" into a native state. When placed in the proximity of an attractive surface, there is a competition between surface adsorption and folding that leads to an intriguing sequence of "transitions". These transitions depend upon the relative interaction strengths and are largely inaccessible to "standard" Monte Carlo methods.

  17. Monte Carlo Simulation for Particle Detectors

    CERN Document Server

    Pia, Maria Grazia

    2012-01-01

    Monte Carlo simulation is an essential component of experimental particle physics in all the phases of its life-cycle: the investigation of the physics reach of detector concepts, the design of facilities and detectors, the development and optimization of data reconstruction software, the data analysis for the production of physics results. This note briefly outlines some research topics related to Monte Carlo simulation, that are relevant to future experimental perspectives in particle physics. The focus is on physics aspects: conceptual progress beyond current particle transport schemes, the incorporation of materials science knowledge relevant to novel detection technologies, functionality to model radiation damage, the capability for multi-scale simulation, quantitative validation and uncertainty quantification to determine the predictive power of simulation. The R&D on simulation for future detectors would profit from cooperation within various components of the particle physics community, and synerg...

  18. Evaluation of angular scattering models for electron-neutral collisions in Monte Carlo simulations

    Science.gov (United States)

    Janssen, J. F. J.; Pitchford, L. C.; Hagelaar, G. J. M.; van Dijk, J.

    2016-10-01

    In Monte Carlo simulations of electron transport through a neutral background gas, simplifying assumptions related to the shape of the angular distribution of electron-neutral scattering cross sections are usually made. This is mainly because full sets of differential scattering cross sections are rarely available. In this work simple models for angular scattering are compared to results from the recent quantum calculations of Zatsarinny and Bartschat for differential scattering cross sections (DCS’s) from zero to 200 eV in argon. These simple models represent in various ways an approach to forward scattering with increasing electron energy. The simple models are then used in Monte Carlo simulations of range, straggling, and backscatter of electrons emitted from a surface into a volume filled with a neutral gas. It is shown that the assumptions of isotropic elastic scattering and of forward scattering for the inelastic collision process yield results within a few percent of those calculated using the DCS’s of Zatsarinny and Bartschat. The quantities which were held constant in these comparisons are the elastic momentum transfer and total inelastic cross sections.

  19. Full modelling of the MOSAIC animal PET system based on the GATE Monte Carlo simulation code

    Science.gov (United States)

    Merheb, C.; Petegnief, Y.; Talbot, J. N.

    2007-02-01

    Positron emission tomography (PET) systems dedicated to animal imaging are now widely used for biological studies. The scanner performance strongly depends on the design and the characteristics of the system. Many parameters must be optimized like the dimensions and type of crystals, geometry and field-of-view (FOV), sampling, electronics, lightguide, shielding, etc. Monte Carlo modelling is a powerful tool to study the effect of each of these parameters on the basis of realistic simulated data. Performance assessment in terms of spatial resolution, count rates, scatter fraction and sensitivity is an important prerequisite before the model can be used instead of real data for a reliable description of the system response function or for optimization of reconstruction algorithms. The aim of this study is to model the performance of the Philips Mosaic™ animal PET system using a comprehensive PET simulation code in order to understand and describe the origin of important factors that influence image quality. We use GATE, a Monte Carlo simulation toolkit for a realistic description of the ring PET model, the detectors, shielding, cap, electronic processing and dead times. We incorporate new features to adjust signal processing to the Anger logic underlying the Mosaic™ system. Special attention was paid to dead time and energy spectra descriptions. Sorting of simulated events in a list mode format similar to the system outputs was developed to compare experimental and simulated sensitivity and scatter fractions for different energy thresholds using various models of phantoms describing rat and mouse geometries. Count rates were compared for both cylindrical homogeneous phantoms. Simulated spatial resolution was fitted to experimental data for 18F point sources at different locations within the FOV with an analytical blurring function for electronic processing effects. Simulated and measured sensitivities differed by less than 3%, while scatter fractions agreed

  20. Optical model for port-wine stain skin and its Monte Carlo simulation

    Science.gov (United States)

    Xu, Lanqing; Xiao, Zhengying; Chen, Rong; Wang, Ying

    2008-12-01

    Laser irradiation is the most acceptable therapy for PWS patient at present time. Its efficacy is highly dependent on the energy deposition rules in skin. To achieve optimal PWS treatment parameters a better understanding of light propagation in PWS skin is indispensable. Traditional Monte Carlo simulations using simple geometries such as planar layer tissue model can not provide energy deposition in the skin with enlarged blood vessels. In this paper the structure of normal skin and the pathological character of PWS skin was analyzed in detail and the true structure were simplified into a hybrid layered mathematical model to character two most important aspects of PWS skin: layered structure and overabundant dermal vessels. The basic laser-tissue interaction mechanisms in skin were investigated and the optical parameters of PWS skin tissue at the therapeutic wavelength. Monte Carlo (MC) based techniques were choused to calculate the energy deposition in the skin. Results can be used in choosing optical dosage. Further simulations can be used to predict optimal laser parameters to achieve high-efficacy laser treatment of PWS.

  1. QUANTUM MONTE-CARLO SIMULATIONS - ALGORITHMS, LIMITATIONS AND APPLICATIONS

    NARCIS (Netherlands)

    DERAEDT, H

    1992-01-01

    A survey is given of Quantum Monte Carlo methods currently used to simulate quantum lattice models. The formalisms employed to construct the simulation algorithms are sketched. The origin of fundamental (minus sign) problems which limit the applicability of the Quantum Monte Carlo approach is shown

  2. Quantum Monte Carlo Simulations : Algorithms, Limitations and Applications

    NARCIS (Netherlands)

    Raedt, H. De

    1992-01-01

    A survey is given of Quantum Monte Carlo methods currently used to simulate quantum lattice models. The formalisms employed to construct the simulation algorithms are sketched. The origin of fundamental (minus sign) problems which limit the applicability of the Quantum Monte Carlo approach is shown

  3. A Monte Carlo simulation model for stationary non-Gaussian processes

    DEFF Research Database (Denmark)

    Grigoriu, M.; Ditlevsen, Ove Dalager; Arwade, S. R.

    2003-01-01

    includes translation processes and is useful for both Monte Carlo simulation and analytical studies. As for translation processes, the mixture of translation processes can have a wide range of marginal distributions and correlation functions. Moreover, these processes can match a broader range of second...... athe proposed Monte Carlo algorithm and compare features of translation processes and mixture of translation processes. Keywords: Monte Carlo simulation, non-Gaussian processes, sampling theorem, stochastic processes, translation processes......A class of stationary non-Gaussian processes, referred to as the class of mixtures of translation processes, is defined by their finite dimensional distributions consisting of mixtures of finite dimensional distributions of translation processes. The class of mixtures of translation processes...

  4. Monte Carlo simulations of a supersymmetric matrix model of dynamical compactification in non perturbative string theory

    CERN Document Server

    Anagnostopoulos, Konstantinos N; Nishimura, Jun

    2012-01-01

    The IKKT or IIB matrix model has been postulated to be a non perturbative definition of superstring theory. It has the attractive feature that spacetime is dynamically generated, which makes possible the scenario of dynamical compactification of extra dimensions, which in the Euclidean model manifests by spontaneously breaking the SO(10) rotational invariance (SSB). In this work we study using Monte Carlo simulations the 6 dimensional version of the Euclidean IIB matrix model. Simulations are found to be plagued by a strong complex action problem and the factorization method is used for effective sampling and computing expectation values of the extent of spacetime in various dimensions. Our results are consistent with calculations using the Gaussian Expansion method which predict SSB to SO(3) symmetric vacua, a finite universal extent of the compactified dimensions and finite spacetime volume.

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

    Science.gov (United States)

    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.

  6. Hybrid Monte-Carlo simulation of interacting tight-binding model of graphene

    CERN Document Server

    Smith, Dominik

    2013-01-01

    In this work, results are presented of Hybrid-Monte-Carlo simulations of the tight-binding Hamiltonian of graphene, coupled to an instantaneous long-range two-body potential which is modeled by a Hubbard-Stratonovich auxiliary field. We present an investigation of the spontaneous breaking of the sublattice symmetry, which corresponds to a phase transition from a conducting to an insulating phase and which occurs when the effective fine-structure constant $\\alpha$ of the system crosses above a certain threshold $\\alpha_C$. Qualitative comparisons to earlier works on the subject (which used larger system sizes and higher statistics) are made and it is established that $\\alpha_C$ is of a plausible magnitude in our simulations. Also, we discuss differences between simulations using compact and non-compact variants of the Hubbard field and present a quantitative comparison of distinct discretization schemes of the Euclidean time-like dimension in the Fermion operator.

  7. Iterative optimisation of Monte Carlo detector models using measurements and simulations

    Energy Technology Data Exchange (ETDEWEB)

    Marzocchi, O., E-mail: olaf@marzocchi.net [European Patent Office, Rijswijk (Netherlands); Leone, D., E-mail: debora.leone@kit.edu [Institute for Nuclear Waste Disposal, Karlsruhe Institute of Technology, Karlsruhe (Germany)

    2015-04-11

    This work proposes a new technique to optimise the Monte Carlo models of radiation detectors, offering the advantage of a significantly lower user effort and therefore an improved work efficiency compared to the prior techniques. The method consists of four steps, two of which are iterative and suitable for automation using scripting languages. The four steps consist in the acquisition in the laboratory of measurement data to be used as reference; the modification of a previously available detector model; the simulation of a tentative model of the detector to obtain the coefficients of a set of linear equations; the solution of the system of equations and the update of the detector model. Steps three and four can be repeated for more accurate results. This method avoids the “try and fail” approach typical of the prior techniques.

  8. Modelling of scintillator based flat-panel detectors with Monte-Carlo simulations

    Science.gov (United States)

    Reims, N.; Sukowski, F.; Uhlmann, N.

    2011-01-01

    Scintillator based flat panel detectors are state of the art in the field of industrial X-ray imaging applications. Choosing the proper system and setup parameters for the vast range of different applications can be a time consuming task, especially when developing new detector systems. Since the system behaviour cannot always be foreseen easily, Monte-Carlo (MC) simulations are keys to gain further knowledge of system components and their behaviour for different imaging conditions. In this work we used two Monte-Carlo based models to examine an indirect converting flat panel detector, specifically the Hamamatsu C9312SK. We focused on the signal generation in the scintillation layer and its influence on the spatial resolution of the whole system. The models differ significantly in their level of complexity. The first model gives a global description of the detector based on different parameters characterizing the spatial resolution. With relatively small effort a simulation model can be developed which equates the real detector regarding signal transfer. The second model allows a more detailed insight of the system. It is based on the well established cascade theory, i.e. describing the detector as a cascade of elemental gain and scattering stages, which represent the built in components and their signal transfer behaviour. In comparison to the first model the influence of single components especially the important light spread behaviour in the scintillator can be analysed in a more differentiated way. Although the implementation of the second model is more time consuming both models have in common that a relatively small amount of system manufacturer parameters are needed. The results of both models were in good agreement with the measured parameters of the real system.

  9. A stochastic model updating strategy-based improved response surface model and advanced Monte Carlo simulation

    Science.gov (United States)

    Zhai, Xue; Fei, Cheng-Wei; Choy, Yat-Sze; Wang, Jian-Jun

    2017-01-01

    To improve the accuracy and efficiency of computation model for complex structures, the stochastic model updating (SMU) strategy was proposed by combining the improved response surface model (IRSM) and the advanced Monte Carlo (MC) method based on experimental static test, prior information and uncertainties. Firstly, the IRSM and its mathematical model were developed with the emphasis on moving least-square method, and the advanced MC simulation method is studied based on Latin hypercube sampling method as well. And then the SMU procedure was presented with experimental static test for complex structure. The SMUs of simply-supported beam and aeroengine stator system (casings) were implemented to validate the proposed IRSM and advanced MC simulation method. The results show that (1) the SMU strategy hold high computational precision and efficiency for the SMUs of complex structural system; (2) the IRSM is demonstrated to be an effective model due to its SMU time is far less than that of traditional response surface method, which is promising to improve the computational speed and accuracy of SMU; (3) the advanced MC method observably decrease the samples from finite element simulations and the elapsed time of SMU. The efforts of this paper provide a promising SMU strategy for complex structure and enrich the theory of model updating.

  10. FPGA Hardware Acceleration of Monte Carlo Simulations for the Ising Model

    CERN Document Server

    Ortega-Zamorano, Francisco; Cannas, Sergio A; Jerez, José M; Franco, Leonardo

    2016-01-01

    A two-dimensional Ising model with nearest-neighbors ferromagnetic interactions is implemented in a Field Programmable Gate Array (FPGA) board.Extensive Monte Carlo simulations were carried out using an efficient hardware representation of individual spins and a combined global-local LFSR random number generator. Consistent results regarding the descriptive properties of magnetic systems, like energy, magnetization and susceptibility are obtained while a speed-up factor of approximately 6 times is achieved in comparison to previous FPGA-based published works and almost $10^4$ times in comparison to a standard CPU simulation. A detailed description of the logic design used is given together with a careful analysis of the quality of the random number generator used. The obtained results confirm the potential of FPGAs for analyzing the statistical mechanics of magnetic systems.

  11. A Thermodynamic Model for Square-well Chain Fluid: Theory and Monte Carlo Simulation

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A thermodynamic model for the freely jointed square-well chain fluids was developed based on the thermodynamic perturbation theory of Barker-Henderson, Zhang and Wertheim. In this derivation Zhang's expressions for square-well monomers improved from Barker-Henderson compressibility approximation were adopted as the reference fluid, and Wertheim's polymerization method was used to obtain the free energy term due to the bond connectivity. An analytic expression for the Helmholtz free energy of the square-well chain fluids was obtained. The expression without adjustable parameters leads to the thermodynamic consistent predictions of the compressibility factors, residual internal energy and constant-volume heat capacity for dimer,4-mer, 8-mer and 16-mer square-well fluids. The results are in good agreement with the Monte Carlo simulation. To obtain the MC data of residual internal energy and the constant-volume heat capacity needed, NVT MC simulations were performed for these square-well chain fluids.

  12. Dynamic Value at Risk: A Comparative Study Between Heteroscedastic Models and Monte Carlo Simulation

    Directory of Open Access Journals (Sweden)

    José Lamartine Távora Junior

    2006-12-01

    Full Text Available The objective of this paper was to analyze the risk management of a portfolio composed by Petrobras PN, Telemar PN and Vale do Rio Doce PNA stocks. It was verified if the modeling of Value-at-Risk (VaR through the place Monte Carlo simulation with volatility of GARCH family is supported by hypothesis of efficient market. The results have shown that the statistic evaluation in inferior to dynamics, evidencing that the dynamic analysis supplies support to the hypothesis of efficient market of the Brazilian share holding market, in opposition of some empirical evidences. Also, it was verified that the GARCH models of volatility is enough to accommodate the variations of the shareholding Brazilian market, since the model is capable to accommodate the great dynamic of the Brazilian market.

  13. Hidden zero-temperature bicritical point in the two-dimensional anisotropic Heisenberg model: Monte Carlo simulations and proper finite-size scaling

    OpenAIRE

    Zhou, Chenggang; Landau, D. P.; Schulthess, Thomas C.

    2006-01-01

    By considering the appropriate finite-size effect, we explain the connection between Monte Carlo simulations of two-dimensional anisotropic Heisenberg antiferromagnet in a field and the early renormalization group calculation for the bicritical point in $2+\\epsilon$ dimensions. We found that the long length scale physics of the Monte Carlo simulations is indeed captured by the anisotropic nonlinear $\\sigma$ model. Our Monte Carlo data and analysis confirm that the bicritical point in two dime...

  14. Business Scenario Evaluation Method Using Monte Carlo Simulation on Qualitative and Quantitative Hybrid Model

    Science.gov (United States)

    Samejima, Masaki; Akiyoshi, Masanori; Mitsukuni, Koshichiro; Komoda, Norihisa

    We propose a business scenario evaluation method using qualitative and quantitative hybrid model. In order to evaluate business factors with qualitative causal relations, we introduce statistical values based on propagation and combination of effects of business factors by Monte Carlo simulation. In propagating an effect, we divide a range of each factor by landmarks and decide an effect to a destination node based on the divided ranges. In combining effects, we decide an effect of each arc using contribution degree and sum all effects. Through applied results to practical models, it is confirmed that there are no differences between results obtained by quantitative relations and results obtained by the proposed method at the risk rate of 5%.

  15. Development of numerical models for Monte Carlo simulations of Th-Pb fuel assembly

    Directory of Open Access Journals (Sweden)

    Oettingen Mikołaj

    2017-01-01

    Full Text Available The thorium-uranium fuel cycle is a promising alternative against uranium-plutonium fuel cycle, but it demands many advanced research before starting its industrial application in commercial nuclear reactors. The paper presents the development of the thorium-lead (Th-Pb fuel assembly numerical models for the integral irradiation experiments. The Th-Pb assembly consists of a hexagonal array of ThO2 fuel rods and metallic Pb rods. The design of the assembly allows different combinations of rods for various types of irradiations and experimental measurements. The numerical model of the Th-Pb assembly was designed for the numerical simulations with the continuous energy Monte Carlo Burnup code (MCB implemented on the supercomputer Prometheus of the Academic Computer Centre Cyfronet AGH.

  16. Lattice gas models and kinetic Monte Carlo simulations of epitaxial growth

    NARCIS (Netherlands)

    Biehl, Michael; Voigt, A

    2005-01-01

    A brief introduction is given to Kinetic Monte Carlo (KMC) simulations of epitaxial crystal growth. Molecular Beam Epitaxy (MBE) serves as the prototype example for growth far from equilibrium. However, many of the aspects discussed here would carry over to other techniques as well. A variety of app

  17. Lattice gas models and kinetic Monte Carlo simulations of epitaxial growth

    NARCIS (Netherlands)

    Biehl, Michael; Voigt, A

    2005-01-01

    A brief introduction is given to Kinetic Monte Carlo (KMC) simulations of epitaxial crystal growth. Molecular Beam Epitaxy (MBE) serves as the prototype example for growth far from equilibrium. However, many of the aspects discussed here would carry over to other techniques as well. A variety of app

  18. Monte carlo simulation for soot dynamics

    KAUST Repository

    Zhou, Kun

    2012-01-01

    A new Monte Carlo method termed Comb-like frame Monte Carlo is developed to simulate the soot dynamics. Detailed stochastic error analysis is provided. Comb-like frame Monte Carlo is coupled with the gas phase solver Chemkin II to simulate soot formation in a 1-D premixed burner stabilized flame. The simulated soot number density, volume fraction, and particle size distribution all agree well with the measurement available in literature. The origin of the bimodal distribution of particle size distribution is revealed with quantitative proof.

  19. Lattice gauge theories and Monte Carlo simulations

    CERN Document Server

    Rebbi, Claudio

    1983-01-01

    This volume is the most up-to-date review on Lattice Gauge Theories and Monte Carlo Simulations. It consists of two parts. Part one is an introductory lecture on the lattice gauge theories in general, Monte Carlo techniques and on the results to date. Part two consists of important original papers in this field. These selected reprints involve the following: Lattice Gauge Theories, General Formalism and Expansion Techniques, Monte Carlo Simulations. Phase Structures, Observables in Pure Gauge Theories, Systems with Bosonic Matter Fields, Simulation of Systems with Fermions.

  20. Recommended direct simulation Monte Carlo collision model parameters for modeling ionized air transport processes

    Energy Technology Data Exchange (ETDEWEB)

    Swaminathan-Gopalan, Krishnan; Stephani, Kelly A., E-mail: ksteph@illinois.edu [Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2016-02-15

    A systematic approach for calibrating the direct simulation Monte Carlo (DSMC) collision model parameters to achieve consistency in the transport processes is presented. The DSMC collision cross section model parameters are calibrated for high temperature atmospheric conditions by matching the collision integrals from DSMC against ab initio based collision integrals that are currently employed in the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) and Data Parallel Line Relaxation (DPLR) high temperature computational fluid dynamics solvers. The DSMC parameter values are computed for the widely used Variable Hard Sphere (VHS) and the Variable Soft Sphere (VSS) models using the collision-specific pairing approach. The recommended best-fit VHS/VSS parameter values are provided over a temperature range of 1000-20 000 K for a thirteen-species ionized air mixture. Use of the VSS model is necessary to achieve consistency in transport processes of ionized gases. The agreement of the VSS model transport properties with the transport properties as determined by the ab initio collision integral fits was found to be within 6% in the entire temperature range, regardless of the composition of the mixture. The recommended model parameter values can be readily applied to any gas mixture involving binary collisional interactions between the chemical species presented for the specified temperature range.

  1. Recommended direct simulation Monte Carlo collision model parameters for modeling ionized air transport processes

    Science.gov (United States)

    Swaminathan-Gopalan, Krishnan; Stephani, Kelly A.

    2016-02-01

    A systematic approach for calibrating the direct simulation Monte Carlo (DSMC) collision model parameters to achieve consistency in the transport processes is presented. The DSMC collision cross section model parameters are calibrated for high temperature atmospheric conditions by matching the collision integrals from DSMC against ab initio based collision integrals that are currently employed in the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) and Data Parallel Line Relaxation (DPLR) high temperature computational fluid dynamics solvers. The DSMC parameter values are computed for the widely used Variable Hard Sphere (VHS) and the Variable Soft Sphere (VSS) models using the collision-specific pairing approach. The recommended best-fit VHS/VSS parameter values are provided over a temperature range of 1000-20 000 K for a thirteen-species ionized air mixture. Use of the VSS model is necessary to achieve consistency in transport processes of ionized gases. The agreement of the VSS model transport properties with the transport properties as determined by the ab initio collision integral fits was found to be within 6% in the entire temperature range, regardless of the composition of the mixture. The recommended model parameter values can be readily applied to any gas mixture involving binary collisional interactions between the chemical species presented for the specified temperature range.

  2. Development of a randomized 3D cell model for Monte Carlo microdosimetry simulations

    Energy Technology Data Exchange (ETDEWEB)

    Douglass, Michael; Bezak, Eva; Penfold, Scott [School of Chemistry and Physics, University of Adelaide, North Terrace, Adelaide 5005, South Australia (Australia) and Department of Medical Physics, Royal Adelaide Hospital, North Terrace, Adelaide 5000, South Australia (Australia)

    2012-06-15

    Purpose: The objective of the current work was to develop an algorithm for growing a macroscopic tumor volume from individual randomized quasi-realistic cells. The major physical and chemical components of the cell need to be modeled. It is intended to import the tumor volume into GEANT4 (and potentially other Monte Carlo packages) to simulate ionization events within the cell regions. Methods: A MATLAB Copyright-Sign code was developed to produce a tumor coordinate system consisting of individual ellipsoidal cells randomized in their spatial coordinates, sizes, and rotations. An eigenvalue method using a mathematical equation to represent individual cells was used to detect overlapping cells. GEANT4 code was then developed to import the coordinate system into GEANT4 and populate it with individual cells of varying sizes and composed of the membrane, cytoplasm, reticulum, nucleus, and nucleolus. Each region is composed of chemically realistic materials. Results: The in-house developed MATLAB Copyright-Sign code was able to grow semi-realistic cell distributions ({approx}2 Multiplication-Sign 10{sup 8} cells in 1 cm{sup 3}) in under 36 h. The cell distribution can be used in any number of Monte Carlo particle tracking toolkits including GEANT4, which has been demonstrated in this work. Conclusions: Using the cell distribution and GEANT4, the authors were able to simulate ionization events in the individual cell components resulting from 80 keV gamma radiation (the code is applicable to other particles and a wide range of energies). This virtual microdosimetry tool will allow for a more complete picture of cell damage to be developed.

  3. Water leaching of borosilicate glasses: experiments, modeling and Monte Carlo simulations; Alteration par l'eau des verres borosilicates: experiences, modelisation et simulations Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Ledieu, A

    2004-10-15

    This work is concerned with the corrosion of borosilicate glasses with variable oxide contents. The originality of this study is the complementary use of experiments and numerical simulations. This study is expected to contribute to a better understanding of the corrosion of nuclear waste confinement glasses. First, the corrosion of glasses containing only silicon, boron and sodium oxides has been studied. The kinetics of leaching show that the rate of leaching and the final degree of corrosion sharply depend on the boron content through a percolation mechanism. For some glass contents and some conditions of leaching, the layer which appears at the glass surface stops the release of soluble species (boron and sodium). This altered layer (also called the gel layer) has been characterized with nuclear magnetic resonance (NMR) and small angle X-ray scattering (SAXS) techniques. Second, additional elements have been included in the glass composition. It appears that calcium, zirconium or aluminum oxides strongly modify the final degree of corrosion so that the percolation properties of the boron sub-network is no more a sufficient explanation to account for the behavior of these glasses. Meanwhile, we have developed a theoretical model, based on the dissolution and the reprecipitation of the silicon. Kinetic Monte Carlo simulations have been used in order to test several concepts such as the boron percolation, the local reactivity of weakly soluble elements and the restructuring of the gel layer. This model has been fully validated by comparison with the results on the three oxide glasses. Then, it has been used as a comprehensive tool to investigate the paradoxical behavior of the aluminum and zirconium glasses: although these elements slow down the corrosion kinetics, they lead to a deeper final degree of corrosion. The main contribution of this work is that the final degree of corrosion of borosilicate glasses results from the competition of two opposite mechanisms

  4. Aqueous corrosion of borosilicate glasses: experiments, modeling and Monte-Carlo simulations; Alteration par l'eau des verres borosilicates: experiences, modelisation et simulations Monte-Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Ledieu, A

    2004-10-01

    This work is concerned with the corrosion of borosilicate glasses with variable oxide contents. The originality of this study is the complementary use of experiments and numerical simulations. This study is expected to contribute to a better understanding of the corrosion of nuclear waste confinement glasses. First, the corrosion of glasses containing only silicon, boron and sodium oxides has been studied. The kinetics of leaching show that the rate of leaching and the final degree of corrosion sharply depend on the boron content through a percolation mechanism. For some glass contents and some conditions of leaching, the layer which appears at the glass surface stops the release of soluble species (boron and sodium). This altered layer (also called the gel layer) has been characterized with nuclear magnetic resonance (NMR) and small angle X-ray scattering (SAXS) techniques. Second, additional elements have been included in the glass composition. It appears that calcium, zirconium or aluminum oxides strongly modify the final degree of corrosion so that the percolation properties of the boron sub-network is no more a sufficient explanation to account for the behavior of these glasses. Meanwhile, we have developed a theoretical model, based on the dissolution and the reprecipitation of the silicon. Kinetic Monte Carlo simulations have been used in order to test several concepts such as the boron percolation, the local reactivity of weakly soluble elements and the restructuring of the gel layer. This model has been fully validated by comparison with the results on the three oxide glasses. Then, it has been used as a comprehensive tool to investigate the paradoxical behavior of the aluminum and zirconium glasses: although these elements slow down the corrosion kinetics, they lead to a deeper final degree of corrosion. The main contribution of this work is that the final degree of corrosion of borosilicate glasses results from the competition of two opposite mechanisms

  5. Study of Monte Carlo Simulation Method for Methane Phase Diagram Prediction using Two Different Potential Models

    KAUST Repository

    Kadoura, Ahmad

    2011-06-06

    Lennard‐Jones (L‐J) and Buckingham exponential‐6 (exp‐6) potential models were used to produce isotherms for methane at temperatures below and above critical one. Molecular simulation approach, particularly Monte Carlo simulations, were employed to create these isotherms working with both canonical and Gibbs ensembles. Experiments in canonical ensemble with each model were conducted to estimate pressures at a range of temperatures above methane critical temperature. Results were collected and compared to experimental data existing in literature; both models showed an elegant agreement with the experimental data. In parallel, experiments below critical temperature were run in Gibbs ensemble using L‐J model only. Upon comparing results with experimental ones, a good fit was obtained with small deviations. The work was further developed by adding some statistical studies in order to achieve better understanding and interpretation to the estimated quantities by the simulation. Methane phase diagrams were successfully reproduced by an efficient molecular simulation technique with different potential models. This relatively simple demonstration shows how powerful molecular simulation methods could be, hence further applications on more complicated systems are considered. Prediction of phase behavior of elemental sulfur in sour natural gases has been an interesting and challenging field in oil and gas industry. Determination of elemental sulfur solubility conditions helps avoiding all kinds of problems caused by its dissolution in gas production and transportation processes. For this purpose, further enhancement to the methods used is to be considered in order to successfully simulate elemental sulfur phase behavior in sour natural gases mixtures.

  6. Mosaic crystal algorithm for Monte Carlo simulations

    CERN Document Server

    Seeger, P A

    2002-01-01

    An algorithm is presented for calculating reflectivity, absorption, and scattering of mosaic crystals in Monte Carlo simulations of neutron instruments. The algorithm uses multi-step transport through the crystal with an exact solution of the Darwin equations at each step. It relies on the kinematical model for Bragg reflection (with parameters adjusted to reproduce experimental data). For computation of thermal effects (the Debye-Waller factor and coherent inelastic scattering), an expansion of the Debye integral as a rapidly converging series of exponential terms is also presented. Any crystal geometry and plane orientation may be treated. The algorithm has been incorporated into the neutron instrument simulation package NISP. (orig.)

  7. Simulation and the Monte Carlo method

    CERN Document Server

    Rubinstein, Reuven Y

    2016-01-01

    Simulation and the Monte Carlo Method, Third Edition reflects the latest developments in the field and presents a fully updated and comprehensive account of the major topics that have emerged in Monte Carlo simulation since the publication of the classic First Edition over more than a quarter of a century ago. While maintaining its accessible and intuitive approach, this revised edition features a wealth of up-to-date information that facilitates a deeper understanding of problem solving across a wide array of subject areas, such as engineering, statistics, computer science, mathematics, and the physical and life sciences. The book begins with a modernized introduction that addresses the basic concepts of probability, Markov processes, and convex optimization. Subsequent chapters discuss the dramatic changes that have occurred in the field of the Monte Carlo method, with coverage of many modern topics including: Markov Chain Monte Carlo, variance reduction techniques such as the transform likelihood ratio...

  8. Adaptive Multilevel Monte Carlo Simulation

    KAUST Repository

    Hoel, H

    2011-08-23

    This work generalizes a multilevel forward Euler Monte Carlo method introduced in Michael B. Giles. (Michael Giles. Oper. Res. 56(3):607–617, 2008.) for the approximation of expected values depending on the solution to an Itô stochastic differential equation. The work (Michael Giles. Oper. Res. 56(3):607– 617, 2008.) proposed and analyzed a forward Euler multilevelMonte Carlo method based on a hierarchy of uniform time discretizations and control variates to reduce the computational effort required by a standard, single level, Forward Euler Monte Carlo method. This work introduces an adaptive hierarchy of non uniform time discretizations, generated by an adaptive algorithmintroduced in (AnnaDzougoutov et al. Raùl Tempone. Adaptive Monte Carlo algorithms for stopped diffusion. In Multiscale methods in science and engineering, volume 44 of Lect. Notes Comput. Sci. Eng., pages 59–88. Springer, Berlin, 2005; Kyoung-Sook Moon et al. Stoch. Anal. Appl. 23(3):511–558, 2005; Kyoung-Sook Moon et al. An adaptive algorithm for ordinary, stochastic and partial differential equations. In Recent advances in adaptive computation, volume 383 of Contemp. Math., pages 325–343. Amer. Math. Soc., Providence, RI, 2005.). This form of the adaptive algorithm generates stochastic, path dependent, time steps and is based on a posteriori error expansions first developed in (Anders Szepessy et al. Comm. Pure Appl. Math. 54(10):1169– 1214, 2001). Our numerical results for a stopped diffusion problem, exhibit savings in the computational cost to achieve an accuracy of ϑ(TOL),from(TOL−3), from using a single level version of the adaptive algorithm to ϑ(((TOL−1)log(TOL))2).

  9. Momentum transfer Monte Carlo model for the simulation of laser speckle contrast imaging (Conference Presentation)

    Science.gov (United States)

    Regan, Caitlin; Hayakawa, Carole K.; Choi, Bernard

    2016-03-01

    Laser speckle imaging (LSI) enables measurement of relative blood flow in microvasculature and perfusion in tissues. To determine the impact of tissue optical properties and perfusion dynamics on speckle contrast, we developed a computational simulation of laser speckle contrast imaging. We used a discrete absorption-weighted Monte Carlo simulation to model the transport of light in tissue. We simulated optical excitation of a uniform flat light source and tracked the momentum transfer of photons as they propagated through a simulated tissue geometry. With knowledge of the probability distribution of momentum transfer occurring in various layers of the tissue, we calculated the expected laser speckle contrast arising with coherent excitation using both reflectance and transmission geometries. We simulated light transport in a single homogeneous tissue while independently varying either absorption (.001-100mm^-1), reduced scattering (.1-10mm^-1), or anisotropy (0.05-0.99) over a range of values relevant to blood and commonly imaged tissues. We observed that contrast decreased by 49% with an increase in optical scattering, and observed a 130% increase with absorption (exposure time = 1ms). We also explored how speckle contrast was affected by the depth (0-1mm) and flow speed (0-10mm/s) of a dynamic vascular inclusion. This model of speckle contrast is important to increase our understanding of how parameters such as perfusion dynamics, vessel depth, and tissue optical properties affect laser speckle imaging.

  10. Cluster hybrid Monte Carlo simulation algorithms

    Science.gov (United States)

    Plascak, J. A.; Ferrenberg, Alan M.; Landau, D. P.

    2002-06-01

    We show that addition of Metropolis single spin flips to the Wolff cluster-flipping Monte Carlo procedure leads to a dramatic increase in performance for the spin-1/2 Ising model. We also show that adding Wolff cluster flipping to the Metropolis or heat bath algorithms in systems where just cluster flipping is not immediately obvious (such as the spin-3/2 Ising model) can substantially reduce the statistical errors of the simulations. A further advantage of these methods is that systematic errors introduced by the use of imperfect random-number generation may be largely healed by hybridizing single spin flips with cluster flipping.

  11. Magnetic properties of a ferrimagnetic core/shell nanocube Ising model: A Monte Carlo simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Zaim, A. [LPMMS, Faculte des Sciences, B.P. 11201, Zitoune, Meknes (Morocco); LPSMS, FST Errachidia, B.P. 509, Boutalamine, Errachidia (Morocco); Kerouad, M. [LPMMS, Faculte des Sciences, B.P. 11201, Zitoune, Meknes (Morocco)], E-mail: kerouad@fs-umi.ac.ma; EL Amraoui, Y. [LPSMS, FST Errachidia, B.P. 509, Boutalamine, Errachidia (Morocco)

    2009-04-15

    Monte Carlo simulation has been used to study the magnetic properties and hysteresis loops of a single nanocube, consisting of a ferromagnetic core of spin-1/2 surrounded by a ferromagnetic shell of spin-1 with antiferromagnetic interface coupling. We find a number of characteristic phenomena. In particular, the effects of the shell coupling and the interface coupling on both the compensation temperature and the magnetization profiles are investigated. The effects of the interface coupling on the hysteresis loops are also examined.

  12. A Coarse-Grained DNA Model Parameterized from Atomistic Simulations by Inverse Monte Carlo

    Directory of Open Access Journals (Sweden)

    Nikolay Korolev

    2014-05-01

    Full Text Available Computer modeling of very large biomolecular systems, such as long DNA polyelectrolytes or protein-DNA complex-like chromatin cannot reach all-atom resolution in a foreseeable future and this necessitates the development of coarse-grained (CG approximations. DNA is both highly charged and mechanically rigid semi-flexible polymer and adequate DNA modeling requires a correct description of both its structural stiffness and salt-dependent electrostatic forces. Here, we present a novel CG model of DNA that approximates the DNA polymer as a chain of 5-bead units. Each unit represents two DNA base pairs with one central bead for bases and pentose moieties and four others for phosphate groups. Charges, intra- and inter-molecular force field potentials for the CG DNA model were calculated using the inverse Monte Carlo method from all atom molecular dynamic (MD simulations of 22 bp DNA oligonucleotides. The CG model was tested by performing dielectric continuum Langevin MD simulations of a 200 bp double helix DNA in solutions of monovalent salt with explicit ions. Excellent agreement with experimental data was obtained for the dependence of the DNA persistent length on salt concentration in the range 0.1–100 mM. The new CG DNA model is suitable for modeling various biomolecular systems with adequate description of electrostatic and mechanical properties.

  13. A geometrical model for the Monte Carlo simulation of the TrueBeam linac

    CERN Document Server

    Rodriguez, Miguel; Fogliata, Antonella; Cozzi, Luca; Sauerwein, Wolfgang; Brualla, Lorenzo

    2015-01-01

    Monte Carlo (MC) simulation of linacs depends on the accurate geometrical description of the head. The geometry of the Varian TrueBeam linac is not available to researchers. Instead, the company distributes phase-space files (PSFs) of the flattening-filter-free (FFF) beams tallied upstream the jaws. Yet, MC simulations based on third party tallied PSFs are subject to limitations. We present an experimentally-based geometry developed for the simulation of the FFF beams of the TrueBeam linac. The upper part of the TrueBeam linac was modeled modifying the Clinac 2100 geometry. The most important modification is the replacement of the standard flattening filters by {\\it ad hoc} thin filters which were modeled by comparing dose measurements and simulations. The experimental dose profiles for the 6~MV and 10~MV FFF beams were obtained from the Varian Golden Data Set and from in-house measurements for radiation fields ranging from $3\\times3$ to $40\\times40$ cm$^2$. The same comparisons were done for dose profiles ob...

  14. Archimedes, the Free Monte Carlo simulator

    CERN Document Server

    Sellier, Jean Michel D

    2012-01-01

    Archimedes is the GNU package for Monte Carlo simulations of electron transport in semiconductor devices. The first release appeared in 2004 and since then it has been improved with many new features like quantum corrections, magnetic fields, new materials, GUI, etc. This document represents the first attempt to have a complete manual. Many of the Physics models implemented are described and a detailed description is presented to make the user able to write his/her own input deck. Please, feel free to contact the author if you want to contribute to the project.

  15. Reporting Monte Carlo Studies in Structural Equation Modeling

    NARCIS (Netherlands)

    Boomsma, Anne

    2013-01-01

    In structural equation modeling, Monte Carlo simulations have been used increasingly over the last two decades, as an inventory from the journal Structural Equation Modeling illustrates. Reaching out to a broad audience, this article provides guidelines for reporting Monte Carlo studies in that fiel

  16. Tests of the modified Sigmund model of ion sputtering using Monte Carlo simulations

    Science.gov (United States)

    Hofsäss, Hans; Bradley, R. Mark

    2015-05-01

    Monte Carlo simulations are used to evaluate the Modified Sigmund Model of Sputtering. Simulations were carried out for a range of ion incidence angles and surface curvatures for different ion species, ion energies, and target materials. Sputter yields, moments of erosive crater functions, and the fraction of backscattered energy were determined. In accordance with the Modified Sigmund Model of Sputtering, we find that for sufficiently large incidence angles θ the curvature dependence of the erosion crater function tends to destabilize the solid surface along the projected direction of the incident ions. For the perpendicular direction, however, the curvature dependence always leads to a stabilizing contribution. The simulation results also show that, for larger values of θ, a significant fraction of the ions is backscattered, carrying off a substantial amount of the incident ion energy. This provides support for the basic idea behind the Modified Sigmund Model of Sputtering: that the incidence angle θ should be replaced by a larger angle Ψ to account for the reduced energy that is deposited in the solid for larger values of θ.

  17. Monte Carlo simulation of depth dose distribution in several organic models for boron neutron capture therapy

    Science.gov (United States)

    Matsumoto, T.

    2007-09-01

    Monte Carlo simulations are performed to evaluate depth-dose distributions for possible treatment of cancers by boron neutron capture therapy (BNCT). The ICRU computational model of ADAM & EVA was used as a phantom to simulate tumors at a depth of 5 cm in central regions of the lungs, liver and pancreas. Tumors of the prostate and osteosarcoma were also centered at the depth of 4.5 and 2.5 cm in the phantom models. The epithermal neutron beam from a research reactor was the primary neutron source for the MCNP calculation of the depth-dose distributions in those cancer models. For brain tumor irradiations, the whole-body dose was also evaluated. The MCNP simulations suggested that a lethal dose of 50 Gy to the tumors can be achieved without reaching the tolerance dose of 25 Gy to normal tissue. The whole-body phantom calculations also showed that the BNCT could be applied for brain tumors without significant damage to whole-body organs.

  18. Monte Carlo simulation of OLS and linear mixed model inference of phenotypic effects on gene expression

    Science.gov (United States)

    2016-01-01

    Background Self-contained tests estimate and test the association between a phenotype and mean expression level in a gene set defined a priori. Many self-contained gene set analysis methods have been developed but the performance of these methods for phenotypes that are continuous rather than discrete and with multiple nuisance covariates has not been well studied. Here, I use Monte Carlo simulation to evaluate the performance of both novel and previously published (and readily available via R) methods for inferring effects of a continuous predictor on mean expression in the presence of nuisance covariates. The motivating data are a high-profile dataset which was used to show opposing effects of hedonic and eudaimonic well-being (or happiness) on the mean expression level of a set of genes that has been correlated with social adversity (the CTRA gene set). The original analysis of these data used a linear model (GLS) of fixed effects with correlated error to infer effects of Hedonia and Eudaimonia on mean CTRA expression. Methods The standardized effects of Hedonia and Eudaimonia on CTRA gene set expression estimated by GLS were compared to estimates using multivariate (OLS) linear models and generalized estimating equation (GEE) models. The OLS estimates were tested using O’Brien’s OLS test, Anderson’s permutation \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{upgreek} \\usepackage{mathrsfs} \\setlength{\\oddsidemargin}{-69pt} \\begin{document} }{}${r}_{F}^{2}$\\end{document}rF2-test, two permutation F-tests (including GlobalAncova), and a rotation z-test (Roast). The GEE estimates were tested using a Wald test with robust standard errors. The performance (Type I, II, S, and M errors) of all tests was investigated using a Monte Carlo simulation of data explicitly modeled on the re-analyzed dataset. Results GLS estimates are inconsistent between data

  19. Monte Carlo simulation of OLS and linear mixed model inference of phenotypic effects on gene expression

    Directory of Open Access Journals (Sweden)

    Jeffrey A. Walker

    2016-10-01

    Full Text Available Background Self-contained tests estimate and test the association between a phenotype and mean expression level in a gene set defined a priori. Many self-contained gene set analysis methods have been developed but the performance of these methods for phenotypes that are continuous rather than discrete and with multiple nuisance covariates has not been well studied. Here, I use Monte Carlo simulation to evaluate the performance of both novel and previously published (and readily available via R methods for inferring effects of a continuous predictor on mean expression in the presence of nuisance covariates. The motivating data are a high-profile dataset which was used to show opposing effects of hedonic and eudaimonic well-being (or happiness on the mean expression level of a set of genes that has been correlated with social adversity (the CTRA gene set. The original analysis of these data used a linear model (GLS of fixed effects with correlated error to infer effects of Hedonia and Eudaimonia on mean CTRA expression. Methods The standardized effects of Hedonia and Eudaimonia on CTRA gene set expression estimated by GLS were compared to estimates using multivariate (OLS linear models and generalized estimating equation (GEE models. The OLS estimates were tested using O’Brien’s OLS test, Anderson’s permutation ${r}_{F}^{2}$ r F 2 -test, two permutation F-tests (including GlobalAncova, and a rotation z-test (Roast. The GEE estimates were tested using a Wald test with robust standard errors. The performance (Type I, II, S, and M errors of all tests was investigated using a Monte Carlo simulation of data explicitly modeled on the re-analyzed dataset. Results GLS estimates are inconsistent between data sets, and, in each dataset, at least one coefficient is large and highly statistically significant. By contrast, effects estimated by OLS or GEE are very small, especially relative to the standard errors. Bootstrap and permutation GLS

  20. Direct simulation Monte Carlo modeling of relaxation processes in polyatomic gases

    Science.gov (United States)

    Pfeiffer, M.; Nizenkov, P.; Mirza, A.; Fasoulas, S.

    2016-02-01

    Relaxation processes of polyatomic molecules are modeled and implemented in an in-house Direct Simulation Monte Carlo code in order to enable the simulation of atmospheric entry maneuvers at Mars and Saturn's Titan. The description of rotational and vibrational relaxation processes is derived from basic quantum-mechanics using a rigid rotator and a simple harmonic oscillator, respectively. Strategies regarding the vibrational relaxation process are investigated, where good agreement for the relaxation time according to the Landau-Teller expression is found for both methods, the established prohibiting double relaxation method and the new proposed multi-mode relaxation. Differences and applications areas of these two methods are discussed. Consequently, two numerical methods used for sampling of energy values from multi-dimensional distribution functions are compared. The proposed random-walk Metropolis algorithm enables the efficient treatment of multiple vibrational modes within a time step with reasonable computational effort. The implemented model is verified and validated by means of simple reservoir simulations and the comparison to experimental measurements of a hypersonic, carbon-dioxide flow around a flat-faced cylinder.

  1. Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations.

    Science.gov (United States)

    Numazawa, Satoshi; Smith, Roger

    2011-10-01

    Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multidimensional Boolean valued functions in three-dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology-dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. Excellent agreement with observed experimental results is obtained.

  2. A stochastic Markov chain approach for tennis: Monte Carlo simulation and modeling

    Science.gov (United States)

    Aslam, Kamran

    This dissertation describes the computational formulation of probability density functions (pdfs) that facilitate head-to-head match simulations in tennis along with ranking systems developed from their use. A background on the statistical method used to develop the pdfs , the Monte Carlo method, and the resulting rankings are included along with a discussion on ranking methods currently being used both in professional sports and in other applications. Using an analytical theory developed by Newton and Keller in [34] that defines a tennis player's probability of winning a game, set, match and single elimination tournament, a computational simulation has been developed in Matlab that allows further modeling not previously possible with the analytical theory alone. Such experimentation consists of the exploration of non-iid effects, considers the concept the varying importance of points in a match and allows an unlimited number of matches to be simulated between unlikely opponents. The results of these studies have provided pdfs that accurately model an individual tennis player's ability along with a realistic, fair and mathematically sound platform for ranking them.

  3. Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation

    KAUST Repository

    Kadoura, Ahmad Salim

    2016-06-01

    In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard-Jones (LJ) particles. The main advantage of such surrogates, once generated, is the capability of accurately computing the needed thermodynamic quantities in a few seconds, thus efficiently replacing the computationally expensive MC molecular simulations. Benefiting from the tremendous computational time reduction, the PC surrogates were used to conduct large-scale optimization in order to propose single-site LJ models for several simple molecules. Experimental data, a set of supercritical isotherms, and part of the two-phase envelope, of several pure components were used for tuning the LJ parameters (ε, σ). Based on the conducted optimization, excellent fit was obtained for different noble gases (Ar, Kr, and Xe) and other small molecules (CH4, N2, and CO). On the other hand, due to the simplicity of the LJ model used, dramatic deviations between simulation and experimental data were observed, especially in the two-phase region, for more complex molecules such as CO2 and C2 H6.

  4. Direct simulation Monte Carlo modeling of relaxation processes in polyatomic gases

    Energy Technology Data Exchange (ETDEWEB)

    Pfeiffer, M., E-mail: mpfeiffer@irs.uni-stuttgart.de; Nizenkov, P., E-mail: nizenkov@irs.uni-stuttgart.de; Mirza, A., E-mail: mirza@irs.uni-stuttgart.de; Fasoulas, S., E-mail: fasoulas@irs.uni-stuttgart.de [Institute of Space Systems, University of Stuttgart, Pfaffenwaldring 29, D-70569 Stuttgart (Germany)

    2016-02-15

    Relaxation processes of polyatomic molecules are modeled and implemented in an in-house Direct Simulation Monte Carlo code in order to enable the simulation of atmospheric entry maneuvers at Mars and Saturn’s Titan. The description of rotational and vibrational relaxation processes is derived from basic quantum-mechanics using a rigid rotator and a simple harmonic oscillator, respectively. Strategies regarding the vibrational relaxation process are investigated, where good agreement for the relaxation time according to the Landau-Teller expression is found for both methods, the established prohibiting double relaxation method and the new proposed multi-mode relaxation. Differences and applications areas of these two methods are discussed. Consequently, two numerical methods used for sampling of energy values from multi-dimensional distribution functions are compared. The proposed random-walk Metropolis algorithm enables the efficient treatment of multiple vibrational modes within a time step with reasonable computational effort. The implemented model is verified and validated by means of simple reservoir simulations and the comparison to experimental measurements of a hypersonic, carbon-dioxide flow around a flat-faced cylinder.

  5. Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Parsons, Neal, E-mail: neal.parsons@cd-adapco.com; Levin, Deborah A., E-mail: deblevin@illinois.edu [Department of Aerospace Engineering, The Pennsylvania State University, 233 Hammond Building, University Park, Pennsylvania 16802 (United States); Duin, Adri C. T. van, E-mail: acv13@engr.psu.edu [Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, 136 Research East, University Park, Pennsylvania 16802 (United States); Zhu, Tong, E-mail: tvz5037@psu.edu [Department of Aerospace Engineering, The Pennsylvania State University, 136 Research East, University Park, Pennsylvania 16802 (United States)

    2014-12-21

    The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high temperatures observed in hypersonic flows. Existing DSMC reaction models accurately reproduce experimental equilibrium reaction rates, but the applicability of these rates to the strong thermal nonequilibrium observed in hypersonic shocks is unknown. For hypersonic flows, these modeling issues are particularly relevant for nitrogen, the dominant species of air. To rectify this deficiency, the Molecular Dynamics/Quasi-Classical Trajectories (MD/QCT) method is used to accurately compute collision and reaction cross sections for the N{sub 2}({sup 1}Σ{sub g}{sup +})-N{sub 2}({sup 1}Σ{sub g}{sup +}) collision pair for conditions expected in hypersonic shocks using a new potential energy surface developed using a ReaxFF fit to recent advanced ab initio calculations. The MD/QCT-computed reaction probabilities were found to exhibit better physical behavior and predict less dissociation than the baseline total collision energy reaction model for strong nonequilibrium conditions expected in a shock. The MD/QCT reaction model compared well with computed equilibrium reaction rates and shock-tube data. In addition, the MD/QCT-computed total cross sections were found to agree well with established variable hard sphere total cross sections.

  6. A software tool to assess uncertainty in transient-storage model parameters using Monte Carlo simulations

    Science.gov (United States)

    Ward, Adam S.; Kelleher, Christa A.; Mason, Seth J. K.; Wagener, Thorsten; McIntyre, Neil; McGlynn, Brian L.; Runkel, Robert L.; Payn, Robert A.

    2017-01-01

    Researchers and practitioners alike often need to understand and characterize how water and solutes move through a stream in terms of the relative importance of in-stream and near-stream storage and transport processes. In-channel and subsurface storage processes are highly variable in space and time and difficult to measure. Storage estimates are commonly obtained using transient-storage models (TSMs) of the experimentally obtained solute-tracer test data. The TSM equations represent key transport and storage processes with a suite of numerical parameters. Parameter values are estimated via inverse modeling, in which parameter values are iteratively changed until model simulations closely match observed solute-tracer data. Several investigators have shown that TSM parameter estimates can be highly uncertain. When this is the case, parameter values cannot be used reliably to interpret stream-reach functioning. However, authors of most TSM studies do not evaluate or report parameter certainty. Here, we present a software tool linked to the One-dimensional Transport with Inflow and Storage (OTIS) model that enables researchers to conduct uncertainty analyses via Monte-Carlo parameter sampling and to visualize uncertainty and sensitivity results. We demonstrate application of our tool to 2 case studies and compare our results to output obtained from more traditional implementation of the OTIS model. We conclude by suggesting best practices for transient-storage modeling and recommend that future applications of TSMs include assessments of parameter certainty to support comparisons and more reliable interpretations of transport processes.

  7. Exploring uncertainty in glacier mass balance modelling with Monte Carlo simulation

    Directory of Open Access Journals (Sweden)

    H. Machguth

    2008-12-01

    Full Text Available By means of Monte Carlo simulations we calculated uncertainty in modelled cumulative mass balance over 400 days at one particular point on the tongue of Morteratsch Glacier, Switzerland, using a glacier energy balance model of intermediate complexity. Before uncertainty assessment, the model was tuned to observed mass balance for the investigated time period and its robustness was tested by comparing observed and modelled mass balance over 11 years, yielding very small deviations. Both systematic and random uncertainties are assigned to twelve input parameters and their respective values estimated from the literature or from available meteorological data sets. The calculated overall uncertainty in the model output is dominated by systematic errors and amounts to 0.7 m w.e. or approximately 10% of total melt over the investigated time span. In order to provide a first order estimate on variability in uncertainty depending on the quality of input data, we conducted a further experiment, calculating overall uncertainty for different levels of uncertainty in measured global radiation and air temperature. Our results show that the output of a well calibrated model is subject to considerable uncertainties, in particular when applied for extrapolation in time and space where systematic errors are likely to be an important issue.

  8. Exploring uncertainty in glacier mass balance modelling with Monte Carlo simulation

    Directory of Open Access Journals (Sweden)

    H. Machguth

    2008-06-01

    Full Text Available By means of Monte Carlo simulations we calculated uncertainty in modelled cumulative mass balance over 400 days at one particular point on the tongue of Morteratsch Glacier, Switzerland, using a glacier energy balance model of intermediate complexity. Before uncertainty assessment, the model was tuned to observed mass balance for the investigated time period and its robustness was tested by comparing observed and modelled mass balance over 11 years, yielding very small deviations. Both systematic and random uncertainties are assigned to twelve input parameters and their respective values estimated from the literature or from available meteorological data sets. The calculated overall uncertainty in the model output is dominated by systematic errors and amounts to 0.7 m w.e. or approximately 10% of total melt over the investigated time span. In order to provide a first order estimate on variability in uncertainty depending on the quality of input data, we conducted a further experiment, calculating overall uncertainty for different levels of uncertainty in measured global radiation and air temperature. Our results show that the output of a well calibrated model is subject to considerable uncertainties, in particular when applied for extrapolation in time and space where systematic errors are likely to be an important issue.

  9. Modeling the Biophysical Effects in a Carbon Beam Delivery Line using Monte Carlo Simulation

    CERN Document Server

    Cho, Ilsung; Cho, Sungho; Kim, Eun Ho; Song, Yongkeun; Shin, Jae-ik; Jung, Won-Gyun

    2016-01-01

    Relative biological effectiveness (RBE) plays an important role in designing a uniform dose response for ion beam therapy. In this study the biological effectiveness of a carbon ion beam delivery system was investigated using Monte Carlo simulation. A carbon ion beam delivery line was designed for the Korea Heavy Ion Medical Accelerator (KHIMA) project. The GEANT4 simulation tool kit was used to simulate carbon beam transporting into media. An incident energy carbon ion beam in the range between 220 MeV/u and 290 MeV/u was chosen to generate secondary particles. The microdosimetric-kinetic (MK) model is applied to describe the RBE of 10% survival in human salivary gland (HSG) cells. The RBE weighted dose was estimated as a function of the penetrating depth of the water phantom along the incident beam direction. A biologically photon-equivalent Spread Out Bragg Peak (SOBP) was designed using the RBE weighted absorbed dose. Finally, the RBE of mixed beams was predicted as a function of the water phantom depth.

  10. Modeling the biophysical effects in a carbon beam delivery line by using Monte Carlo simulations

    Science.gov (United States)

    Cho, Ilsung; Yoo, SeungHoon; Cho, Sungho; Kim, Eun Ho; Song, Yongkeun; Shin, Jae-ik; Jung, Won-Gyun

    2016-09-01

    The Relative biological effectiveness (RBE) plays an important role in designing a uniform dose response for ion-beam therapy. In this study, the biological effectiveness of a carbon-ion beam delivery system was investigated using Monte Carlo simulations. A carbon-ion beam delivery line was designed for the Korea Heavy Ion Medical Accelerator (KHIMA) project. The GEANT4 simulation tool kit was used to simulate carbon-ion beam transport into media. An incident energy carbon-ion beam with energy in the range between 220 MeV/u and 290 MeV/u was chosen to generate secondary particles. The microdosimetric-kinetic (MK) model was applied to describe the RBE of 10% survival in human salivary-gland (HSG) cells. The RBE weighted dose was estimated as a function of the penetration depth in the water phantom along the incident beam's direction. A biologically photon-equivalent Spread Out Bragg Peak (SOBP) was designed using the RBE-weighted absorbed dose. Finally, the RBE of mixed beams was predicted as a function of the depth in the water phantom.

  11. Modeling of composite latex particle morphology by off-lattice Monte Carlo simulation.

    Science.gov (United States)

    Duda, Yurko; Vázquez, Flavio

    2005-02-01

    Composite latex particles have shown a great range of applications such as paint resins, varnishes, water borne adhesives, impact modifiers, etc. The high-performance properties of this kind of materials may be explained in terms of a synergistical combination of two different polymers (usually a rubber and a thermoplastic). A great variety of composite latex particles with very different morphologies may be obtained by two-step emulsion polymerization processes. The formation of specific particle morphology depends on the chemical and physical nature of the monomers used during the synthesis, the process temperature, the reaction initiator, the surfactants, etc. Only a few models have been proposed to explain the appearance of the composite particle morphologies. These models have been based on the change of the interfacial energies during the synthesis. In this work, we present a new three-component model: Polymer blend (flexible and rigid chain particles) is dispersed in water by forming spherical cavities. Monte Carlo simulations of the model in two dimensions are used to determine the density distribution of chains and water molecules inside the suspended particle. This approach allows us to study the dependence of the morphology of the composite latex particles on the relative hydrophilicity and flexibility of the chain molecules as well as on their density and composition. It has been shown that our simple model is capable of reproducing the main features of the various morphologies observed in synthesis experiments.

  12. A background error covariance model of significant wave height employing Monte Carlo simulation

    Institute of Scientific and Technical Information of China (English)

    GUO Yanyou; HOU Yijun; ZHANG Chunmei; YANG Jie

    2012-01-01

    The quality of background error statistics is one of the key components for successful assimilation of observations in a numerical model.The background error covariance(BEC)of ocean waves is generally estimated under an assumption that it is stationary over a period of time and uniform over a domain.However,error statistics are in fact functions of the physical processes governing the meteorological situation and vary with the wave condition.In this paper,we simulated the BEC of the significant wave height(SWH)employing Monte Carlo methods.An interesting result is that the BEC varies consistently with the mean wave direction(MWD).In the model domain,the BEC of the SWH decreases significantly when the MWD changes abruptly.A new BEC model of the SWH based on the correlation between the BEC and MWD was then developed.A case study of regional data assimilation was performed,where the SWH observations of buoy 22001 were used to assess the SWH hindcast.The results show that the new BEC model benefits wave prediction and allows reasonable approximations of anisotropy and inhomogeneous errors.

  13. Quantum Monte Carlo methods algorithms for lattice models

    CERN Document Server

    Gubernatis, James; Werner, Philipp

    2016-01-01

    Featuring detailed explanations of the major algorithms used in quantum Monte Carlo simulations, this is the first textbook of its kind to provide a pedagogical overview of the field and its applications. The book provides a comprehensive introduction to the Monte Carlo method, its use, and its foundations, and examines algorithms for the simulation of quantum many-body lattice problems at finite and zero temperature. These algorithms include continuous-time loop and cluster algorithms for quantum spins, determinant methods for simulating fermions, power methods for computing ground and excited states, and the variational Monte Carlo method. Also discussed are continuous-time algorithms for quantum impurity models and their use within dynamical mean-field theory, along with algorithms for analytically continuing imaginary-time quantum Monte Carlo data. The parallelization of Monte Carlo simulations is also addressed. This is an essential resource for graduate students, teachers, and researchers interested in ...

  14. Monte Carlo simulations for a Lotka-type model with reactant surface diffusion and interactions.

    Science.gov (United States)

    Zvejnieks, G; Kuzovkov, V N

    2001-05-01

    The standard Lotka-type model, which was introduced for the first time by Mai et al. [J. Phys. A 30, 4171 (1997)] for a simplified description of autocatalytic surface reactions, is generalized here for a case of mobile and energetically interacting reactants. The mathematical formalism is proposed for determining the dependence of transition rates on the interaction energy (and temperature) for the general mathematical model, and the Lotka-type model, in particular. By means of Monte Carlo computer simulations, we have studied the impact of diffusion (with and without energetic interactions between reactants) on oscillatory properties of the A+B-->2B reaction. The diffusion leads to a desynchronization of oscillations and a subsequent decrease of oscillation amplitude. The energetic interaction between reactants has a dual effect depending on the type of mobile reactants. In the limiting case of mobile reactants B the repulsion results in a decrease of amplitudes. However, these amplitudes increase if reactants A are mobile and repulse each other. A simplified interpretation of the obtained results is given.

  15. Mathematical modeling, analysis and Markov Chain Monte Carlo simulation of Ebola epidemics

    Science.gov (United States)

    Tulu, Thomas Wetere; Tian, Boping; Wu, Zunyou

    Ebola virus infection is a severe infectious disease with the highest case fatality rate which become the global public health treat now. What makes the disease the worst of all is no specific effective treatment available, its dynamics is not much researched and understood. In this article a new mathematical model incorporating both vaccination and quarantine to study the dynamics of Ebola epidemic has been developed and comprehensively analyzed. The existence as well as uniqueness of the solution to the model is also verified and the basic reproduction number is calculated. Besides, stability conditions are also checked and finally simulation is done using both Euler method and one of the top ten most influential algorithm known as Markov Chain Monte Carlo (MCMC) method. Different rates of vaccination to predict the effect of vaccination on the infected individual over time and that of quarantine are discussed. The results show that quarantine and vaccination are very effective ways to control Ebola epidemic. From our study it was also seen that there is less possibility of an individual for getting Ebola virus for the second time if they survived his/her first infection. Last but not least real data has been fitted to the model, showing that it can used to predict the dynamic of Ebola epidemic.

  16. Simulating Photon Scattering Effects in Structurally Detailed Ventricular Models Using a Monte Carlo Approach

    Directory of Open Access Journals (Sweden)

    Martin J Bishop

    2014-09-01

    Full Text Available Light scattering during optical imaging of electrical activation within the heart is known to significantlydistort the optically-recorded action potential (AP upstroke, as well as affecting the magnitude of the measured response of ventricular tissue to strong electric shocks. Modelling approaches based on the photondiffusion equation have recently been instrumental in quantifying and helping to understand the origin of the resulting distortion. However, they are unable to faithfully represent regions of non-scattering media, such assmall cavities within the myocardium which are filled with perfusate during experiments. Stochastic Monte Carlo (MC approaches allow simulation and tracking of individual photon `packets' as they propagate through tissuewith differing scattering properties. Here, we present a novel application of the MC method of photon scattering simulation, applied for the first time to the simulation of cardiac optical mapping signals withinunstructured, tetrahedral, finite element computational ventricular models. The method faithfully allows simulation of optical signals over highly-detailed, anatomically-complex MR-based models, includingrepresentations of fine-scale anatomy and intramural cavities. We show that optical action potential upstroke is prolonged close to large subepicardial vessels than further away from vessels, at times having a distinct `humped' morphology.Furthermore, we uncover a novel mechanism by which photon scattering effects around vessels cavities interact with `virtual-electrode' regions of strong de-/hyper-polarised tissue surrounding cavitiesduring shocks, significantly reducing the apparent optically-measured epicardial polarisation. We therefore demonstrate the importance of this novel optical mapping simulation approach along with highly anatomically-detailed models to fully investigate electrophysiological phenomena driven by fine-scale structural heterogeneity.

  17. Risk analysis of gravity dam instability using credibility theory Monte Carlo simulation model.

    Science.gov (United States)

    Xin, Cao; Chongshi, Gu

    2016-01-01

    Risk analysis of gravity dam stability involves complicated uncertainty in many design parameters and measured data. Stability failure risk ratio described jointly by probability and possibility has deficiency in characterization of influence of fuzzy factors and representation of the likelihood of risk occurrence in practical engineering. In this article, credibility theory is applied into stability failure risk analysis of gravity dam. Stability of gravity dam is viewed as a hybrid event considering both fuzziness and randomness of failure criterion, design parameters and measured data. Credibility distribution function is conducted as a novel way to represent uncertainty of influence factors of gravity dam stability. And combining with Monte Carlo simulation, corresponding calculation method and procedure are proposed. Based on a dam section, a detailed application of the modeling approach on risk calculation of both dam foundation and double sliding surfaces is provided. The results show that, the present method is feasible to be applied on analysis of stability failure risk for gravity dams. The risk assessment obtained can reflect influence of both sorts of uncertainty, and is suitable as an index value.

  18. Modeling uncertainty in risk assessment: an integrated approach with fuzzy set theory and Monte Carlo simulation.

    Science.gov (United States)

    Arunraj, N S; Mandal, Saptarshi; Maiti, J

    2013-06-01

    Modeling uncertainty during risk assessment is a vital component for effective decision making. Unfortunately, most of the risk assessment studies suffer from uncertainty analysis. The development of tools and techniques for capturing uncertainty in risk assessment is ongoing and there has been a substantial growth in this respect in health risk assessment. In this study, the cross-disciplinary approaches for uncertainty analyses are identified and a modified approach suitable for industrial safety risk assessment is proposed using fuzzy set theory and Monte Carlo simulation. The proposed method is applied to a benzene extraction unit (BEU) of a chemical plant. The case study results show that the proposed method provides better measure of uncertainty than the existing methods as unlike traditional risk analysis method this approach takes into account both variability and uncertainty of information into risk calculation, and instead of a single risk value this approach provides interval value of risk values for a given percentile of risk. The implications of these results in terms of risk control and regulatory compliances are also discussed.

  19. Modeling parameterized geometry in GPU-based Monte Carlo particle transport simulation for radiotherapy.

    Science.gov (United States)

    Chi, Yujie; Tian, Zhen; Jia, Xun

    2016-08-01

    Monte Carlo (MC) particle transport simulation on a graphics-processing unit (GPU) platform has been extensively studied recently due to the efficiency advantage achieved via massive parallelization. Almost all of the existing GPU-based MC packages were developed for voxelized geometry. This limited application scope of these packages. The purpose of this paper is to develop a module to model parametric geometry and integrate it in GPU-based MC simulations. In our module, each continuous region was defined by its bounding surfaces that were parameterized by quadratic functions. Particle navigation functions in this geometry were developed. The module was incorporated to two previously developed GPU-based MC packages and was tested in two example problems: (1) low energy photon transport simulation in a brachytherapy case with a shielded cylinder applicator and (2) MeV coupled photon/electron transport simulation in a phantom containing several inserts of different shapes. In both cases, the calculated dose distributions agreed well with those calculated in the corresponding voxelized geometry. The averaged dose differences were 1.03% and 0.29%, respectively. We also used the developed package to perform simulations of a Varian VS 2000 brachytherapy source and generated a phase-space file. The computation time under the parameterized geometry depended on the memory location storing the geometry data. When the data was stored in GPU's shared memory, the highest computational speed was achieved. Incorporation of parameterized geometry yielded a computation time that was ~3 times of that in the corresponding voxelized geometry. We also developed a strategy to use an auxiliary index array to reduce frequency of geometry calculations and hence improve efficiency. With this strategy, the computational time ranged in 1.75-2.03 times of the voxelized geometry for coupled photon/electron transport depending on the voxel dimension of the auxiliary index array, and in 0

  20. Modeling parameterized geometry in GPU-based Monte Carlo particle transport simulation for radiotherapy

    Science.gov (United States)

    Chi, Yujie; Tian, Zhen; Jia, Xun

    2016-08-01

    Monte Carlo (MC) particle transport simulation on a graphics-processing unit (GPU) platform has been extensively studied recently due to the efficiency advantage achieved via massive parallelization. Almost all of the existing GPU-based MC packages were developed for voxelized geometry. This limited application scope of these packages. The purpose of this paper is to develop a module to model parametric geometry and integrate it in GPU-based MC simulations. In our module, each continuous region was defined by its bounding surfaces that were parameterized by quadratic functions. Particle navigation functions in this geometry were developed. The module was incorporated to two previously developed GPU-based MC packages and was tested in two example problems: (1) low energy photon transport simulation in a brachytherapy case with a shielded cylinder applicator and (2) MeV coupled photon/electron transport simulation in a phantom containing several inserts of different shapes. In both cases, the calculated dose distributions agreed well with those calculated in the corresponding voxelized geometry. The averaged dose differences were 1.03% and 0.29%, respectively. We also used the developed package to perform simulations of a Varian VS 2000 brachytherapy source and generated a phase-space file. The computation time under the parameterized geometry depended on the memory location storing the geometry data. When the data was stored in GPU’s shared memory, the highest computational speed was achieved. Incorporation of parameterized geometry yielded a computation time that was ~3 times of that in the corresponding voxelized geometry. We also developed a strategy to use an auxiliary index array to reduce frequency of geometry calculations and hence improve efficiency. With this strategy, the computational time ranged in 1.75-2.03 times of the voxelized geometry for coupled photon/electron transport depending on the voxel dimension of the auxiliary index array, and in 0

  1. A nucleation and growth model of silicon nanoparticles produced by pulsed laser deposition via Monte Carlo simulation

    Science.gov (United States)

    Wang, Yinglong; Qin, Aili; Chu, Lizhi; Deng, Zechao; Ding, Xuecheng; Guan, Li

    2017-02-01

    We simulated the nucleation and growth of Si nanoparticles produced by pulse laser deposition using Monte Carlo method at the molecular (microscopic) level. In the model, the mechanism and thermodynamic conditions of nucleation and growth of Si nanoparticles were described. In a real physical scale of target-substrate configuration, the model was used to analyze the average size distribution of Si nanoparticles in argon ambient gas and the calculated results are in agreement with the experimental results.

  2. Monte Carlo simulation model for economic evaluation of rubble mound breakwater protection in Harbors

    Institute of Scientific and Technical Information of China (English)

    Richard M. Males; Jeffrey A. Melby

    2011-01-01

    The US Army Corps of Engineers has a mission to conduct a wide array of programs in the arenas of water resources,including coastal protection.Coastal projects must be evaluated according to sound economic principles,and considerations of risk assessment and sea level change must be included in the analysis.Breakwaters are typically nearshore structures designed to reduce wave action in the lee of the structure,resulting in calmer waters within the protected area,with attendant benefits in terms of usability by navigation interests,shoreline protection,reduction of wave runup and onshore flooding,and protection of navigation channels from sedimentation and wave action.A common method of breakwater construction is the rubble mound breakwater,constructed in a trapezoidal cross section with gradually increasing stone sizes from the core out.Rubble mound breakwaters are subject to degradation from storms,particularly for antiquated designs with under-sized stones insufficient to protect against intense wave energy.Storm waves dislodge the stones,resulting in lowering of crest height and associated protective capability for wave reduction.This behavior happens over a long period of time,so a lifecycle model (that can analyze the damage progression over a period of years) is appropriate.Because storms are highly variable,a model that can support risk analysis is also needed.Economic impacts are determined by the nature of the wave climate in the protected area,and by the nature of the protected assets.Monte Carlo simulation (MCS)modeling that incorporates engineering and economic impacts is a worthwhile method for handling the many complexities involved in real world problems.The Corps has developed and utilized a number of MCS models to compare project alternatives in terms of their costs and benefits.This paper describes one such model,Coastal Structure simulation (CSsim) that has been developed specifically for planning level analysis of breakwaters.

  3. Comment on "Monte Carlo simulations for a Lotka-type model with reactant diffusion and interactions".

    Science.gov (United States)

    Zhdanov, Vladimir P

    2002-03-01

    Discussing the effect of adsorbate-adsorbate lateral interactions on the kinetics of heterogeneous catalytic reactions, Zvejnieks and Kuzovkov [Phys. Rev. E 63, 051104 (2001)] conclude that in the case of adsorbed particles the Metropolis Monte Carlo dynamics is meaningless and propose to use their own dynamics, which is equivalent to the Glauber dynamics. In this Comment, I show that these and other conclusions and prescriptions by Zvejnieks and Kuzovkov are not in line with the general principles of simulations of rate processes in adsorbed overlayers.

  4. Hybrid method for fast Monte Carlo simulation of diffuse reflectance from a multilayered tissue model with tumor-like heterogeneities.

    Science.gov (United States)

    Zhu, Caigang; Liu, Quan

    2012-01-01

    We present a hybrid method that combines a multilayered scaling method and a perturbation method to speed up the Monte Carlo simulation of diffuse reflectance from a multilayered tissue model with finite-size tumor-like heterogeneities. The proposed method consists of two steps. In the first step, a set of photon trajectory information generated from a baseline Monte Carlo simulation is utilized to scale the exit weight and exit distance of survival photons for the multilayered tissue model. In the second step, another set of photon trajectory information, including the locations of all collision events from the baseline simulation and the scaling result obtained from the first step, is employed by the perturbation Monte Carlo method to estimate diffuse reflectance from the multilayered tissue model with tumor-like heterogeneities. Our method is demonstrated to shorten simulation time by several orders of magnitude. Moreover, this hybrid method works for a larger range of probe configurations and tumor models than the scaling method or the perturbation method alone.

  5. Development of advanced geometric models and acceleration techniques for Monte Carlo simulation in Medical Physics

    OpenAIRE

    Badal Soler, Andreu

    2008-01-01

    Els programes de simulació Monte Carlo de caràcter general s'utilitzen actualment en una gran varietat d'aplicacions.Tot i això, els models geomètrics implementats en la majoria de programes imposen certes limitacions a la forma dels objectes que es poden definir. Aquests models no són adequats per descriure les superfícies arbitràries que es troben en estructures anatòmiques o en certs aparells mèdics i, conseqüentment, algunes aplicacions que requereixen l'ús de models geomètrics molt detal...

  6. Accelerated GPU based SPECT Monte Carlo simulations

    Science.gov (United States)

    Garcia, Marie-Paule; Bert, Julien; Benoit, Didier; Bardiès, Manuel; Visvikis, Dimitris

    2016-06-01

    Monte Carlo (MC) modelling is widely used in the field of single photon emission computed tomography (SPECT) as it is a reliable technique to simulate very high quality scans. This technique provides very accurate modelling of the radiation transport and particle interactions in a heterogeneous medium. Various MC codes exist for nuclear medicine imaging simulations. Recently, new strategies exploiting the computing capabilities of graphical processing units (GPU) have been proposed. This work aims at evaluating the accuracy of such GPU implementation strategies in comparison to standard MC codes in the context of SPECT imaging. GATE was considered the reference MC toolkit and used to evaluate the performance of newly developed GPU Geant4-based Monte Carlo simulation (GGEMS) modules for SPECT imaging. Radioisotopes with different photon energies were used with these various CPU and GPU Geant4-based MC codes in order to assess the best strategy for each configuration. Three different isotopes were considered: 99m Tc, 111In and 131I, using a low energy high resolution (LEHR) collimator, a medium energy general purpose (MEGP) collimator and a high energy general purpose (HEGP) collimator respectively. Point source, uniform source, cylindrical phantom and anthropomorphic phantom acquisitions were simulated using a model of the GE infinia II 3/8" gamma camera. Both simulation platforms yielded a similar system sensitivity and image statistical quality for the various combinations. The overall acceleration factor between GATE and GGEMS platform derived from the same cylindrical phantom acquisition was between 18 and 27 for the different radioisotopes. Besides, a full MC simulation using an anthropomorphic phantom showed the full potential of the GGEMS platform, with a resulting acceleration factor up to 71. The good agreement with reference codes and the acceleration factors obtained support the use of GPU implementation strategies for improving computational efficiency

  7. Accelerated GPU based SPECT Monte Carlo simulations.

    Science.gov (United States)

    Garcia, Marie-Paule; Bert, Julien; Benoit, Didier; Bardiès, Manuel; Visvikis, Dimitris

    2016-06-07

    Monte Carlo (MC) modelling is widely used in the field of single photon emission computed tomography (SPECT) as it is a reliable technique to simulate very high quality scans. This technique provides very accurate modelling of the radiation transport and particle interactions in a heterogeneous medium. Various MC codes exist for nuclear medicine imaging simulations. Recently, new strategies exploiting the computing capabilities of graphical processing units (GPU) have been proposed. This work aims at evaluating the accuracy of such GPU implementation strategies in comparison to standard MC codes in the context of SPECT imaging. GATE was considered the reference MC toolkit and used to evaluate the performance of newly developed GPU Geant4-based Monte Carlo simulation (GGEMS) modules for SPECT imaging. Radioisotopes with different photon energies were used with these various CPU and GPU Geant4-based MC codes in order to assess the best strategy for each configuration. Three different isotopes were considered: (99m) Tc, (111)In and (131)I, using a low energy high resolution (LEHR) collimator, a medium energy general purpose (MEGP) collimator and a high energy general purpose (HEGP) collimator respectively. Point source, uniform source, cylindrical phantom and anthropomorphic phantom acquisitions were simulated using a model of the GE infinia II 3/8" gamma camera. Both simulation platforms yielded a similar system sensitivity and image statistical quality for the various combinations. The overall acceleration factor between GATE and GGEMS platform derived from the same cylindrical phantom acquisition was between 18 and 27 for the different radioisotopes. Besides, a full MC simulation using an anthropomorphic phantom showed the full potential of the GGEMS platform, with a resulting acceleration factor up to 71. The good agreement with reference codes and the acceleration factors obtained support the use of GPU implementation strategies for improving computational

  8. The 3-Attractor Water Model: Monte-Carlo Simulations with a New, Effective 2-Body Potential (BMW

    Directory of Open Access Journals (Sweden)

    Francis Muguet

    2003-02-01

    Full Text Available According to the precepts of the 3-attractor (3-A water model, effective 2-body water potentials should feature as local minima the bifurcated and inverted water dimers in addition to the well-known linear water dimer global minimum. In order to test the 3-A model, a new pair wise effective intermolecular rigid water potential has been designed. The new potential is part of new class of potentials called BMW (Bushuev-Muguet-Water which is built by modifying existing empirical potentials. This version (BMW v. 0.1 has been designed by modifying the SPC/E empirical water potential. It is a preliminary version well suited for exploratory Monte-Carlo simulations. The shape of the potential energy surface (PES around each local minima has been approximated with the help of Gaussian functions. Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble for a very wide range of state parameters up to the supercritical water regime. Thermodynamic properties are reported. The radial distributions functions (RDFs have been computed and are compared with the RDFs obtained from Neutron Scattering experimental data. Our preliminary Monte-Carlo simulations show that the seemingly unconventional hypotheses of the 3-A model are most plausible. The simulation has also uncovered a totally new role for 2-fold H-bonds.

  9. Modeling of multi-band drift in nanowires using a full band Monte Carlo simulation

    Science.gov (United States)

    Hathwar, Raghuraj; Saraniti, Marco; Goodnick, Stephen M.

    2016-07-01

    We report on a new numerical approach for multi-band drift within the context of full band Monte Carlo (FBMC) simulation and apply this to Si and InAs nanowires. The approach is based on the solution of the Krieger and Iafrate (KI) equations [J. B. Krieger and G. J. Iafrate, Phys. Rev. B 33, 5494 (1986)], which gives the probability of carriers undergoing interband transitions subject to an applied electric field. The KI equations are based on the solution of the time-dependent Schrödinger equation, and previous solutions of these equations have used Runge-Kutta (RK) methods to numerically solve the KI equations. This approach made the solution of the KI equations numerically expensive and was therefore only applied to a small part of the Brillouin zone (BZ). Here we discuss an alternate approach to the solution of the KI equations using the Magnus expansion (also known as "exponential perturbation theory"). This method is more accurate than the RK method as the solution lies on the exponential map and shares important qualitative properties with the exact solution such as the preservation of the unitary character of the time evolution operator. The solution of the KI equations is then incorporated through a modified FBMC free-flight drift routine and applied throughout the nanowire BZ. The importance of the multi-band drift model is then demonstrated for the case of Si and InAs nanowires by simulating a uniform field FBMC and analyzing the average carrier energies and carrier populations under high electric fields. Numerical simulations show that the average energy of the carriers under high electric field is significantly higher when multi-band drift is taken into consideration, due to the interband transitions allowing carriers to achieve higher energies.

  10. Co-combustion of peanut hull and coal blends: Artificial neural networks modeling, particle swarm optimization and Monte Carlo simulation.

    Science.gov (United States)

    Buyukada, Musa

    2016-09-01

    Co-combustion of coal and peanut hull (PH) were investigated using artificial neural networks (ANN), particle swarm optimization, and Monte Carlo simulation as a function of blend ratio, heating rate, and temperature. The best prediction was reached by ANN61 multi-layer perception model with a R(2) of 0.99994. Blend ratio of 90 to 10 (PH to coal, wt%), temperature of 305°C, and heating rate of 49°Cmin(-1) were determined as the optimum input values and yield of 87.4% was obtained under PSO optimized conditions. The validation experiments resulted in yields of 87.5%±0.2 after three replications. Monte Carlo simulations were used for the probabilistic assessments of stochastic variability and uncertainty associated with explanatory variables of co-combustion process.

  11. Monte Carlo Simulation of Counting Experiments.

    Science.gov (United States)

    Ogden, Philip M.

    A computer program to perform a Monte Carlo simulation of counting experiments was written. The program was based on a mathematical derivation which started with counts in a time interval. The time interval was subdivided to form a binomial distribution with no two counts in the same subinterval. Then the number of subintervals was extended to…

  12. Monte Carlo simulations of phase transitions and lattice dynamics in an atom-phonon model for spin transition compounds

    Energy Technology Data Exchange (ETDEWEB)

    Apetrei, Alin Marian, E-mail: alin.apetrei@uaic.r [Department of Physics, Alexandru Ioan Cuza University of Iasi, 11 Blvd. Carol I, Iasi 700506 (Romania); Enachescu, Cristian; Tanasa, Radu; Stoleriu, Laurentiu; Stancu, Alexandru [Department of Physics, Alexandru Ioan Cuza University of Iasi, 11 Blvd. Carol I, Iasi 700506 (Romania)

    2010-09-01

    We apply here the Monte Carlo Metropolis method to a known atom-phonon coupling model for 1D spin transition compounds (STC). These inorganic molecular systems can switch under thermal or optical excitation, between two states in thermodynamical competition, i.e. high spin (HS) and low spin (LS). In the model, the ST units (molecules) are linked by springs, whose elastic constants depend on the spin states of the neighboring atoms, and can only have three possible values. Several previous analytical papers considered a unique average value for the elastic constants (mean-field approximation) and obtained phase diagrams and thermal hysteresis loops. Recently, Monte Carlo simulation papers, taking into account all three values of the elastic constants, obtained thermal hysteresis loops, but no phase diagrams. Employing Monte Carlo simulation, in this work we obtain the phase diagram at T=0 K, which is fully consistent with earlier analytical work; however it is more complex. The main difference is the existence of two supplementary critical curves that mark a hysteresis zone in the phase diagram. This explains the pressure hysteresis curves at low temperature observed experimentally and predicts a 'chemical' hysteresis in STC at very low temperatures. The formation and the dynamics of the domains are also discussed.

  13. Simulation on Mechanical Properties of Tungsten Carbide Thin Films Using Monte Carlo Model

    Directory of Open Access Journals (Sweden)

    Liliam C. Agudelo-Morimitsu

    2012-12-01

    Full Text Available The aim of this paper is to study the mechanical behavior of a system composed by substrate-coating using simulation methods. The contact stresses and the elastic deformation were analyzed by applying a normal load to the surface of the system consisting of a tungsten carbide (WC thin film, which is used as a wear resistant material and a stainless steel substrate. The analysis is based on Monte Carlo simulations using the Metropolis algorithm. The phenomenon was simulated from a fcc facecentered crystalline structure, for both, the coating and the substrate, assuming that the uniaxial strain is taken in the z-axis. Results were obtained for different values of normal applied load to the surface of the coating, obtaining the Strain-stress curves. From this curve, the Young´s modulus was obtained with a value of 600 Gpa, similar to the reports.

  14. Monte-Carlo simulations of methane/carbon dioxide and ethane/carbon dioxide mixture adsorption in zeolites and comparison with matrix treatment of statistical mechanical lattice model

    Science.gov (United States)

    Dunne, Lawrence J.; Furgani, Akrem; Jalili, Sayed; Manos, George

    2009-05-01

    Adsorption isotherms have been computed by Monte-Carlo simulation for methane/carbon dioxide and ethane/carbon dioxide mixtures adsorbed in the zeolite silicalite. These isotherms show remarkable differences with the ethane/carbon dioxide mixtures displaying strong adsorption preference reversal at high coverage. To explain the differences in the Monte-Carlo mixture isotherms an exact matrix calculation of the statistical mechanics of a lattice model of mixture adsorption in zeolites has been made. The lattice model reproduces the essential features of the Monte-Carlo isotherms, enabling us to understand the differing adsorption behaviour of methane/carbon dioxide and ethane/carbon dioxide mixtures in zeolites.

  15. Monte Carlo 2000 Conference : Advanced Monte Carlo for Radiation Physics, Particle Transport Simulation and Applications

    CERN Document Server

    Baräo, Fernando; Nakagawa, Masayuki; Távora, Luis; Vaz, Pedro

    2001-01-01

    This book focusses on the state of the art of Monte Carlo methods in radiation physics and particle transport simulation and applications, the latter involving in particular, the use and development of electron--gamma, neutron--gamma and hadronic codes. Besides the basic theory and the methods employed, special attention is paid to algorithm development for modeling, and the analysis of experiments and measurements in a variety of fields ranging from particle to medical physics.

  16. Monte Carlo simulation code modernization

    CERN Document Server

    CERN. Geneva

    2015-01-01

    The continual development of sophisticated transport simulation algorithms allows increasingly accurate description of the effect of the passage of particles through matter. This modelling capability finds applications in a large spectrum of fields from medicine to astrophysics, and of course HEP. These new capabilities however come at the cost of a greater computational intensity of the new models, which has the effect of increasing the demands of computing resources. This is particularly true for HEP, where the demand for more simulation are driven by the need of both more accuracy and more precision, i.e. better models and more events. Usually HEP has relied on the "Moore's law" evolution, but since almost ten years the increase in clock speed has withered and computing capacity comes in the form of hardware architectures of many-core or accelerated processors. To harness these opportunities we need to adapt our code to concurrent programming models taking advantages of both SIMD and SIMT architectures. Th...

  17. Monte Carlo Simulation of a Novel Classical Spin Model with a Tricritical Point

    Science.gov (United States)

    Cary, Tyler; Scalettar, Richard; Singh, Rajiv

    Recent experimental findings along with motivation from the well known Blume-Capel model has led to the development of a novel two-dimensional classical spin model defined on a square lattice. This model consists of two Ising spin species per site with each species interacting with its own kind as perpendicular one dimensional Ising chains along with complex and frustrating interactions between species. Probing this model with Mean Field Theory, Metropolis Monte Carlo, and Wang Landau sampling has revealed a rich phase diagram which includes a tricritical point separating a first order magnetic phase transition from a continuous one, along with three ordered phases. Away from the tricritical point, the expected 2D Ising critical exponents have been recovered. Ongoing work focuses on finding the tricritical exponents and their connection to a supersymmetric critical point.

  18. Modeling and simulation of radiation from hypersonic flows with Monte Carlo methods

    Science.gov (United States)

    Sohn, Ilyoup

    approximately 1 % was achieved with an efficiency about three times faster than the NEQAIR code. To perform accurate and efficient analyses of chemically reacting flowfield - radiation interactions, the direct simulation Monte Carlo (DSMC) and the photon Monte Carlo (PMC) radiative transport methods are used to simulate flowfield - radiation coupling from transitional to peak heating freestream conditions. The non-catalytic and fully catalytic surface conditions were modeled and good agreement of the stagnation-point convective heating between DSMC and continuum fluid dynamics (CFD) calculation under the assumption of fully catalytic surface was achieved. Stagnation-point radiative heating, however, was found to be very different. To simulate three-dimensional radiative transport, the finite-volume based PMC (FV-PMC) method was employed. DSMC - FV-PMC simulations with the goal of understanding the effect of radiation on the flow structure for different degrees of hypersonic non-equilibrium are presented. It is found that except for the highest altitudes, the coupling of radiation influences the flowfield, leading to a decrease in both heavy particle translational and internal temperatures and a decrease in the convective heat flux to the vehicle body. The DSMC - FV-PMC coupled simulations are compared with the previous coupled simulations and correlations obtained using continuum flow modeling and one-dimensional radiative transport. The modeling of radiative transport is further complicated by radiative transitions occurring during the excitation process of the same radiating gas species. This interaction affects the distribution of electronic state populations and, in turn, the radiative transport. The radiative transition rate in the excitation/de-excitation processes and the radiative transport equation (RTE) must be coupled simultaneously to account for non-local effects. The QSS model is presented to predict the electronic state populations of radiating gas species taking

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

    Science.gov (United States)

    McMillan, Kyle; McNitt-Gray, Michael; Ruan, Dan

    2013-01-01

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

  20. Monte Carlo probabilistic sensitivity analysis for patient level simulation models: efficient estimation of mean and variance using ANOVA.

    Science.gov (United States)

    O'Hagan, Anthony; Stevenson, Matt; Madan, Jason

    2007-10-01

    Probabilistic sensitivity analysis (PSA) is required to account for uncertainty in cost-effectiveness calculations arising from health economic models. The simplest way to perform PSA in practice is by Monte Carlo methods, which involves running the model many times using randomly sampled values of the model inputs. However, this can be impractical when the economic model takes appreciable amounts of time to run. This situation arises, in particular, for patient-level simulation models (also known as micro-simulation or individual-level simulation models), where a single run of the model simulates the health care of many thousands of individual patients. The large number of patients required in each run to achieve accurate estimation of cost-effectiveness means that only a relatively small number of runs is possible. For this reason, it is often said that PSA is not practical for patient-level models. We develop a way to reduce the computational burden of Monte Carlo PSA for patient-level models, based on the algebra of analysis of variance. Methods are presented to estimate the mean and variance of the model output, with formulae for determining optimal sample sizes. The methods are simple to apply and will typically reduce the computational demand very substantially.

  1. Monte Carlo simulations of a protein molecule with and without hydration energy calculated by the hydration-shell model.

    Science.gov (United States)

    Wako, H

    1989-12-01

    Monte Carlo simulations of a small protein, crambin, were carried out with and without hydration energy. The methodology presented here is characterized, as compared with the other similar simulations of proteins in solution, by two points: (1) protein conformations are treated in fixed geometry so that dihedral angles are independent variables rather than cartesian coordinates of atoms; and (2) instead of treating water molecules explicitly in the calculation, hydration energy is incorporated in the conformational energy function in the form of sigma giAi, where Ai is the accessible surface area of an atomic group i in a given conformation, and gi is the free energy of hydration per unit surface area of the atomic group (i.e., hydration-shell model). Reality of this model was tested by carrying out Monte Carlo simulations for the two kinds of starting conformations, native and unfolded ones, and in the two kinds of systems, in vacuo and solution. In the simulations starting from the native conformation, the differences between the mean properties in vacuo and solution simulations are not very large, but their fluctuations around the mean conformation during the simulation are relatively smaller in solution than in vacuo. On the other hand, in the simulations starting from the unfolded conformation, the molecule fluctuates much more largely in solution than in vacuo, and the effects of taking into account the hydration energy are pronounced very much. The results suggest that the method presented in this paper is useful for the simulations of proteins in solution.

  2. Monte Carlo simulation of electrons in dense gases

    Science.gov (United States)

    Tattersall, Wade; Boyle, Greg; Cocks, Daniel; Buckman, Stephen; White, Ron

    2014-10-01

    We implement a Monte-Carlo simulation modelling the transport of electrons and positrons in dense gases and liquids, by using a dynamic structure factor that allows us to construct structure-modified effective cross sections. These account for the coherent effects caused by interactions with the relatively dense medium. The dynamic structure factor also allows us to model thermal gases in the same manner, without needing to directly sample the velocities of the neutral particles. We present the results of a series of Monte Carlo simulations that verify and apply this new technique, and make comparisons with macroscopic predictions and Boltzmann equation solutions. Financial support of the Australian Research Council.

  3. Inhomogeneous Monte Carlo simulations of dermoscopic spectroscopy

    Science.gov (United States)

    Gareau, Daniel S.; Li, Ting; Jacques, Steven; Krueger, James

    2012-03-01

    Clinical skin-lesion diagnosis uses dermoscopy: 10X epiluminescence microscopy. Skin appearance ranges from black to white with shades of blue, red, gray and orange. Color is an important diagnostic criteria for diseases including melanoma. Melanin and blood content and distribution impact the diffuse spectral remittance (300-1000nm). Skin layers: immersion medium, stratum corneum, spinous epidermis, basal epidermis and dermis as well as laterally asymmetric features (eg. melanocytic invasion) were modeled in an inhomogeneous Monte Carlo model.

  4. Periodic ordering of clusters and stripes in a two-dimensional lattice model. II. Results of Monte Carlo simulation.

    Science.gov (United States)

    Almarza, N G; Pȩkalski, J; Ciach, A

    2014-04-28

    The triangular lattice model with nearest-neighbor attraction and third-neighbor repulsion, introduced by Pȩkalski, Ciach, and Almarza [J. Chem. Phys. 140, 114701 (2014)] is studied by Monte Carlo simulation. Introduction of appropriate order parameters allowed us to construct a phase diagram, where different phases with patterns made of clusters, bubbles or stripes are thermodynamically stable. We observe, in particular, two distinct lamellar phases-the less ordered one with global orientational order and the more ordered one with both orientational and translational order. Our results concern spontaneous pattern formation on solid surfaces, fluid interfaces or membranes that is driven by competing interactions between adsorbing particles or molecules.

  5. Evaluation of the interindividual human variation in bioactivation of methyleugenol using physiologically based kinetic modeling and Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Al-Subeihi, Ala' A.A., E-mail: subeihi@yahoo.com [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); BEN-HAYYAN-Aqaba International Laboratories, Aqaba Special Economic Zone Authority (ASEZA), P. O. Box 2565, Aqaba 77110 (Jordan); Alhusainy, Wasma; Kiwamoto, Reiko; Spenkelink, Bert [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); Bladeren, Peter J. van [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); Nestec S.A., Avenue Nestlé 55, 1800 Vevey (Switzerland); Rietjens, Ivonne M.C.M.; Punt, Ans [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands)

    2015-03-01

    The present study aims at predicting the level of formation of the ultimate carcinogenic metabolite of methyleugenol, 1′-sulfooxymethyleugenol, in the human population by taking variability in key bioactivation and detoxification reactions into account using Monte Carlo simulations. Depending on the metabolic route, variation was simulated based on kinetic constants obtained from incubations with a range of individual human liver fractions or by combining kinetic constants obtained for specific isoenzymes with literature reported human variation in the activity of these enzymes. The results of the study indicate that formation of 1′-sulfooxymethyleugenol is predominantly affected by variation in i) P450 1A2-catalyzed bioactivation of methyleugenol to 1′-hydroxymethyleugenol, ii) P450 2B6-catalyzed epoxidation of methyleugenol, iii) the apparent kinetic constants for oxidation of 1′-hydroxymethyleugenol, and iv) the apparent kinetic constants for sulfation of 1′-hydroxymethyleugenol. Based on the Monte Carlo simulations a so-called chemical-specific adjustment factor (CSAF) for intraspecies variation could be derived by dividing different percentiles by the 50th percentile of the predicted population distribution for 1′-sulfooxymethyleugenol formation. The obtained CSAF value at the 90th percentile was 3.2, indicating that the default uncertainty factor of 3.16 for human variability in kinetics may adequately cover the variation within 90% of the population. Covering 99% of the population requires a larger uncertainty factor of 6.4. In conclusion, the results showed that adequate predictions on interindividual human variation can be made with Monte Carlo-based PBK modeling. For methyleugenol this variation was observed to be in line with the default variation generally assumed in risk assessment. - Highlights: • Interindividual human differences in methyleugenol bioactivation were simulated. • This was done using in vitro incubations, PBK modeling

  6. Monte Carlo simulation of electron slowing down in indium

    Energy Technology Data Exchange (ETDEWEB)

    Rouabah, Z.; Hannachi, M. [Materials and Electronic Systems Laboratory (LMSE), University of Bordj Bou Arreridj, Bordj Bou Arreridj (Algeria); Champion, C. [Université de Bordeaux 1, CNRS/IN2P3, Centre d’Etudes Nucléaires de Bordeaux-Gradignan, (CENBG), Gradignan (France); Bouarissa, N., E-mail: n_bouarissa@yahoo.fr [Laboratory of Materials Physics and its Applications, University of M' sila, 28000 M' sila (Algeria)

    2015-07-15

    Highlights: • Electron scattering in indium targets. • Modeling of elastic cross-sections. • Monte Carlo simulation of low energy electrons. - Abstract: In the current study, we aim at simulating via a detailed Monte Carlo code, the electron penetration in a semi-infinite indium medium for incident energies ranging from 0.5 to 5 keV. Electron range, backscattering coefficients, mean penetration depths as well as stopping profiles are then reported. The results may be seen as the first predictions for low-energy electron penetration in indium target.

  7. THE APPLICATION OF MONTE CARLO SIMULATION FOR A DECISION PROBLEM

    Directory of Open Access Journals (Sweden)

    Çiğdem ALABAŞ

    2001-01-01

    Full Text Available The ultimate goal of the standard decision tree approach is to calculate the expected value of a selected performance measure. In the real-world situations, the decision problems become very complex as the uncertainty factors increase. In such cases, decision analysis using standard decision tree approach is not useful. One way of overcoming this difficulty is the Monte Carlo simulation. In this study, a Monte Carlo simulation model is developed for a complex problem and statistical analysis is performed to make the best decision.

  8. Monte Carlo simulations on SIMD computer architectures

    Energy Technology Data Exchange (ETDEWEB)

    Burmester, C.P.; Gronsky, R. [Lawrence Berkeley Lab., CA (United States); Wille, L.T. [Florida Atlantic Univ., Boca Raton, FL (United States). Dept. of Physics

    1992-03-01

    Algorithmic considerations regarding the implementation of various materials science applications of the Monte Carlo technique to single instruction multiple data (SMM) computer architectures are presented. In particular, implementation of the Ising model with nearest, next nearest, and long range screened Coulomb interactions on the SIMD architecture MasPar MP-1 (DEC mpp-12000) series of massively parallel computers is demonstrated. Methods of code development which optimize processor array use and minimize inter-processor communication are presented including lattice partitioning and the use of processor array spanning tree structures for data reduction. Both geometric and algorithmic parallel approaches are utilized. Benchmarks in terms of Monte Carlo updates per second for the MasPar architecture are presented and compared to values reported in the literature from comparable studies on other architectures.

  9. Rare event simulation using Monte Carlo methods

    CERN Document Server

    Rubino, Gerardo

    2009-01-01

    In a probabilistic model, a rare event is an event with a very small probability of occurrence. The forecasting of rare events is a formidable task but is important in many areas. For instance a catastrophic failure in a transport system or in a nuclear power plant, the failure of an information processing system in a bank, or in the communication network of a group of banks, leading to financial losses. Being able to evaluate the probability of rare events is therefore a critical issue. Monte Carlo Methods, the simulation of corresponding models, are used to analyze rare events. This book sets out to present the mathematical tools available for the efficient simulation of rare events. Importance sampling and splitting are presented along with an exposition of how to apply these tools to a variety of fields ranging from performance and dependability evaluation of complex systems, typically in computer science or in telecommunications, to chemical reaction analysis in biology or particle transport in physics. ...

  10. Probabilistic fire simulator - Monte Carlo simulation tool for fire scenarios

    Energy Technology Data Exchange (ETDEWEB)

    Hostikka, S.; Keski-Rahkonen, O. [VTT Building and Transport, Espoo (Finland)

    2002-11-01

    Risk analysis tool is developed for computing of the distributions of fire model output variables. The tool, called Probabilistic Fire Simulator, combines Monte Carlo simulation and CFAST two-zone fire model. In this work, it is used to calculate failure probability of redundant cables and fire detector activation times in a cable tunnel fire. Sensitivity of the output variables to the input variables is calculated in terms of the rank order correlations. (orig.)

  11. Voxel2MCNP: a framework for modeling, simulation and evaluation of radiation transport scenarios for Monte Carlo codes.

    Science.gov (United States)

    Pölz, Stefan; Laubersheimer, Sven; Eberhardt, Jakob S; Harrendorf, Marco A; Keck, Thomas; Benzler, Andreas; Breustedt, Bastian

    2013-08-21

    The basic idea of Voxel2MCNP is to provide a framework supporting users in modeling radiation transport scenarios using voxel phantoms and other geometric models, generating corresponding input for the Monte Carlo code MCNPX, and evaluating simulation output. Applications at Karlsruhe Institute of Technology are primarily whole and partial body counter calibration and calculation of dose conversion coefficients. A new generic data model describing data related to radiation transport, including phantom and detector geometries and their properties, sources, tallies and materials, has been developed. It is modular and generally independent of the targeted Monte Carlo code. The data model has been implemented as an XML-based file format to facilitate data exchange, and integrated with Voxel2MCNP to provide a common interface for modeling, visualization, and evaluation of data. Also, extensions to allow compatibility with several file formats, such as ENSDF for nuclear structure properties and radioactive decay data, SimpleGeo for solid geometry modeling, ImageJ for voxel lattices, and MCNPX's MCTAL for simulation results have been added. The framework is presented and discussed in this paper and example workflows for body counter calibration and calculation of dose conversion coefficients is given to illustrate its application.

  12. Monte Carlo simulation of laser attenuation characteristics in fog

    Science.gov (United States)

    Wang, Hong-Xia; Sun, Chao; Zhu, You-zhang; Sun, Hong-hui; Li, Pan-shi

    2011-06-01

    Based on the Mie scattering theory and the gamma size distribution model, the scattering extinction parameter of spherical fog-drop is calculated. For the transmission attenuation of the laser in the fog, a Monte Carlo simulation model is established, and the impact of attenuation ratio on visibility and field angle is computed and analysed using the program developed by MATLAB language. The results of the Monte Carlo method in this paper are compared with the results of single scattering method. The results show that the influence of multiple scattering need to be considered when the visibility is low, and single scattering calculations have larger errors. The phenomenon of multiple scattering can be interpreted more better when the Monte Carlo is used to calculate the attenuation ratio of the laser transmitting in the fog.

  13. Monte Carlo simulations of Protein Adsorption

    Science.gov (United States)

    Sharma, Sumit; Kumar, Sanat K.; Belfort, Georges

    2008-03-01

    Amyloidogenic diseases, such as, Alzheimer's are caused by adsorption and aggregation of partially unfolded proteins. Adsorption of proteins is a concern in design of biomedical devices, such as dialysis membranes. Protein adsorption is often accompanied by conformational rearrangements in protein molecules. Such conformational rearrangements are thought to affect many properties of adsorbed protein molecules such as their adhesion strength to the surface, biological activity, and aggregation tendency. It has been experimentally shown that many naturally occurring proteins, upon adsorption to hydrophobic surfaces, undergo a helix to sheet or random coil secondary structural rearrangement. However, to better understand the equilibrium structural complexities of this phenomenon, we have performed Monte Carlo (MC) simulations of adsorption of a four helix bundle, modeled as a lattice protein, and studied the adsorption behavior and equilibrium protein conformations at different temperatures and degrees of surface hydrophobicity. To study the free energy and entropic effects on adsorption, Canonical ensemble MC simulations have been combined with Weighted Histogram Analysis Method(WHAM). Conformational transitions of proteins on surfaces will be discussed as a function of surface hydrophobicity and compared to analogous bulk transitions.

  14. Direct Monte Carlo simulation of nanoscale mixed gas bearings

    Directory of Open Access Journals (Sweden)

    Kyaw Sett Myo

    2015-06-01

    Full Text Available The conception of sealed hard drives with helium gas mixture has been recently suggested over the current hard drives for achieving higher reliability and less position error. Therefore, it is important to understand the effects of different helium gas mixtures on the slider bearing characteristics in the head–disk interface. In this article, the helium/air and helium/argon gas mixtures are applied as the working fluids and their effects on the bearing characteristics are studied using the direct simulation Monte Carlo method. Based on direct simulation Monte Carlo simulations, the physical properties of these gas mixtures such as mean free path and dynamic viscosity are achieved and compared with those obtained from theoretical models. It is observed that both results are comparable. Using these gas mixture properties, the bearing pressure distributions are calculated under different fractions of helium with conventional molecular gas lubrication models. The outcomes reveal that the molecular gas lubrication results could have relatively good agreement with those of direct simulation Monte Carlo simulations, especially for pure air, helium, or argon gas cases. For gas mixtures, the bearing pressures predicted by molecular gas lubrication model are slightly larger than those from direct simulation Monte Carlo simulation.

  15. Shell model the Monte Carlo way

    Energy Technology Data Exchange (ETDEWEB)

    Ormand, W.E.

    1995-03-01

    The formalism for the auxiliary-field Monte Carlo approach to the nuclear shell model is presented. The method is based on a linearization of the two-body part of the Hamiltonian in an imaginary-time propagator using the Hubbard-Stratonovich transformation. The foundation of the method, as applied to the nuclear many-body problem, is discussed. Topics presented in detail include: (1) the density-density formulation of the method, (2) computation of the overlaps, (3) the sign of the Monte Carlo weight function, (4) techniques for performing Monte Carlo sampling, and (5) the reconstruction of response functions from an imaginary-time auto-correlation function using MaxEnt techniques. Results obtained using schematic interactions, which have no sign problem, are presented to demonstrate the feasibility of the method, while an extrapolation method for realistic Hamiltonians is presented. In addition, applications at finite temperature are outlined.

  16. Cosmological Markov Chain Monte Carlo simulation with Cmbeasy

    CERN Document Server

    Müller, C M

    2004-01-01

    We introduce a Markov Chain Monte Carlo simulation and data analysis package for the cosmological computation package Cmbeasy. We have taken special care in implementing an adaptive step algorithm for the Markov Chain Monte Carlo in order to improve convergence. Data analysis routines are provided which allow to test models of the Universe against up-to-date measurements of the Cosmic Microwave Background, Supernovae Ia and Large Scale Structure. The observational data is provided with the software for convenient usage. The package is publicly available as part of the Cmbeasy software at www.cmbeasy.org.

  17. A generalized Ising model for studying alloy evolution under irradiation and its use in kinetic Monte Carlo simulations

    Science.gov (United States)

    Huang, Chen-Hsi; Marian, Jaime

    2016-10-01

    We derive an Ising Hamiltonian for kinetic simulations involving interstitial and vacancy defects in binary alloys. Our model, which we term ‘ABVI’, incorporates solute transport by both interstitial defects and vacancies into a mathematically-consistent framework, and thus represents a generalization to the widely-used ABV model for alloy evolution simulations. The Hamiltonian captures the three possible interstitial configurations in a binary alloy: A-A, A-B, and B-B, which makes it particularly useful for irradiation damage simulations. All the constants of the Hamiltonian are expressed in terms of bond energies that can be computed using first-principles calculations. We implement our ABVI model in kinetic Monte Carlo simulations and perform a verification exercise by comparing our results to published irradiation damage simulations in simple binary systems with Frenkel pair defect production and several microstructural scenarios, with matching agreement found.

  18. Monte Carlo simulations for heavy ion dosimetry

    Energy Technology Data Exchange (ETDEWEB)

    Geithner, O.

    2006-07-26

    Water-to-air stopping power ratio (s{sub w,air}) calculations for the ionization chamber dosimetry of clinically relevant ion beams with initial energies from 50 to 450 MeV/u have been performed using the Monte Carlo technique. To simulate the transport of a particle in water the computer code SHIELD-HIT v2 was used which is a substantially modified version of its predecessor SHIELD-HIT v1. The code was partially rewritten, replacing formerly used single precision variables with double precision variables. The lowest particle transport specific energy was decreased from 1 MeV/u down to 10 keV/u by modifying the Bethe- Bloch formula, thus widening its range for medical dosimetry applications. Optional MSTAR and ICRU-73 stopping power data were included. The fragmentation model was verified using all available experimental data and some parameters were adjusted. The present code version shows excellent agreement with experimental data. Additional to the calculations of stopping power ratios, s{sub w,air}, the influence of fragments and I-values on s{sub w,air} for carbon ion beams was investigated. The value of s{sub w,air} deviates as much as 2.3% at the Bragg peak from the recommended by TRS-398 constant value of 1.130 for an energy of 50 MeV/u. (orig.)

  19. Monte Carlo simulation for the transport beamline

    Energy Technology Data Exchange (ETDEWEB)

    Romano, F.; Cuttone, G.; Jia, S. B.; Varisano, A. [INFN, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania (Italy); Attili, A.; Marchetto, F.; Russo, G. [INFN, Sezione di Torino, Via P.Giuria, 1 10125 Torino (Italy); Cirrone, G. A. P.; Schillaci, F.; Scuderi, V. [INFN, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania, Italy and Institute of Physics Czech Academy of Science, ELI-Beamlines project, Na Slovance 2, Prague (Czech Republic); Carpinelli, M. [INFN Sezione di Cagliari, c/o Dipartimento di Fisica, Università di Cagliari, Cagliari (Italy); Tramontana, A. [INFN, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania, Italy and Università di Catania, Dipartimento di Fisica e Astronomia, Via S. Sofia 64, Catania (Italy)

    2013-07-26

    In the framework of the ELIMED project, Monte Carlo (MC) simulations are widely used to study the physical transport of charged particles generated by laser-target interactions and to preliminarily evaluate fluence and dose distributions. An energy selection system and the experimental setup for the TARANIS laser facility in Belfast (UK) have been already simulated with the GEANT4 (GEometry ANd Tracking) MC toolkit. Preliminary results are reported here. Future developments are planned to implement a MC based 3D treatment planning in order to optimize shots number and dose delivery.

  20. Simulating Strongly Correlated Electron Systems with Hybrid Monte Carlo

    Institute of Scientific and Technical Information of China (English)

    LIU Chuan

    2000-01-01

    Using the path integral representation, the Hubbard and the periodic Anderson model on D-dimensional cubic lattice are transformed into field theories of fermions in D + 1 dimensions. These theories at half-filling possess a positive definite real symmetry fermion matrix and can be simulated using the hybrid Monte Carlo method.

  1. Variational ansatz for gaussian + Yang-Mills two matrix model compared with Monte-Carlo simulations in 't Hooft limit

    CERN Document Server

    Krishnaswami, G S

    2003-01-01

    In recent work, we have developed a variational principle for large N multi-matrix models based on the extremization of non-commutative entropy. Here, we test the simplest variational ansatz for our entropic variational principle with Monte-Carlo measurements. In particular, we study the two matrix model with action Tr[{m^2 \\over 2} (A_1^2 + A_2^2) - {1 \\over 4} [A_1,A_2]^2] which has not been exactly solved. We estimate the expectation values of traces of products of matrices and also those of traces of products of exponentials of matrices (Wilson loop operators). These are compared with a Monte-Carlo simulation. We find that the simplest wignerian variational ansatz provides a remarkably good estimate for observables when $m^2$ is of order unity or more. For small values of m^2 the wignerian ansatz is not a good approximation: the measured correlations grow without bound, reflecting the non-convergence of matrix integrals defining the pure commutator squared action. Comparison of this ansatz with the exact ...

  2. A fast GPU-based Monte Carlo simulation of proton transport with detailed modeling of non-elastic interactions

    CERN Document Server

    Tseung, H Wan Chan; Beltran, C

    2014-01-01

    Purpose: Very fast Monte Carlo (MC) simulations of proton transport have been implemented recently on GPUs. However, these usually use simplified models for non-elastic (NE) proton-nucleus interactions. Our primary goal is to build a GPU-based proton transport MC with detailed modeling of elastic and NE collisions. Methods: Using CUDA, we implemented GPU kernels for these tasks: (1) Simulation of spots from our scanning nozzle configurations, (2) Proton propagation through CT geometry, considering nuclear elastic scattering, multiple scattering, and energy loss straggling, (3) Modeling of the intranuclear cascade stage of NE interactions, (4) Nuclear evaporation simulation, and (5) Statistical error estimates on the dose. To validate our MC, we performed: (1) Secondary particle yield calculations in NE collisions, (2) Dose calculations in homogeneous phantoms, (3) Re-calculations of head and neck plans from a commercial treatment planning system (TPS), and compared with Geant4.9.6p2/TOPAS. Results: Yields, en...

  3. Comparison of experiment with Monte Carlo simulations on a reflective gap using a detailed surface properties model

    Energy Technology Data Exchange (ETDEWEB)

    Zaworski, J.; Welty, J.R. [Oregon State Univ., Corvallis, OR (United States); Palmer, B.J.; Drost, M.K. [Pacific Northwest Lab., Richland, WA (United States)

    1996-05-01

    The spatial distribution of light through a rectangular gap bounded by highly reflective, diffuse surfaces was measured and compared with the results of Monte Carlo simulations. Incorporating radiant properties for real surfaces into a Monte Carlo code was seen to be a significant problem; a number of techniques for accomplishing this are discussed. Independent results are reported for measured values of the bidirectional reflectance distribution function over incident polar angles from 0 to 90 deg for a semidiffuse surface treatment (Krylon flat white spray paint). The inclusion of this information into a Monte Carlo simulation yielded various levels of agreement with experimental results. The poorest agreement occurred when the incident radiation was at a grazing angle with respect to the surface and the reflectance was nearly specular. 10 refs., 7 figs.

  4. Monte Carlo modelling of TRIGA research reactor

    Science.gov (United States)

    El Bakkari, B.; Nacir, B.; El Bardouni, T.; El Younoussi, C.; Merroun, O.; Htet, A.; Boulaich, Y.; Zoubair, M.; Boukhal, H.; Chakir, M.

    2010-10-01

    The Moroccan 2 MW TRIGA MARK II research reactor at Centre des Etudes Nucléaires de la Maâmora (CENM) achieved initial criticality on May 2, 2007. The reactor is designed to effectively implement the various fields of basic nuclear research, manpower training, and production of radioisotopes for their use in agriculture, industry, and medicine. This study deals with the neutronic analysis of the 2-MW TRIGA MARK II research reactor at CENM and validation of the results by comparisons with the experimental, operational, and available final safety analysis report (FSAR) values. The study was prepared in collaboration between the Laboratory of Radiation and Nuclear Systems (ERSN-LMR) from Faculty of Sciences of Tetuan (Morocco) and CENM. The 3-D continuous energy Monte Carlo code MCNP (version 5) was used to develop a versatile and accurate full model of the TRIGA core. The model represents in detailed all components of the core with literally no physical approximation. Continuous energy cross-section data from the more recent nuclear data evaluations (ENDF/B-VI.8, ENDF/B-VII.0, JEFF-3.1, and JENDL-3.3) as well as S( α, β) thermal neutron scattering functions distributed with the MCNP code were used. The cross-section libraries were generated by using the NJOY99 system updated to its more recent patch file "up259". The consistency and accuracy of both the Monte Carlo simulation and neutron transport physics were established by benchmarking the TRIGA experiments. Core excess reactivity, total and integral control rods worth as well as power peaking factors were used in the validation process. Results of calculations are analysed and discussed.

  5. Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters

    CERN Document Server

    Ye, Hong-zhou; Jiang, Hong

    2014-01-01

    Materials with spin-crossover (SCO) properties hold great potentials in information storage and therefore have received a lot of concerns in the recent decades. The hysteresis phenomena accompanying SCO is attributed to the intermolecular cooperativity whose underlying mechanism may have a vibronic origin. In this work, a new vibronic Ising-like model in which the elastic coupling between SCO centers is included by considering harmonic stretching and bending (SAB) interactions is proposed and solved by Monte Carlo simulations. The key parameters in the new model, $k_1$ and $k_2$, corresponding to the elastic constant of the stretching and bending mode, respectively, can be directly related to the macroscopic bulk and shear modulus of the material in study, which can be readily estimated either based on experimental measurements or first-principles calculations. The convergence issue in the MC simulations of the thermal hysteresis has been carefully checked, and it was found that the stable hysteresis loop can...

  6. A Monte Carlo Simulation approach for the modeling of free-molecule squeeze-film damping of flexible microresonators

    KAUST Repository

    Leung, Roger

    2010-03-31

    Squeeze-film damping on microresonators is a significant damping source even when the surrounding gas is highly rarefied. This article presents a general modeling approach based on Monte Carlo (MC) simulations for the prediction of squeeze-film damping on resonators in the freemolecule regime. The generality of the approach is demonstrated in its capability of simulating resonators of any shape and with any accommodation coefficient. The approach is validated using both the analytical results of the free-space damping and the experimental data of the squeeze-film damping on a clamped-clamped plate resonator oscillating at its first flexure mode. The effect of oscillation modes on the quality factor of the resonator has also been studied and semi-analytical approximate models for the squeeze-film damping with diffuse collisions have been developed.

  7. Monte Carlo Simulation Modeling of a Regional Stroke Team’s Use of Telemedicine

    Science.gov (United States)

    Torabi, Elham; Froehle, Craig M.; Lindsell, Chris J.; Moomaw, Charles J.; Kanter, Daniel; Kleindorfer, Dawn; Adeoye, Opeolu

    2015-01-01

    Objectives The objective of this study was to evaluate operational policies that may improve the proportion of eligible stroke patients within a population who would receive intravenous recombinant tissue plasminogen activator (rt-PA), and minimize time to treatment in eligible patients. Methods In the context of a regional stroke team, the authors examined the effects of staff location and telemedicine deployment policies on the timeliness of thrombolytic treatment, and estimated the efficacy and cost-effectiveness of six different policies. A process map comprising the steps from recognition of stroke symptoms to intravenous administration of rt-PA was constructed using data from published literature combined with expert opinion. Six scenarios were investigated: telemedicine deployment (none, all, or outer-ring hospitals only); and, staff location (center of region or anywhere in region). Physician locations were randomly generated based on their zip codes of residence and work. The outcomes of interest were onset-to-treatment (OTT) time, door-to-needle (DTN) time, and the proportion of patients treated within three hours. A Monte Carlo simulation of the stroke team care-delivery system was constructed based on a primary dataset of 121 ischemic stroke patients who were potentially eligible for treatment with rt-PA. Results With the physician located randomly in the region, deploying telemedicine at all hospitals in the region (compared with partial or no telemedicine) would result in the highest rates of treatment within three hours (80% vs. 75% vs. 70%) and the shortest OTT (148 vs. 164 vs. 176 minutes), and DTN (45 vs. 61 vs. 73 minutes) times. However, locating the on-call physician centrally coupled with partial telemedicine deployment (five of the 17 hospitals) would be most cost-effective with comparable eligibility and treatment times. Conclusions Given the potential societal benefits, continued efforts to deploy telemedicine appear warranted. Aligning the

  8. Monte Carlo Simulation Modeling of a Regional Stroke Team's Use of Telemedicine.

    Science.gov (United States)

    Torabi, Elham; Froehle, Craig M; Lindsell, Christopher J; Moomaw, Charles J; Kanter, Daniel; Kleindorfer, Dawn; Adeoye, Opeolu

    2016-01-01

    The objective of this study was to evaluate operational policies that may improve the proportion of eligible stroke patients within a population who would receive intravenous recombinant tissue plasminogen activator (rt-PA) and minimize time to treatment in eligible patients. In the context of a regional stroke team, the authors examined the effects of staff location and telemedicine deployment policies on the timeliness of thrombolytic treatment, and estimated the efficacy and cost-effectiveness of six different policies. A process map comprising the steps from recognition of stroke symptoms to intravenous administration of rt-PA was constructed using data from published literature combined with expert opinion. Six scenarios were investigated: telemedicine deployment (none, all, or outer-ring hospitals only) and staff location (center of region or anywhere in region). Physician locations were randomly generated based on their zip codes of residence and work. The outcomes of interest were onset-to-treatment (OTT) time, door-to-needle (DTN) time, and the proportion of patients treated within 3 hours. A Monte Carlo simulation of the stroke team care-delivery system was constructed based on a primary data set of 121 ischemic stroke patients who were potentially eligible for treatment with rt-PA. With the physician located randomly in the region, deploying telemedicine at all hospitals in the region (compared with partial or no telemedicine) would result in the highest rates of treatment within 3 hours (80% vs. 75% vs. 70%) and the shortest OTT (148 vs. 164 vs. 176 minutes) and DTN (45 vs. 61 vs. 73 minutes) times. However, locating the on-call physician centrally coupled with partial telemedicine deployment (five of the 17 hospitals) would be most cost-effective with comparable eligibility and treatment times. Given the potential societal benefits, continued efforts to deploy telemedicine appear warranted. Aligning the incentives between those who would have to fund

  9. Integrated Cost and Schedule using Monte Carlo Simulation of a CPM Model - 12419

    Energy Technology Data Exchange (ETDEWEB)

    Hulett, David T. [Hulett and Associates, LLC (United States); Nosbisch, Michael R. [Project Time and Cost, Inc. (United States)

    2012-07-01

    . - Good-quality risk data that are usually collected in risk interviews of the project team, management and others knowledgeable in the risk of the project. The risks from the risk register are used as the basis of the risk data in the risk driver method. The risk driver method is based in the fundamental principle that identifiable risks drive overall cost and schedule risk. - A Monte Carlo simulation software program that can simulate schedule risk, burn WM2012 rate risk and time-independent resource risk. The results include the standard histograms and cumulative distributions of possible cost and time results for the project. However, by simulating both cost and time simultaneously we can collect the cost-time pairs of results and hence show the scatter diagram ('football chart') that indicates the joint probability of finishing on time and on budget. Also, we can derive the probabilistic cash flow for comparison with the time-phased project budget. Finally the risks to schedule completion and to cost can be prioritized, say at the P-80 level of confidence, to help focus the risk mitigation efforts. If the cost and schedule estimates including contingency reserves are not acceptable to the project stakeholders the project team should conduct risk mitigation workshops and studies, deciding which risk mitigation actions to take, and re-run the Monte Carlo simulation to determine the possible improvement to the project's objectives. Finally, it is recommended that the contingency reserves of cost and of time, calculated at a level that represents an acceptable degree of certainty and uncertainty for the project stakeholders, be added as a resource-loaded activity to the project schedule for strategic planning purposes. The risk analysis described in this paper is correct only for the current plan, represented by the schedule. The project contingency reserve of time and cost that are the main results of this analysis apply if that plan is to be followed. Of

  10. Kinetic Monte Carlo simulations of travelling pulses and spiral waves in the lattice Lotka-Volterra model.

    Science.gov (United States)

    Makeev, Alexei G; Kurkina, Elena S; Kevrekidis, Ioannis G

    2012-06-01

    Kinetic Monte Carlo simulations are used to study the stochastic two-species Lotka-Volterra model on a square lattice. For certain values of the model parameters, the system constitutes an excitable medium: travelling pulses and rotating spiral waves can be excited. Stable solitary pulses travel with constant (modulo stochastic fluctuations) shape and speed along a periodic lattice. The spiral waves observed persist sometimes for hundreds of rotations, but they are ultimately unstable and break-up (because of fluctuations and interactions between neighboring fronts) giving rise to complex dynamic behavior in which numerous small spiral waves rotate and interact with each other. It is interesting that travelling pulses and spiral waves can be exhibited by the model even for completely immobile species, due to the non-local reaction kinetics.

  11. Monte Carlo Simulations: Number of Iterations and Accuracy

    Science.gov (United States)

    2015-07-01

    Jessica Schultheis for her editorial review. vi INTENTIONALLY LEFT BLANK. 1 1. Introduction Monte Carlo (MC) methods1 are often used...ARL-TN-0684 ● JULY 2015 US Army Research Laboratory Monte Carlo Simulations: Number of Iterations and Accuracy by William...needed. Do not return it to the originator. ARL-TN-0684 ● JULY 2015 US Army Research Laboratory Monte Carlo Simulations: Number

  12. Strain in the mesoscale kinetic Monte Carlo model for sintering

    DEFF Research Database (Denmark)

    Bjørk, Rasmus; Frandsen, Henrik Lund; Tikare, V.

    2014-01-01

    Shrinkage strains measured from microstructural simulations using the mesoscale kinetic Monte Carlo (kMC) model for solid state sintering are discussed. This model represents the microstructure using digitized discrete sites that are either grain or pore sites. The algorithm used to simulate...

  13. Thermodynamic properties of van der Waals fluids from Monte Carlo simulations and perturbative Monte Carlo theory.

    Science.gov (United States)

    Díez, A; Largo, J; Solana, J R

    2006-08-21

    Computer simulations have been performed for fluids with van der Waals potential, that is, hard spheres with attractive inverse power tails, to determine the equation of state and the excess energy. On the other hand, the first- and second-order perturbative contributions to the energy and the zero- and first-order perturbative contributions to the compressibility factor have been determined too from Monte Carlo simulations performed on the reference hard-sphere system. The aim was to test the reliability of this "exact" perturbation theory. It has been found that the results obtained from the Monte Carlo perturbation theory for these two thermodynamic properties agree well with the direct Monte Carlo simulations. Moreover, it has been found that results from the Barker-Henderson [J. Chem. Phys. 47, 2856 (1967)] perturbation theory are in good agreement with those from the exact perturbation theory.

  14. Non-Canonical Statistics of a Spin-Boson Model: Theory and Exact Monte-Carlo Simulations

    CERN Document Server

    Lee, Chee Kong; Gong, Jiangbin

    2012-01-01

    Equilibrium canonical distribution in statistical mechanics assumes weak system-bath coupling (SBC). In real physical situations this assumption can be invalid and equilibrium quantum statistics of the system may be non-canonical. By exploiting both polaron transformation and perturbation theory in a spin-boson model, an analytical treatment is advocated to study non-canonical statistics of a two-level system at arbitrary temperature and for arbitrary SBC strength, yielding theoretical results in agreement with exact Monte-Carlo simulations. In particular, the eigen-representation of system's reduced density matrix is used to quantify non-canonical statistics as well as the quantumness of the open system. For example, it is found that irrespective of SBC strength, non-canonical statistics enhances as temperature decreases but vanishes at high temperature.

  15. Atomistic Monte Carlo simulation of lipid membranes

    DEFF Research Database (Denmark)

    Wüstner, Daniel; Sklenar, Heinz

    2014-01-01

    , as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss the potential......Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction...... into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and bilayer patches...

  16. Atomistic Monte Carlo simulation of lipid membranes

    DEFF Research Database (Denmark)

    Wüstner, Daniel; Sklenar, Heinz

    2014-01-01

    Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction......, as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss the potential...... of local-move MC methods in combination with molecular dynamics simulations, for example, for studying multi-component lipid membranes containing cholesterol....

  17. Quasi-Monte Carlo methods for the Heston model

    OpenAIRE

    Jan Baldeaux; Dale Roberts

    2012-01-01

    In this paper, we discuss the application of quasi-Monte Carlo methods to the Heston model. We base our algorithms on the Broadie-Kaya algorithm, an exact simulation scheme for the Heston model. As the joint transition densities are not available in closed-form, the Linear Transformation method due to Imai and Tan, a popular and widely applicable method to improve the effectiveness of quasi-Monte Carlo methods, cannot be employed in the context of path-dependent options when the underlying pr...

  18. Modelling hadronic interactions in cosmic ray Monte Carlo generators

    Directory of Open Access Journals (Sweden)

    Pierog Tanguy

    2015-01-01

    Full Text Available Currently the uncertainty in the prediction of shower observables for different primary particles and energies is dominated by differences between hadronic interaction models. The LHC data on minimum bias measurements can be used to test Monte Carlo generators and these new constraints will help to reduce the uncertainties in air shower predictions. In this article, after a short introduction on air showers and Monte Carlo generators, we will show the results of the comparison between the updated version of high energy hadronic interaction models EPOS LHC and QGSJETII-04 with LHC data. Results for air shower simulations and their consequences on comparisons with air shower data will be discussed.

  19. Monte Carlo models of dust coagulation

    CERN Document Server

    Zsom, Andras

    2010-01-01

    The thesis deals with the first stage of planet formation, namely dust coagulation from micron to millimeter sizes in circumstellar disks. For the first time, we collect and compile the recent laboratory experiments on dust aggregates into a collision model that can be implemented into dust coagulation models. We put this model into a Monte Carlo code that uses representative particles to simulate dust evolution. Simulations are performed using three different disk models in a local box (0D) located at 1 AU distance from the central star. We find that the dust evolution does not follow the previously assumed growth-fragmentation cycle, but growth is halted by bouncing before the fragmentation regime is reached. We call this the bouncing barrier which is an additional obstacle during the already complex formation process of planetesimals. The absence of the growth-fragmentation cycle and the halted growth has two important consequences for planet formation. 1) It is observed that disk atmospheres are dusty thr...

  20. Coherent Scattering Imaging Monte Carlo Simulation

    Science.gov (United States)

    Hassan, Laila Abdulgalil Rafik

    Conventional mammography has poor contrast between healthy and cancerous tissues due to the small difference in attenuation properties. Coherent scatter potentially provides more information because interference of coherently scattered radiation depends on the average intermolecular spacing, and can be used to characterize tissue types. However, typical coherent scatter analysis techniques are not compatible with rapid low dose screening techniques. Coherent scatter slot scan imaging is a novel imaging technique which provides new information with higher contrast. In this work a simulation of coherent scatter was performed for slot scan imaging to assess its performance and provide system optimization. In coherent scatter imaging, the coherent scatter is exploited using a conventional slot scan mammography system with anti-scatter grids tilted at the characteristic angle of cancerous tissues. A Monte Carlo simulation was used to simulate the coherent scatter imaging. System optimization was performed across several parameters, including source voltage, tilt angle, grid distances, grid ratio, and shielding geometry. The contrast increased as the grid tilt angle increased beyond the characteristic angle for the modeled carcinoma. A grid tilt angle of 16 degrees yielded the highest contrast and signal to noise ratio (SNR). Also, contrast increased as the source voltage increased. Increasing grid ratio improved contrast at the expense of decreasing SNR. A grid ratio of 10:1 was sufficient to give a good contrast without reducing the intensity to a noise level. The optimal source to sample distance was determined to be such that the source should be located at the focal distance of the grid. A carcinoma lump of 0.5x0.5x0.5 cm3 in size was detectable which is reasonable considering the high noise due to the usage of relatively small number of incident photons for computational reasons. A further study is needed to study the effect of breast density and breast thickness

  1. Monte Carlo simulation of neutron scattering instruments

    Energy Technology Data Exchange (ETDEWEB)

    Seeger, P.A.; Daemen, L.L.; Hjelm, R.P. Jr.

    1998-12-01

    A code package consisting of the Monte Carlo Library MCLIB, the executing code MC{_}RUN, the web application MC{_}Web, and various ancillary codes is proposed as an open standard for simulation of neutron scattering instruments. The architecture of the package includes structures to define surfaces, regions, and optical elements contained in regions. A particle is defined by its vector position and velocity, its time of flight, its mass and charge, and a polarization vector. The MC{_}RUN code handles neutron transport and bookkeeping, while the action on the neutron within any region is computed using algorithms that may be deterministic, probabilistic, or a combination. Complete versatility is possible because the existing library may be supplemented by any procedures a user is able to code. Some examples are shown.

  2. Guideline of Monte Carlo calculation. Neutron/gamma ray transport simulation by Monte Carlo method

    CERN Document Server

    2002-01-01

    This report condenses basic theories and advanced applications of neutron/gamma ray transport calculations in many fields of nuclear energy research. Chapters 1 through 5 treat historical progress of Monte Carlo methods, general issues of variance reduction technique, cross section libraries used in continuous energy Monte Carlo codes. In chapter 6, the following issues are discussed: fusion benchmark experiments, design of ITER, experiment analyses of fast critical assembly, core analyses of JMTR, simulation of pulsed neutron experiment, core analyses of HTTR, duct streaming calculations, bulk shielding calculations, neutron/gamma ray transport calculations of the Hiroshima atomic bomb. Chapters 8 and 9 treat function enhancements of MCNP and MVP codes, and a parallel processing of Monte Carlo calculation, respectively. An important references are attached at the end of this report.

  3. Sensitivity of Monte Carlo simulations to input distributions

    Energy Technology Data Exchange (ETDEWEB)

    RamoRao, B. S.; Srikanta Mishra, S.; McNeish, J.; Andrews, R. W.

    2001-07-01

    The sensitivity of the results of a Monte Carlo simulation to the shapes and moments of the probability distributions of the input variables is studied. An economical computational scheme is presented as an alternative to the replicate Monte Carlo simulations and is explained with an illustrative example. (Author) 4 refs.

  4. Monte Carlo simulation of quantum Zeno effect in the brain

    CERN Document Server

    Georgiev, Danko

    2014-01-01

    Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple-well structure such as the voltage sensor in neuronal ion channels and performed Monte Carlo simulations of quantum Zeno effect exerted by the mind upon the brain in the presence or absence of environmental decoherence. The simulations unambiguously showed that the quantum Zeno effect breaks down for timescales greater than the brain decoherence time. To generalize the Monte Carlo simulation results for any n-level quantum system, we further analyzed the change of brain entropy due to the mind probing actions and proved ...

  5. A novel Monte Carlo approach to hybrid local volatility models

    NARCIS (Netherlands)

    A.W. van der Stoep (Anton); L.A. Grzelak (Lech Aleksander); C.W. Oosterlee (Cornelis)

    2017-01-01

    textabstractWe present in a Monte Carlo simulation framework, a novel approach for the evaluation of hybrid local volatility [Risk, 1994, 7, 18–20], [Int. J. Theor. Appl. Finance, 1998, 1, 61–110] models. In particular, we consider the stochastic local volatility model—see e.g. Lipton et al. [Quant.

  6. Forest canopy BRDF simulation using Monte Carlo method

    NARCIS (Netherlands)

    Huang, J.; Wu, B.; Zeng, Y.; Tian, Y.

    2006-01-01

    Monte Carlo method is a random statistic method, which has been widely used to simulate the Bidirectional Reflectance Distribution Function (BRDF) of vegetation canopy in the field of visible remote sensing. The random process between photons and forest canopy was designed using Monte Carlo method.

  7. Forest canopy BRDF simulation using Monte Carlo method

    NARCIS (Netherlands)

    Huang, J.; Wu, B.; Zeng, Y.; Tian, Y.

    2006-01-01

    Monte Carlo method is a random statistic method, which has been widely used to simulate the Bidirectional Reflectance Distribution Function (BRDF) of vegetation canopy in the field of visible remote sensing. The random process between photons and forest canopy was designed using Monte Carlo method.

  8. Two Dimensional Verification of the Dose Distribution of Gamma Knife Model C using Monte Carlo Simulation with a Virtual Source

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Tae-Hoon; Kim, Yong-Kyun; Lee, Cheol Ho; Son, Jaebum; Lee, Sangmin; Kim, Dong Geon; Choi, Joonbum; Jang, Jae Yeong [Hanyang University, Seoul (Korea, Republic of); Chung, Hyun-Tai [Seoul National University, Seoul (Korea, Republic of)

    2016-10-15

    Gamma Knife model C contains 201 {sup 60}Co sources located on a spherical surface, so that each beam is concentrated on the center of the sphere. In the last work, we simulated the Gamma Knife model C through Monte Carlo simulation code using Geant4. Instead of 201 multi-collimation system, we made one single collimation system that collects source parameter passing through the collimator helmet. Using the virtual source, we drastically reduced the simulation time to transport 201 gamma circle beams to the target. Gamma index has been widely used to compare two dose distributions in cancer radiotherapy. Gamma index pass rates were compared in two calculated results using the virtual source method and the original method and measured results obtained using radiocrhomic films. A virtual source method significantly reduces simulation time of a Gamma Knife Model C and provides equivalent absorbed dose distributions as that of the original method showing Gamma Index pass rate close to 100% under 1mm/3% criteria. On the other hand, it gives a little narrow dose distribution compared to the film measurement showing Gamma Index pass rate of 94%. More accurate and sophisticated examination on the accuracy of the simulation and film measurement is necessary.

  9. Monte Carlo simulations for plasma physics

    Energy Technology Data Exchange (ETDEWEB)

    Okamoto, M.; Murakami, S.; Nakajima, N.; Wang, W.X. [National Inst. for Fusion Science, Toki, Gifu (Japan)

    2000-07-01

    Plasma behaviours are very complicated and the analyses are generally difficult. However, when the collisional processes play an important role in the plasma behaviour, the Monte Carlo method is often employed as a useful tool. For examples, in neutral particle injection heating (NBI heating), electron or ion cyclotron heating, and alpha heating, Coulomb collisions slow down high energetic particles and pitch angle scatter them. These processes are often studied by the Monte Carlo technique and good agreements can be obtained with the experimental results. Recently, Monte Carlo Method has been developed to study fast particle transports associated with heating and generating the radial electric field. Further it is applied to investigating the neoclassical transport in the plasma with steep gradients of density and temperatures which is beyong the conventional neoclassical theory. In this report, we briefly summarize the researches done by the present authors utilizing the Monte Carlo method. (author)

  10. Stock Price Simulation Using Bootstrap and Monte Carlo

    Directory of Open Access Journals (Sweden)

    Pažický Martin

    2017-06-01

    Full Text Available In this paper, an attempt is made to assessment and comparison of bootstrap experiment and Monte Carlo experiment for stock price simulation. Since the stock price evolution in the future is extremely important for the investors, there is the attempt to find the best method how to determine the future stock price of BNP Paribas′ bank. The aim of the paper is define the value of the European and Asian option on BNP Paribas′ stock at the maturity date. There are employed four different methods for the simulation. First method is bootstrap experiment with homoscedastic error term, second method is blocked bootstrap experiment with heteroscedastic error term, third method is Monte Carlo simulation with heteroscedastic error term and the last method is Monte Carlo simulation with homoscedastic error term. In the last method there is necessary to model the volatility using econometric GARCH model. The main purpose of the paper is to compare the mentioned methods and select the most reliable. The difference between classical European option and exotic Asian option based on the experiment results is the next aim of tis paper.

  11. Modeling the effects and uncertainties of contaminated sediment remediation scenarios in a Norwegian fjord by Markov chain Monte Carlo simulation.

    Science.gov (United States)

    Saloranta, Tuomo M; Armitage, James M; Haario, Heikki; Naes, Kristoffer; Cousins, Ian T; Barton, David N

    2008-01-01

    Multimedia environmental fate models are useful tools to investigate the long-term impacts of remediation measures designed to alleviate potential ecological and human health concerns in contaminated areas. Estimating and communicating the uncertainties associated with the model simulations is a critical task for demonstrating the transparency and reliability of the results. The Extended Fourier Amplitude Sensitivity Test(Extended FAST) method for sensitivity analysis and Bayesian Markov chain Monte Carlo (MCMC) method for uncertainty analysis and model calibration have several advantages over methods typically applied for multimedia environmental fate models. Most importantly, the simulation results and their uncertainties can be anchored to the available observations and their uncertainties. We apply these techniques for simulating the historical fate of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) in the Grenland fjords, Norway, and for predicting the effects of different contaminated sediment remediation (capping) scenarios on the future levels of PCDD/Fs in cod and crab therein. The remediation scenario simulations show that a significant remediation effect can first be seen when significant portions of the contaminated sediment areas are cleaned up, and that increase in capping area leads to both earlier achievement of good fjord status and narrower uncertainty in the predicted timing for this.

  12. Melanin and blood concentration in a human skin model studied by multiple regression analysis: assessment by Monte Carlo simulation

    Science.gov (United States)

    Shimada, M.; Yamada, Y.; Itoh, M.; Yatagai, T.

    2001-09-01

    Measurement of melanin and blood concentration in human skin is needed in the medical and the cosmetic fields because human skin colour is mainly determined by the colours of melanin and blood. It is difficult to measure these concentrations in human skin because skin has a multi-layered structure and scatters light strongly throughout the visible spectrum. The Monte Carlo simulation currently used for the analysis of skin colour requires long calculation times and knowledge of the specific optical properties of each skin layer. A regression analysis based on the modified Beer-Lambert law is presented as a method of measuring melanin and blood concentration in human skin in a shorter period of time and with fewer calculations. The accuracy of this method is assessed using Monte Carlo simulations.

  13. Accelerated Monte Carlo simulations with restricted Boltzmann machines

    Science.gov (United States)

    Huang, Li; Wang, Lei

    2017-01-01

    Despite their exceptional flexibility and popularity, Monte Carlo methods often suffer from slow mixing times for challenging statistical physics problems. We present a general strategy to overcome this difficulty by adopting ideas and techniques from the machine learning community. We fit the unnormalized probability of the physical model to a feed-forward neural network and reinterpret the architecture as a restricted Boltzmann machine. Then, exploiting its feature detection ability, we utilize the restricted Boltzmann machine to propose efficient Monte Carlo updates to speed up the simulation of the original physical system. We implement these ideas for the Falicov-Kimball model and demonstrate an improved acceptance ratio and autocorrelation time near the phase transition point.

  14. Accelerate Monte Carlo Simulations with Restricted Boltzmann Machines

    CERN Document Server

    Huang, Li

    2016-01-01

    Despite their exceptional flexibility and popularity, the Monte Carlo methods often suffer from slow mixing times for challenging statistical physics problems. We present a general strategy to overcome this difficulty by adopting ideas and techniques from the machine learning community. We fit the unnormalized probability of the physical model to a feedforward neural network and reinterpret the architecture as a restricted Boltzmann machine. Then, exploiting its feature detection ability, we utilize the restricted Boltzmann machine for efficient Monte Carlo updates and to speed up the simulation of the original physical system. We implement these ideas for the Falicov-Kimball model and demonstrate improved acceptance ratio and autocorrelation time near the phase transition point.

  15. Comparison of radiance and polarization values observed in the Mediterranean Sea and simulated in a Monte Carlo model

    DEFF Research Database (Denmark)

    Adams, J.T.; Aas, E.; Højerslev, N.K.;

    2002-01-01

    Measurements of the radiance and degree of polarization made in 1971 in the Mediterranean Sea are presented along with the simulation of all observed quantities by a Monte Carlo technique. It is shown that our independent scattering treatment utilizing a Stokes vector formalism to describe...... the polarization state of the light field produces remarkably good agreement with those values measured in situ. (C) 2002 Optical Society of America...

  16. Monte Carlo Simulations of the Photospheric Process

    CERN Document Server

    Santana, Rodolfo; Hernandez, Roberto A; Kumar, Pawan

    2015-01-01

    We present a Monte Carlo (MC) code we wrote to simulate the photospheric process and to study the photospheric spectrum above the peak energy. Our simulations were performed with a photon to electron ratio $N_{\\gamma}/N_{e} = 10^{5}$, as determined by observations of the GRB prompt emission. We searched an exhaustive parameter space to determine if the photospheric process can match the observed high-energy spectrum of the prompt emission. If we do not consider electron re-heating, we determined that the best conditions to produce the observed high-energy spectrum are low photon temperatures and high optical depths. However, for these simulations, the spectrum peaks at an energy below 300 keV by a factor $\\sim 10$. For the cases we consider with higher photon temperatures and lower optical depths, we demonstrate that additional energy in the electrons is required to produce a power-law spectrum above the peak-energy. By considering electron re-heating near the photosphere, the spectrum for these simulations h...

  17. Parallel Monte Carlo Simulation of Aerosol Dynamics

    Directory of Open Access Journals (Sweden)

    Kun Zhou

    2014-02-01

    Full Text Available A highly efficient Monte Carlo (MC algorithm is developed for the numerical simulation of aerosol dynamics, that is, nucleation, surface growth, and coagulation. Nucleation and surface growth are handled with deterministic means, while coagulation is simulated with a stochastic method (Marcus-Lushnikov stochastic process. Operator splitting techniques are used to synthesize the deterministic and stochastic parts in the algorithm. The algorithm is parallelized using the Message Passing Interface (MPI. The parallel computing efficiency is investigated through numerical examples. Near 60% parallel efficiency is achieved for the maximum testing case with 3.7 million MC particles running on 93 parallel computing nodes. The algorithm is verified through simulating various testing cases and comparing the simulation results with available analytical and/or other numerical solutions. Generally, it is found that only small number (hundreds or thousands of MC particles is necessary to accurately predict the aerosol particle number density, volume fraction, and so forth, that is, low order moments of the Particle Size Distribution (PSD function. Accurately predicting the high order moments of the PSD needs to dramatically increase the number of MC particles.

  18. Parallel Monte Carlo simulation of aerosol dynamics

    KAUST Repository

    Zhou, K.

    2014-01-01

    A highly efficient Monte Carlo (MC) algorithm is developed for the numerical simulation of aerosol dynamics, that is, nucleation, surface growth, and coagulation. Nucleation and surface growth are handled with deterministic means, while coagulation is simulated with a stochastic method (Marcus-Lushnikov stochastic process). Operator splitting techniques are used to synthesize the deterministic and stochastic parts in the algorithm. The algorithm is parallelized using the Message Passing Interface (MPI). The parallel computing efficiency is investigated through numerical examples. Near 60% parallel efficiency is achieved for the maximum testing case with 3.7 million MC particles running on 93 parallel computing nodes. The algorithm is verified through simulating various testing cases and comparing the simulation results with available analytical and/or other numerical solutions. Generally, it is found that only small number (hundreds or thousands) of MC particles is necessary to accurately predict the aerosol particle number density, volume fraction, and so forth, that is, low order moments of the Particle Size Distribution (PSD) function. Accurately predicting the high order moments of the PSD needs to dramatically increase the number of MC particles. 2014 Kun Zhou et al.

  19. Calculation of dose distribution in compressible breast tissues using finite element modeling, Monte Carlo simulation and thermoluminescence dosimeters

    Science.gov (United States)

    Mohammadyari, Parvin; Faghihi, Reza; Mosleh-Shirazi, Mohammad Amin; Lotfi, Mehrzad; Rahim Hematiyan, Mohammad; Koontz, Craig; Meigooni, Ali S.

    2015-12-01

    Compression is a technique to immobilize the target or improve the dose distribution within the treatment volume during different irradiation techniques such as AccuBoost® brachytherapy. However, there is no systematic method for determination of dose distribution for uncompressed tissue after irradiation under compression. In this study, the mechanical behavior of breast tissue between compressed and uncompressed states was investigated. With that, a novel method was developed to determine the dose distribution in uncompressed tissue after irradiation of compressed breast tissue. Dosimetry was performed using two different methods, namely, Monte Carlo simulations using the MCNP5 code and measurements using thermoluminescent dosimeters (TLD). The displacement of the breast elements was simulated using a finite element model and calculated using ABAQUS software. From these results, the 3D dose distribution in uncompressed tissue was determined. The geometry of the model was constructed from magnetic resonance images of six different women volunteers. The mechanical properties were modeled by using the Mooney-Rivlin hyperelastic material model. Experimental dosimetry was performed by placing the TLD chips into the polyvinyl alcohol breast equivalent phantom. The results determined that the nodal displacements, due to the gravitational force and the 60 Newton compression forces (with 43% contraction in the loading direction and 37% expansion in the orthogonal direction) were determined. Finally, a comparison of the experimental data and the simulated data showed agreement within 11.5%  ±  5.9%.

  20. Predicting absorption and dispersion in acoustics by direct simulation Monte Carlo: Quantum and classical models for molecular relaxation.

    Science.gov (United States)

    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.

  1. Atomistic Monte Carlo simulation of lipid membranes.

    Science.gov (United States)

    Wüstner, Daniel; Sklenar, Heinz

    2014-01-24

    Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and bilayer patches. We use our recently devised chain breakage/closure (CBC) local move set in the bond-/torsion angle space with the constant-bond-length approximation (CBLA) for the phospholipid dipalmitoylphosphatidylcholine (DPPC). We demonstrate rapid conformational equilibration for a single DPPC molecule, as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss the potential of local-move MC methods in combination with molecular dynamics simulations, for example, for studying multi-component lipid membranes containing cholesterol.

  2. Atomistic Monte Carlo Simulation of Lipid Membranes

    Directory of Open Access Journals (Sweden)

    Daniel Wüstner

    2014-01-01

    Full Text Available Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC simulation of lipid membranes. We provide an introduction into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. In the second part, we demonstrate for a concrete example, how an atomistic local-move set can be implemented for MC simulations of phospholipid monomers and bilayer patches. We use our recently devised chain breakage/closure (CBC local move set in the bond-/torsion angle space with the constant-bond-length approximation (CBLA for the phospholipid dipalmitoylphosphatidylcholine (DPPC. We demonstrate rapid conformational equilibration for a single DPPC molecule, as assessed by calculation of molecular energies and entropies. We also show transition from a crystalline-like to a fluid DPPC bilayer by the CBC local-move MC method, as indicated by the electron density profile, head group orientation, area per lipid, and whole-lipid displacements. We discuss the potential of local-move MC methods in combination with molecular dynamics simulations, for example, for studying multi-component lipid membranes containing cholesterol.

  3. Monte Carlo simulation of depth-dose distribution in several organic models for boron neutron capture therapy

    Energy Technology Data Exchange (ETDEWEB)

    Matsumoto, T. [Atomic Energy Research Laboratory, Musashi Institute of Technology, 971 Ozenji, Asao-ku, Kawasaki-shi 215 0013 (Japan)], E-mail: mtetsuo@atom.musashi-tech.ac.jp

    2007-09-21

    Monte Carlo simulations are performed to evaluate depth-dose distributions for possible treatment of cancers by boron neutron capture therapy (BNCT). The ICRU computational model of ADAM and EVA was used as a phantom to simulate tumors at a depth of 5 cm in central regions of the lungs, liver and pancreas. Tumors of the prostate and osteosarcoma were also centered at the depth of 4.5 and 2.5 cm in the phantom models. The epithermal neutron beam from a research reactor was the primary neutron source for the MCNP calculation of the depth-dose distributions in those cancer models. For brain tumor irradiations, the whole-body dose was also evaluated. The MCNP simulations suggested that a lethal dose of 50 Gy to the tumors can be achieved without reaching the tolerance dose of 25 Gy to normal tissue. The whole-body phantom calculations also showed that the BNCT could be applied for brain tumors without significant damage to whole-body organs.

  4. Density-functional theory and Monte Carlo simulations of the phase behavior of a simple model liquid crystal

    Science.gov (United States)

    Giura, Stefano; Schoen, Martin

    2014-08-01

    We consider the phase behavior of a simple model of a liquid crystal by means of modified mean-field density-functional theory (MMF DFT) and Monte Carlo simulations in the grand canonical ensemble (GCEMC). The pairwise additive interactions between liquid-crystal molecules are modeled via a Lennard-Jones potential in which the attractive contribution depends on the orientation of the molecules. We derive the form of this orientation dependence through an expansion in terms of rotational invariants. Our MMF DFT predicts two topologically different phase diagrams. At weak to intermediate coupling of the orientation dependent attraction, there is a discontinuous isotropic-nematic liquid-liquid phase transition in addition to the gas-isotropic liquid one. In the limit of strong coupling, the gas-isotropic liquid critical point is suppressed in favor of a fluid- (gas- or isotropic-) nematic phase transition which is always discontinuous. By considering three representative isotherms in parallel GCEMC simulations, we confirm the general topology of the phase diagram predicted by MMF DFT at intermediate coupling strength. From the combined MMF DFT-GCEMC approach, we conclude that the isotropic-nematic phase transition is very weakly first order, thus confirming earlier computer simulation results for the same model [see M. Greschek and M. Schoen, Phys. Rev. E 83, 011704 (2011), 10.1103/PhysRevE.83.011704].

  5. Monte Carlo Simulations of Arterial Imaging with Optical Coherence Tomography

    Energy Technology Data Exchange (ETDEWEB)

    Amendt, P.; Estabrook, K.; Everett, M.; London, R.A.; Maitland, D.; Zimmerman, G.; Colston, B.; da Silva, L.; Sathyam, U.

    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 spherical 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.

  6. The Monte Carlo Simulation Method for System Reliability and Risk Analysis

    CERN Document Server

    Zio, Enrico

    2013-01-01

    Monte Carlo simulation is one of the best tools for performing realistic analysis of complex systems as it allows most of the limiting assumptions on system behavior to be relaxed. The Monte Carlo Simulation Method for System Reliability and Risk Analysis comprehensively illustrates the Monte Carlo simulation method and its application to reliability and system engineering. Readers are given a sound understanding of the fundamentals of Monte Carlo sampling and simulation and its application for realistic system modeling.   Whilst many of the topics rely on a high-level understanding of calculus, probability and statistics, simple academic examples will be provided in support to the explanation of the theoretical foundations to facilitate comprehension of the subject matter. Case studies will be introduced to provide the practical value of the most advanced techniques.   This detailed approach makes The Monte Carlo Simulation Method for System Reliability and Risk Analysis a key reference for senior undergra...

  7. Monte Carlo simulations for focusing elliptical guides

    Energy Technology Data Exchange (ETDEWEB)

    Valicu, Roxana [FRM2 Garching, Muenchen (Germany); Boeni, Peter [E20, TU Muenchen (Germany)

    2009-07-01

    The aim of the Monte Carlo simulations using McStas Programme was to improve the focusing of the neutron beam existing at PGAA (FRM II) by prolongation of the existing elliptic guide (coated now with supermirrors with m=3) with a new part. First we have tried with an initial length of the additional guide of 7,5cm and coatings for the neutron guide of supermirrors with m=4,5 and 6. The gain (calculated by dividing the intensity in the focal point after adding the guide by the intensity at the focal point with the initial guide) obtained for this coatings indicated that a coating with m=5 would be appropriate for a first trial. The next step was to vary the length of the additional guide for this m value and therefore choosing the appropriate length for the maximal gain. With the m value and the length of the guide fixed we have introduced an aperture 1 cm before the focal point and we have varied the radius of this aperture in order to obtain a focused beam. We have observed a dramatic decrease in the size of the beam in the focal point after introducing this aperture. The simulation results, the gains obtained and the evolution of the beam size will be presented.

  8. Estimating return period of landslide triggering by Monte Carlo simulation

    Science.gov (United States)

    Peres, D. J.; Cancelliere, A.

    2016-10-01

    Assessment of landslide hazard is a crucial step for landslide mitigation planning. Estimation of the return period of slope instability represents a quantitative method to map landslide triggering hazard on a catchment. The most common approach to estimate return periods consists in coupling a triggering threshold equation, derived from an hydrological and slope stability process-based model, with a rainfall intensity-duration-frequency (IDF) curve. Such a traditional approach generally neglects the effect of rainfall intensity variability within events, as well as the variability of initial conditions, which depend on antecedent rainfall. We propose a Monte Carlo approach for estimating the return period of shallow landslide triggering which enables to account for both variabilities. Synthetic hourly rainfall-landslide data generated by Monte Carlo simulations are analysed to compute return periods as the mean interarrival time of a factor of safety less than one. Applications are first conducted to map landslide triggering hazard in the Loco catchment, located in highly landslide-prone area of the Peloritani Mountains, Sicily, Italy. Then a set of additional simulations are performed in order to evaluate the traditional IDF-based method by comparison with the Monte Carlo one. Results show that return period is affected significantly by variability of both rainfall intensity within events and of initial conditions, and that the traditional IDF-based approach may lead to an overestimation of the return period of landslide triggering, or, in other words, a non-conservative assessment of landslide hazard.

  9. A New Approach to Monte Carlo Simulations in Statistical Physics

    Science.gov (United States)

    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).

  10. Monte Carlo simulations of the NIMROD diffractometer

    Energy Technology Data Exchange (ETDEWEB)

    Botti, A. [University of Roma TRE, Rome (Italy)]. E-mail: botti@fis.uniroma3.it; Ricci, M.A. [University of Roma TRE, Rome (Italy); Bowron, D.T. [ISIS-Rutherford Appleton Laboratory, Chilton (United Kingdom); Soper, A.K. [ISIS-Rutherford Appleton Laboratory, Chilton (United Kingdom)

    2006-11-15

    The near and intermediate range order diffractometer (NIMROD) has been selected as a day one instrument on the second target station at ISIS. Uniquely, NIMROD will provide continuous access to particle separations ranging from the interatomic (<1A) to the mesoscopic (<300A). This instrument is mainly designed for structural investigations, although the possibility of putting a Fermi chopper (and corresponding NIMONIC chopper) in the incident beam line, will potentially allow the performance of low resolution inelastic scattering measurements. The performance characteristics of the TOF diffractometer have been simulated by means of a series of Monte Carlo calculations. In particular, the flux as a function of the transferred momentum Q as well as the resolution in Q and transferred energy have been estimated. Moreover, the possibility of including a honeycomb collimator in order to achieve better resolution has been tested. Here, we want to present the design of this diffractometer that will bridge the gap between wide- and small-angle neutron scattering experiments.

  11. Warranty optimisation based on the prediction of costs to the manufacturer using neural network model and Monte Carlo simulation

    Science.gov (United States)

    Stamenkovic, Dragan D.; Popovic, Vladimir M.

    2015-02-01

    Warranty is a powerful marketing tool, but it always involves additional costs to the manufacturer. In order to reduce these costs and make use of warranty's marketing potential, the manufacturer needs to master the techniques for warranty cost prediction according to the reliability characteristics of the product. In this paper a combination free replacement and pro rata warranty policy is analysed as warranty model for one type of light bulbs. Since operating conditions have a great impact on product reliability, they need to be considered in such analysis. A neural network model is used to predict light bulb reliability characteristics based on the data from the tests of light bulbs in various operating conditions. Compared with a linear regression model used in the literature for similar tasks, the neural network model proved to be a more accurate method for such prediction. Reliability parameters obtained in this way are later used in Monte Carlo simulation for the prediction of times to failure needed for warranty cost calculation. The results of the analysis make possible for the manufacturer to choose the optimal warranty policy based on expected product operating conditions. In such a way, the manufacturer can lower the costs and increase the profit.

  12. A Monte Carlo simulation model for assessing the risk of introduction of Gyrodactylus salaris to the Tana river, Norway.

    Science.gov (United States)

    Paisley, L G; Karlsen, E; Jarp, J; Mo, T A

    1999-07-30

    The Tana river in northern Norway, the most productive salmon river in Europe, is free of Gyrodactylus salaris. Currently there is one salmon farm in operation on the Tana fjord. Because of the strong association between stocking of rivers with salmon and infestations with G. salaris there is national and international concern that the existing farm might lead to the introduction of the parasite to the Tana river. In response to these concerns a quantitative analysis of the risk of introduction of G. salaris to the Tana river was undertaken. A scenario tree, the Monte Carlo simulation model and results of the simulations including sensitivity analyses are presented and discussed. Results show that the probability of introduction of G. salaris to the Tana river via transfer of smolt to the existing salmon farm is extremely low primarily due to the low probability that the transferred smolt become infested. The total risk was very sensitive to changes in the salinity of the water at the sea site.

  13. Monte Carlo simulation of neutron scattering instruments

    Energy Technology Data Exchange (ETDEWEB)

    Seeger, P.A.

    1995-12-31

    A library of Monte Carlo subroutines has been developed for the purpose of design of neutron scattering instruments. Using small-angle scattering as an example, the philosophy and structure of the library are described and the programs are used to compare instruments at continuous wave (CW) and long-pulse spallation source (LPSS) neutron facilities. The Monte Carlo results give a count-rate gain of a factor between 2 and 4 using time-of-flight analysis. This is comparable to scaling arguments based on the ratio of wavelength bandwidth to resolution width.

  14. Monte Carlo simulation of proton track structure in biological matter

    Science.gov (United States)

    Quinto, Michele A.; Monti, Juan M.; Weck, Philippe F.; Fojón, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.; Senot, Philippe; Champion, Christophe

    2017-05-01

    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 - where the main collisional processes are described by means of an extensive set of ab initio differential and total cross sections. Contribution to the Topical Issue "Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces", edited by A.N. Grum-Grzhimailo, E.V. Gryzlova, Yu V. Popov, and A.V. Solov'yov.

  15. Monte Carlo Simulation for Statistical Decay of Compound Nucleus

    Directory of Open Access Journals (Sweden)

    Chadwick M.B.

    2012-02-01

    Full Text Available We perform Monte Carlo simulations for neutron and γ-ray emissions from a compound nucleus based on the Hauser-Feshbach statistical theory. This Monte Carlo Hauser-Feshbach (MCHF method calculation, which gives us correlated information between emitted particles and γ-rays. It will be a powerful tool in many applications, as nuclear reactions can be probed in a more microscopic way. We have been developing the MCHF code, CGM, which solves the Hauser-Feshbach theory with the Monte Carlo method. The code includes all the standard models that used in a standard Hauser-Feshbach code, namely the particle transmission generator, the level density module, interface to the discrete level database, and so on. CGM can emit multiple neutrons, as long as the excitation energy of the compound nucleus is larger than the neutron separation energy. The γ-ray competition is always included at each compound decay stage, and the angular momentum and parity are conserved. Some calculations for a fission fragment 140Xe are shown as examples of the MCHF method, and the correlation between the neutron and γ-ray is discussed.

  16. One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte-Carlo simulations

    Science.gov (United States)

    Patrone, Paul; Einstein, T. L.; Margetis, Dionisios

    2011-03-01

    We study a 1+1D, stochastic, Burton-Cabrera-Frank (BCF) model of interacting steps fluctuating on a vicinal crystal. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. Our goal is to formulate and validate a self-consistent mean-field (MF) formalism to approximately solve the system of coupled, nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. We derive formulas for the time-dependent terrace width distribution (TWD) and its steady-state limit. By comparison with kinetic Monte-Carlo simulations, we show that our MF formalism improves upon models in which step interactions are linearized. We also indicate how fitting parameters of our steady state MF TWD may be used to determine the mass transport regime and step interaction energy of certain experimental systems. PP and TLE supported by NSF MRSEC under Grant DMR 05-20471 at U. of Maryland; DM supported by NSF under Grant DMS 08-47587.

  17. One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte Carlo simulations

    Science.gov (United States)

    Patrone, Paul N.; Einstein, T. L.; Margetis, Dionisios

    2010-12-01

    We study analytically and numerically a one-dimensional model of interacting line defects (steps) fluctuating on a vicinal crystal. Our goal is to formulate and validate analytical techniques for approximately solving systems of coupled nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. In our analytical approach, the starting point is the Burton-Cabrera-Frank (BCF) model by which step motion is driven by diffusion of adsorbed atoms on terraces and atom attachment-detachment at steps. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. By including Gaussian white noise to the equations of motion for terrace widths, we formulate large systems of SDEs under different choices of diffusion coefficients for the noise. We simplify this description via (i) perturbation theory and linearization of the step interactions and, alternatively, (ii) a mean-field (MF) approximation whereby widths of adjacent terraces are replaced by a self-consistent field but nonlinearities in step interactions are retained. We derive simplified formulas for the time-dependent terrace-width distribution (TWD) and its steady-state limit. Our MF analytical predictions for the TWD compare favorably with kinetic Monte Carlo simulations under the addition of a suitably conservative white noise in the BCF equations.

  18. Fast vectorized algorithm for the Monte Carlo Simulation of the Random Field Ising Model

    CERN Document Server

    Rieger, H

    1992-01-01

    An algoritm for the simulation of the 3--dimensional random field Ising model with a binary distribution of the random fields is presented. It uses multi-spin coding and simulates 64 physically different systems simultaneously. On one processor of a Cray YMP it reaches a speed of 184 Million spin updates per second. For smaller field strength we present a version of the algorithm that can perform 242 Million spin updates per second on the same machine.

  19. Determination of the in-plane anisotropy field in hexagonal systems via rotational magnetization: Theoretical model and Monte Carlo simulations

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The magnetic anisotropy field in thin films with in-plane uniaxial anisotropy can be deduced from the VSM magnetization curves measured in magnetic fields of constant magnitudes. This offers a new possibility of applying rotational magnetization curves to determine the firstand second-order anisotropy constant in these films. In this paper we report a theoretical derivation of rotational magnetization curve in hexagonal crystal system with easy-plane anisotropy based on the principle of the minimum total energy. This model is applied to calculate and analyze the rotational magnetization process for magnetic spherical particles with hexagonal easy-plane anisotropy when rotating the external magnetic field in the basal plane. The theoretical calculations are consistent with Monte Carlo simulation results. It is found that to well reproduce experimental curves, the effect of coercive force on the magnetization reversal process should be fully considered when the intensity of the external field is much weaker than that of the anisotropy field. Our research proves that the rotational magnetization curve from VSM measurement provides an effective access to analyze the in-plane anisotropy constant K3 in hexagonal compounds, and the suitable experimental condition to measure K3 is met when the ratio of the magnitude of the external field to that of the anisotropy field is around 0.2.

  20. Determination of the in-plane anisotropy field in hexagonal systems via rotational magnetization: Theoretical model and Monte Carlo simulations

    Institute of Scientific and Technical Information of China (English)

    WANG AiMin; PANG Hua

    2009-01-01

    The magnetic anisotropy field in thin films with in-plane uniaxial anisotropy can be deduced from the VSM magnetization curves measured in magnetic fields of constant magnitudes. This offers a new possibility of applying rotational magnetization curves to determine the first- and second-order ani-aotropy constant in these films. In this paper we report a theoretical derivation of rotational magnetiza-tion curve in hexagonal crystal system with easy-plane anisotropy based on the principle of the minimum total energy. This model is applied to calculate and analyze the rotational magnetization process for magnetic spherical particles with hexagonal easy-plane anisotropy when rotating the external magnetic field in the basal plane. The theoretical calculations are consistent with Monte Carlo simulation results. It is found that to well reproduce experimental curves, the effect of coercive force on the magnetization reversal process should be fully considered when the intensity of the ex-ternal field is much weaker than that of the anisotropy field. Our research proves that the rotational magnetization curve from VSM measurement provides an effective access to analyze the in-plane anisotropy constant K3 in hexagonal compounds, and the suitable experimental condition to measure K3 is met when the ratio of the magnitude of the external field to that of the anisotropy field is around 0.2.

  1. MONTE CARLO SIMULATION OF CHARGED PARTICLE IN AN ELECTRONEGATIVE PLASMA

    Directory of Open Access Journals (Sweden)

    L SETTAOUTI

    2003-12-01

    Full Text Available Interest in radio frequency (rf discharges has grown tremendously in recent years due to their importance in microelectronic technologies. Especially interesting are the properties of discharges in electronegative gases which are most frequently used for technological applications. Monte Carlo simulation have become increasingly important as a simulation tool particularly in the area of plasma physics. In this work, we present some detailed properties of rf plasmas obtained by Monte Carlo simulation code, in SF6

  2. Assessment of high-fidelity collision models in the direct simulation Monte Carlo method

    Science.gov (United States)

    Weaver, Andrew B.

    Advances in computer technology over the decades has allowed for more complex physics to be modeled in the DSMC method. Beginning with the first paper on DSMC in 1963, 30,000 collision events per hour were simulated using a simple hard sphere model. Today, more than 10 billion collision events can be simulated per hour for the same problem. Many new and more physically realistic collision models such as the Lennard-Jones potential and the forced harmonic oscillator model have been introduced into DSMC. However, the fact that computer resources are more readily available and higher-fidelity models have been developed does not necessitate their usage. It is important to understand how such high-fidelity models affect the output quantities of interest in engineering applications. The effect of elastic and inelastic collision models on compressible Couette flow, ground-state atomic oxygen transport properties, and normal shock waves have therefore been investigated. Recommendations for variable soft sphere and Lennard-Jones model parameters are made based on a critical review of recent ab-initio calculations and experimental measurements of transport properties.

  3. Comparison Between Linear and Nonlinear Models of Mixed Pixels in Remote Sensing Satellite Images Based on Cierniewski Surface BRDF Model by Means of Monte Carlo Ray Tracing Simulation

    Directory of Open Access Journals (Sweden)

    Kohei Arai

    2013-04-01

    Full Text Available Comparative study on linear and nonlinear mixed pixel models of which pixels in remote sensing satellite images is composed with plural ground cover materials mixed together, is conducted for remote sensing satellite image analysis. The mixed pixel models are based on Cierniewski of ground surface reflectance model. The comparative study is conducted by using of Monte Carlo Ray Tracing: MCRT simulations. Through simulation study, the difference between linear and nonlinear mixed pixel models is clarified. Also it is found that the simulation model is validated.

  4. Kinetic Monte Carlo Simulation of the oscillatory catalytic CO oxidation using a modified Ziff-Gulari-Barshad model

    Science.gov (United States)

    Sinha, Indrajit; Mukherjee, Ashim K.

    2014-03-01

    The oxidation of CO on Pt-group metal surfaces has attracted widespread attention since a long time due to its interesting oscillatory kinetics and spatiotemporal behavior. The use of STM in conjunction with other experimental data has confirmed the validity of the surface reconstruction (SR) model under low pressure and the more recent surface oxide (SO) model which is possible under sub-atmospheric pressure conditions [1]. In the SR model the surface is periodically reconstructed below a certain low critical CO-coverage and this reconstruction is lifted above a second, higher critical CO-coverage. Alternatively the SO model proposes periodic switching between a low-reactivity metallic surface and a high-reactivity oxide surface. Here we present an overview of our recent kinetic Monte Carlo (KMC) simulation studies on the oscillatory kinetics of surface catalyzed CO oxidation. Different modifications of the lattice gas Ziff-Gulari-Barshad (ZGB) model have been utilized or proposed for this purpose. First we present the effect of desorption on the ZGB reactive to poisoned irreversible phase transition in the SR model. Next we discuss our recent research on KMC simulation of the SO model. The ZGB framework is utilized to propose a new model incorporating not only the standard Langmuir-Hinshelwood (LH) mechanism, but also introducing the Mars-van Krevelen (MvK) mechanism for the surface oxide phase [5]. Phase diagrams, which are plots between long time averages of various oscillating quantities against the normalized CO pressure, show two or three transitions depending on the CO coverage critical threshold (CT) value beyond which all adsorbed oxygen atoms are converted to surface oxide.

  5. Monte Carlo simulation of large electron fields

    Science.gov (United States)

    Faddegon, Bruce A.; Perl, Joseph; Asai, Makoto

    2008-03-01

    Two Monte Carlo systems, EGSnrc and Geant4, the latter with two different 'physics lists,' were used to calculate dose distributions in large electron fields used in radiotherapy. Source and geometry parameters were adjusted to match calculated results to measurement. Both codes were capable of accurately reproducing the measured dose distributions of the six electron beams available on the accelerator. Depth penetration matched the average measured with a diode and parallel-plate chamber to 0.04 cm or better. Calculated depth dose curves agreed to 2% with diode measurements in the build-up region, although for the lower beam energies there was a discrepancy of up to 5% in this region when calculated results are compared to parallel-plate measurements. Dose profiles at the depth of maximum dose matched to 2-3% in the central 25 cm of the field, corresponding to the field size of the largest applicator. A 4% match was obtained outside the central region. The discrepancy observed in the bremsstrahlung tail in published results that used EGS4 is no longer evident. Simulations with the different codes and physics lists used different source energies, incident beam angles, thicknesses of the primary foils, and distance between the primary and secondary foil. The true source and geometry parameters were not known with sufficient accuracy to determine which parameter set, including the energy of the source, was closest to the truth. These results underscore the requirement for experimental benchmarks of depth penetration and electron scatter for beam energies and foils relevant to radiotherapy.

  6. Corruption of accuracy and efficiency of Markov chain Monte Carlo simulation by inaccurate numerical implementation of conceptual hydrologic models

    Science.gov (United States)

    Schoups, G.; Vrugt, J. A.; Fenicia, F.; van de Giesen, N. C.

    2010-10-01

    Conceptual rainfall-runoff models have traditionally been applied without paying much attention to numerical errors induced by temporal integration of water balance dynamics. Reliance on first-order, explicit, fixed-step integration methods leads to computationally cheap simulation models that are easy to implement. Computational speed is especially desirable for estimating parameter and predictive uncertainty using Markov chain Monte Carlo (MCMC) methods. Confirming earlier work of Kavetski et al. (2003), we show here that the computational speed of first-order, explicit, fixed-step integration methods comes at a cost: for a case study with a spatially lumped conceptual rainfall-runoff model, it introduces artificial bimodality in the marginal posterior parameter distributions, which is not present in numerically accurate implementations of the same model. The resulting effects on MCMC simulation include (1) inconsistent estimates of posterior parameter and predictive distributions, (2) poor performance and slow convergence of the MCMC algorithm, and (3) unreliable convergence diagnosis using the Gelman-Rubin statistic. We studied several alternative numerical implementations to remedy these problems, including various adaptive-step finite difference schemes and an operator splitting method. Our results show that adaptive-step, second-order methods, based on either explicit finite differencing or operator splitting with analytical integration, provide the best alternative for accurate and efficient MCMC simulation. Fixed-step or adaptive-step implicit methods may also be used for increased accuracy, but they cannot match the efficiency of adaptive-step explicit finite differencing or operator splitting. Of the latter two, explicit finite differencing is more generally applicable and is preferred if the individual hydrologic flux laws cannot be integrated analytically, as the splitting method then loses its advantage.

  7. Public Infrastructure for Monte Carlo Simulation: publicMC@BATAN

    CERN Document Server

    Waskita, A A; Akbar, Z; Handoko, L T; 10.1063/1.3462759

    2010-01-01

    The first cluster-based public computing for Monte Carlo simulation in Indonesia is introduced. The system has been developed to enable public to perform Monte Carlo simulation on a parallel computer through an integrated and user friendly dynamic web interface. The beta version, so called publicMC@BATAN, has been released and implemented for internal users at the National Nuclear Energy Agency (BATAN). In this paper the concept and architecture of publicMC@BATAN are presented.

  8. Phase-coexistence simulations of fluid mixtures by the Markov Chain Monte Carlo method using single-particle models

    KAUST Repository

    Li, Jun

    2013-09-01

    We present a single-particle Lennard-Jones (L-J) model for CO2 and N2. Simplified L-J models for other small polyatomic molecules can be obtained following the methodology described herein. The phase-coexistence diagrams of single-component systems computed using the proposed single-particle models for CO2 and N2 agree well with experimental data over a wide range of temperatures. These diagrams are computed using the Markov Chain Monte Carlo method based on the Gibbs-NVT ensemble. This good agreement validates the proposed simplified models. That is, with properly selected parameters, the single-particle models have similar accuracy in predicting gas-phase properties as more complex, state-of-the-art molecular models. To further test these single-particle models, three binary mixtures of CH4, CO2 and N2 are studied using a Gibbs-NPT ensemble. These results are compared against experimental data over a wide range of pressures. The single-particle model has similar accuracy in the gas phase as traditional models although its deviation in the liquid phase is greater. Since the single-particle model reduces the particle number and avoids the time-consuming Ewald summation used to evaluate Coulomb interactions, the proposed model improves the computational efficiency significantly, particularly in the case of high liquid density where the acceptance rate of the particle-swap trial move increases. We compare, at constant temperature and pressure, the Gibbs-NPT and Gibbs-NVT ensembles to analyze their performance differences and results consistency. As theoretically predicted, the agreement between the simulations implies that Gibbs-NVT can be used to validate Gibbs-NPT predictions when experimental data is not available. © 2013 Elsevier Inc.

  9. Molecular Modeling and Monte Carlo Simulation of Concentrated Aqueous Alkali Halide Solutions at 25 C.

    Science.gov (United States)

    Llano-Restrepo, Mario Andres

    A study of concentrated aqueous alkali halide solutions is made at the molecular level, through modeling and computer simulation of their structural and thermodynamic properties. It is found that the HNC approximation is the best integral equation theory to predict such properties within the framework of the primitive model (PM). The intrinsic limitations of the PM in describing ionic association and hydration effects are addressed and discussed in order to emphasize the need for explicitly including the water molecules in the treatment of aqueous electrolyte solutions by means of a civilized model (CM). As a step toward developing a CM as simple as possible, it is shown that a modified version of the SPC model of liquid water in which the Lennard-Jones interaction between intermolecular oxygen sites is replaced by a hard core interaction, is still successful enough to predict the degree of hydrogen bonding of real water. A simple civilized model (SCM) (in which the ions are treated as hard spheres interacting through Coulombic potentials and the water molecules are simulated using the simplified SPC model) is introduced in order to study the changes in the structural features of various aqueous alkali halide solutions upon varying both the concentration and the size of the ions. Both cations and anions are found to be solvated by the water molecules at expense of a breakdown in the hydrogen-bonded water network. Hydration numbers are reported for the first time for NaBr and KBr, and the first simulation -based estimates for LiBr, NaI and KI are also obtained. In several cases, values of the hydration numbers based on the SCM are found to be in excellent agreement with available experimental results obtained from x-ray diffraction measurements. Finally, it is shown that a neoprimitive model (NPM) can be developed by incorporating some of the structural features seen in the SCM into the short-range part of the PM interionic potential via a shielded square well whose

  10. A Monte Carlo pencil beam scanning model for proton treatment plan simulation using GATE/GEANT4

    Energy Technology Data Exchange (ETDEWEB)

    Grevillot, L; Freud, N; Sarrut, D [Universite de Lyon, CREATIS, CNRS UMR5220, Inserm U1044, INSA-Lyon, Universite Lyon 1, Centre Leon Berard, Lyon (France); Bertrand, D; Dessy, F, E-mail: loic.grevillot@creatis.insa-lyon.fr [IBA, B-1348, Louvain-la Neuve (Belgium)

    2011-08-21

    This work proposes a generic method for modeling scanned ion beam delivery systems, without simulation of the treatment nozzle and based exclusively on beam data library (BDL) measurements required for treatment planning systems (TPS). To this aim, new tools dedicated to treatment plan simulation were implemented in the Gate Monte Carlo platform. The method was applied to a dedicated nozzle from IBA for proton pencil beam scanning delivery. Optical and energy parameters of the system were modeled using a set of proton depth-dose profiles and spot sizes measured at 27 therapeutic energies. For further validation of the beam model, specific 2D and 3D plans were produced and then measured with appropriate dosimetric tools. Dose contributions from secondary particles produced by nuclear interactions were also investigated using field size factor experiments. Pristine Bragg peaks were reproduced with 0.7 mm range and 0.2 mm spot size accuracy. A 32 cm range spread-out Bragg peak with 10 cm modulation was reproduced with 0.8 mm range accuracy and a maximum point-to-point dose difference of less than 2%. A 2D test pattern consisting of a combination of homogeneous and high-gradient dose regions passed a 2%/2 mm gamma index comparison for 97% of the points. In conclusion, the generic modeling method proposed for scanned ion beam delivery systems was applicable to an IBA proton therapy system. The key advantage of the method is that it only requires BDL measurements of the system. The validation tests performed so far demonstrated that the beam model achieves clinical performance, paving the way for further studies toward TPS benchmarking. The method involves new sources that are available in the new Gate release V6.1 and could be further applied to other particle therapy systems delivering protons or other types of ions like carbon.

  11. Suppression of the initial transient in Monte Carlo criticality simulations; Suppression du regime transitoire initial des simulations Monte-Carlo de criticite

    Energy Technology Data Exchange (ETDEWEB)

    Richet, Y

    2006-12-15

    Criticality Monte Carlo calculations aim at estimating the effective multiplication factor (k-effective) for a fissile system through iterations simulating neutrons propagation (making a Markov chain). Arbitrary initialization of the neutron population can deeply bias the k-effective estimation, defined as the mean of the k-effective computed at each iteration. A simplified model of this cycle k-effective sequence is built, based on characteristics of industrial criticality Monte Carlo calculations. Statistical tests, inspired by Brownian bridge properties, are designed to discriminate stationarity of the cycle k-effective sequence. The initial detected transient is, then, suppressed in order to improve the estimation of the system k-effective. The different versions of this methodology are detailed and compared, firstly on a plan of numerical tests fitted on criticality Monte Carlo calculations, and, secondly on real criticality calculations. Eventually, the best methodologies observed in these tests are selected and allow to improve industrial Monte Carlo criticality calculations. (author)

  12. Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations

    Science.gov (United States)

    Greco, Cristina; Jiang, Ying; Chen, Jeff Z. Y.; Kremer, Kurt; Daoulas, Kostas Ch.

    2016-11-01

    Self Consistent Field (SCF) theory serves as an efficient tool for studying mesoscale structure and thermodynamics of polymeric liquid crystals (LC). We investigate how some of the intrinsic approximations of SCF affect the description of the thermodynamics of polymeric LC, using a coarse-grained model. Polymer nematics are represented as discrete worm-like chains (WLC) where non-bonded interactions are defined combining an isotropic repulsive and an anisotropic attractive Maier-Saupe (MS) potential. The range of the potentials, σ, controls the strength of correlations due to non-bonded interactions. Increasing σ (which can be seen as an increase of coarse-graining) while preserving the integrated strength of the potentials reduces correlations. The model is studied with particle-based Monte Carlo (MC) simulations and SCF theory which uses partial enumeration to describe discrete WLC. In MC simulations the Helmholtz free energy is calculated as a function of strength of MS interactions to obtain reference thermodynamic data. To calculate the free energy of the nematic branch with respect to the disordered melt, we employ a special thermodynamic integration (TI) scheme invoking an external field to bypass the first-order isotropic-nematic transition. Methodological aspects which have not been discussed in earlier implementations of the TI to LC are considered. Special attention is given to the rotational Goldstone mode. The free-energy landscape in MC and SCF is directly compared. For moderate σ the differences highlight the importance of local non-bonded orientation correlations between segments, which SCF neglects. Simple renormalization of parameters in SCF cannot compensate the missing correlations. Increasing σ reduces correlations and SCF reproduces well the free energy in MC simulations.

  13. Monte Carlo simulation of charge mediated magnetoelectricity in multiferroic bilayers

    Energy Technology Data Exchange (ETDEWEB)

    Ortiz-Álvarez, H.H. [Universidad de Caldas, Manizales (Colombia); Universidad Nacional de Colombia Sede Manizales, Manizales, Caldas (Colombia); Bedoya-Hincapié, C.M. [Universidad Nacional de Colombia Sede Manizales, Manizales, Caldas (Colombia); Universidad Santo Tomás, Bogotá (Colombia); Restrepo-Parra, E., E-mail: erestrepopa@unal.edu.co [Universidad Nacional de Colombia Sede Manizales, Manizales, Caldas (Colombia)

    2014-12-01

    Simulations of a bilayer ferroelectric/ferromagnetic multiferroic system were carried out, based on the Monte Carlo method and Metropolis dynamics. A generic model was implemented with a Janssen-like Hamiltonian, taking into account magnetoelectric interactions due to charge accumulation at the interface. Two different magnetic exchange constants were considered for accumulation and depletion states. Several screening lengths were also included. Simulations exhibit considerable magnetoelectric effects not only at low temperature, but also at temperature near to the transition point of the ferromagnetic layer. The results match experimental observations for this kind of structure and mechanism.

  14. Multi-GPU Accelerated Multi-Spin Monte Carlo Simulations of the 2D Ising Model

    CERN Document Server

    Block, Benjamin; Preis, Tobias; 10.1016/j.cpc.2010.05.005

    2010-01-01

    A modern graphics processing unit (GPU) is able to perform massively parallel scientific computations at low cost. We extend our implementation of the checkerboard algorithm for the two dimensional Ising model [T. Preis et al., J. Comp. Phys. 228, 4468 (2009)] in order to overcome the memory limitations of a single GPU which enables us to simulate significantly larger systems. Using multi-spin coding techniques, we are able to accelerate simulations on a single GPU by factors up to 35 compared to an optimized single Central Processor Unit (CPU) core implementation which employs multi-spin coding. By combining the Compute Unified Device Architecture (CUDA) with the Message Parsing Interface (MPI) on the CPU level, a single Ising lattice can be updated by a cluster of GPUs in parallel. For large systems, the computation time scales nearly linearly with the number of GPUs used. As proof of concept we reproduce the critical temperature of the 2D Ising model using finite size scaling techniques.

  15. Monte Carlo exploration of warped Higgsless models

    Energy Technology Data Exchange (ETDEWEB)

    Hewett, JoAnne L.; Lillie, Benjamin; Rizzo, Thomas Gerard [Stanford Linear Accelerator Center, 2575 Sand Hill Rd., Menlo Park, CA, 94025 (United States)]. E-mail: rizzo@slac.stanford.edu

    2004-10-01

    We have performed a detailed Monte Carlo exploration of the parameter space for a warped Higgsless model of electroweak symmetry breaking in 5 dimensions. This model is based on the SU(2){sub L} x SU(2){sub R} x U(1){sub B-L} gauge group in an AdS{sub 5} bulk with arbitrary gauge kinetic terms on both the Planck and TeV branes. Constraints arising from precision electroweak measurements and collider data are found to be relatively easy to satisfy. We show, however, that the additional requirement of perturbative unitarity up to the cut-off, {approx_equal} 10 TeV, in W{sub L}{sup +}W{sub L}{sup -} elastic scattering in the absence of dangerous tachyons eliminates all models. If successful models of this class exist, they must be highly fine-tuned. (author)

  16. Monte Carlo Exploration of Warped Higgsless Models

    CERN Document Server

    Hewett, J L; Rizzo, T G

    2004-01-01

    We have performed a detailed Monte Carlo exploration of the parameter space for a warped Higgsless model of electroweak symmetry breaking in 5 dimensions. This model is based on the $SU(2)_L\\times SU(2)_R\\times U(1)_{B-L}$ gauge group in an AdS$_5$ bulk with arbitrary gauge kinetic terms on both the Planck and TeV branes. Constraints arising from precision electroweak measurements and collider data are found to be relatively easy to satisfy. We show, however, that the additional requirement of perturbative unitarity up to the cut-off, $\\simeq 10$ TeV, in $W_L^+W_L^-$ elastic scattering in the absence of dangerous tachyons eliminates all models. If successful models of this class exist, they must be highly fine-tuned.

  17. Modelling of dissolved oxygen in the Danube River using artificial neural networks and Monte Carlo Simulation uncertainty analysis

    Science.gov (United States)

    Antanasijević, Davor; Pocajt, Viktor; Perić-Grujić, Aleksandra; Ristić, Mirjana

    2014-11-01

    This paper describes the training, validation, testing and uncertainty analysis of general regression neural network (GRNN) models for the forecasting of dissolved oxygen (DO) in the Danube River. The main objectives of this work were to determine the optimum data normalization and input selection techniques, the determination of the relative importance of uncertainty in different input variables, as well as the uncertainty analysis of model results using the Monte Carlo Simulation (MCS) technique. Min-max, median, z-score, sigmoid and tanh were validated as normalization techniques, whilst the variance inflation factor, correlation analysis and genetic algorithm were tested as input selection techniques. As inputs, the GRNN models used 19 water quality variables, measured in the river water each month at 17 different sites over a period of 9 years. The best results were obtained using min-max normalized data and the input selection based on the correlation between DO and dependent variables, which provided the most accurate GRNN model, and in combination the smallest number of inputs: Temperature, pH, HCO3-, SO42-, NO3-N, Hardness, Na, Cl-, Conductivity and Alkalinity. The results show that the correlation coefficient between measured and predicted DO values is 0.85. The inputs with the greatest effect on the GRNN model (arranged in descending order) were T, pH, HCO3-, SO42- and NO3-N. Of all inputs, variability of temperature had the greatest influence on the variability of DO content in river body, with the DO decreasing at a rate similar to the theoretical DO decreasing rate relating to temperature. The uncertainty analysis of the model results demonstrate that the GRNN can effectively forecast the DO content, since the distribution of model results are very similar to the corresponding distribution of real data.

  18. Monte Carlo simulations of the Blume-Emery-Griffiths model with S=3/2 and S=5/2

    Energy Technology Data Exchange (ETDEWEB)

    Iwashita, T.; Arai, H.; Ito, Y. [General Education Center, Tokai University, Kumamoto 862-8652 (Japan); Muraoka, Y., E-mail: muraoka@ariake-nct.ac.jp [Department of General Education, Ariake National Collage of Technology, Omuta, Fukuoka, 836-8585 (Japan)

    2013-01-15

    The magnetic properties of the Blume-Emery-Griffiths(BEG) model [1] with fractional large spin(S=3/2 and S=5/2) on two-dimensional square lattice are discussed by making use of the Monte Carlo (MC) simulation for the magnetization Left-Pointing-Angle-Bracket S{sub z} Right-Pointing-Angle-Bracket , sublattice magnetizations Left-Pointing-Angle-Bracket S{sub z}(A) Right-Pointing-Angle-Bracket and Left-Pointing-Angle-Bracket S{sub z}(B) Right-Pointing-Angle-Bracket , the magnetic specific heat C{sub M} and spin structures. The ground state phase diagram of these models has been obtained for exchange parameter J{sub 2}/J{sub 1} and anisotropy parameter D/J{sub 1}. The temperature dependence of sublattice magnetizations Left-Pointing-Angle-Bracket S{sub z}(A) Right-Pointing-Angle-Bracket and Left-Pointing-Angle-Bracket S{sub z}(B) Right-Pointing-Angle-Bracket is investigated for various values of the anisotropy D. The relations between the Curie temperature T{sub c} and the critical temperature T{sub s} at which sublattice magnetizations begin taking different values are also studied. - Highlights: Black-Right-Pointing-Pointer The MC simulation for the S=3/2 and 5/2 BEG model on the square lattice. Black-Right-Pointing-Pointer The ground state phase diagrams are obtained. Black-Right-Pointing-Pointer We investigate the spin structure and the temperature dependences of magnetization. Black-Right-Pointing-Pointer The abnormal behaviors of magnetization are explained by sublattice magnetization.

  19. Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

    Science.gov (United States)

    Lindoy, Lachlan P.; Kolmann, Stephen J.; D'Arcy, Jordan H.; Crittenden, Deborah L.; Jordan, Meredith J. T.

    2015-11-01

    Finite temperature quantum and anharmonic effects are studied in H2-Li+-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms describing the adsorbed H2. Quantum effects broaden the histograms with respect to their classical analogues and increase the expectation values of the radial and angular polar coordinates describing the location of the center-of-mass of the H2 molecule. The rigid-body PIMC simulations also provide estimates of the change in internal energy, ΔUads, and enthalpy, ΔHads, for H2 adsorption onto Li+-benzene, as a function of temperature. These estimates indicate that quantum effects are important even at room temperature and classical results should be interpreted with caution. Our results also show that anharmonicity is more important in the calculation of U and H than coupling—coupling between the intermolecular degrees of freedom becomes less important as temperature increases whereas anharmonicity becomes more important. The most anharmonic motions in H2-Li+-benzene are the "helicopter" and "ferris wheel" H2 rotations. Treating these motions as one-dimensional free and hindered rotors, respectively, provides simple corrections to standard harmonic oscillator, rigid rotor thermochemical expressions for internal energy and enthalpy that encapsulate the majority of the anharmonicity. At 150 K, our best rigid-body PIMC estimates for ΔUads and ΔHads are -13.3 ± 0.1 and -14.5 ± 0.1 kJ mol-1, respectively.

  20. Three-dimensional simulation of the Ring effect in observations of scattered sun light using Monte Carlo radiative transfer models

    Directory of Open Access Journals (Sweden)

    T. Deutschmann

    2009-04-01

    Full Text Available We present a new technique for the quantitative simulation of the "Ring effect" for scattered light observations from various platforms and under different atmospheric situations. The method is based on radiative transfer calculations at only one wavelength λ0 in the wavelength range under consideration, and is thus computationally fast. The strength of the Ring effect is calculated from statistical properties of the photon paths for a given situation, which makes Monte Carlo radiative transfer models in particular appropriate. We quantify the Ring effect by the so called rotational Raman scattering probability, the probability that an observed photon has undergone a rotational Raman scattering event. The Raman scattering probability is independent from the spectral resolution of the instrument and can easily be converted into various definitions used to characterise the strength of the Ring effect. We compare the results of our method to the results of previous studies and in general good quantitative agreement is found. In addition to the simulation of the Ring effect, we developed a detailed retrieval strategy for the analysis of the Ring effect based on DOAS retrievals, which allows the precise determination of the strength of the Ring effect for a specific wavelength while using the spectral information within a larger spectral interval around the selected wavelength. Using our technique, we simulated synthetic satellite observation of an atmospheric scenario with a finite cloud illuminated from different sun positions. The strength of the Ring effect depends systematically on the measurement geometry, and is strongest if the satellite points to the side of the cloud which lies in the shadow of the sun.

  1. Monte Carlo Simulation of Optical Properties of Wake Bubbles

    Institute of Scientific and Technical Information of China (English)

    CAO Jing; WANG Jiang-An; JIANG Xing-Zhou; SHI Sheng-Wei

    2007-01-01

    Based on Mie scattering theory and the theory of multiple light scattering, the light scattering properties of air bubbles in a wake are analysed by Monte Carlo simulation. The results show that backscattering is enhanced obviously due to the existence of bubbles, especially with the increase of bubble density, and that it is feasible to use the Monte Carlo method to study the properties of light scattering by air bubbles.

  2. Monte Carlo simulation of AB-copolymers with saturating bonds

    DEFF Research Database (Denmark)

    Chertovich, A.C.; Ivanov, V.A.; Khokhlov, A.R.

    2003-01-01

    Structural transitions in a single AB-copolymer chain where saturating bonds can be formed between A- and B-units are studied by means of Monte Carlo computer simulations using the bond fluctuation model. Three transitions are found, coil-globule, coil-hairpin and globule-hairpin, depending...... to those of diblock sequences than to the properties of random sequences. The model (although quite rough) is expected to represent some basic features of real RNA molecules, i.e. the formation of secondary structure of RNA due to hydrogen bonding of corresponding bases and stacking interactions...

  3. Modeling nanomaterial fate in wastewater treatment: Monte Carlo simulation of silver nanoparticles (nano-Ag).

    Science.gov (United States)

    Hendren, Christine Ogilvie; Badireddy, Appala R; Casman, Elizabeth; Wiesner, Mark R

    2013-04-01

    Wastewater effluent and sewage sludge are predicted to be important release pathways for nanomaterials used in many consumer products. The uncertainty and variability of potential nanomaterial inputs, nanomaterial properties, and the operation of the wastewater treatment plant contribute to the difficulty of predicting sludge and effluent nanomaterial concentration. With a model parsimony approach, we developed a mass-balance representation of engineered nanomaterial (ENM) behavior based on a minimal number of input variables to describe release quantities to the environment. Our simulations show that significant differences in the removal of silver nanoparticles (nano-Ag) can be expected based on the type of engineered coatings used to stabilize these materials in suspension. At current production estimates, 95% of the estimated effluent concentrations of the nano-Ag considered to be least well-removed by the average wastewater treatment plant are calculated to fall below 0.12 μg/L, while 95% of the estimated sludge concentrations of nano-Ag with coatings that increase their likelihood of being present in biosolids, fall below 0.35 μg/L. Copyright © 2013 Elsevier B.V. All rights reserved.

  4. Monte carlo simulation of base and nucleotide excision repair of clustered DNA damage sites. II. Comparisons of model predictions to measured data.

    Science.gov (United States)

    Semenenko, V A; Stewart, R D

    2005-08-01

    Clustered damage sites other than double-strand breaks (DSBs) have the potential to contribute to deleterious effects of ionizing radiation, such as cell killing and mutagenesis. In the companion article (Semenenko et al., Radiat. Res. 164, 180-193, 2005), a general Monte Carlo framework to simulate key steps in the base and nucleotide excision repair of DNA damage other than DSBs is proposed. In this article, model predictions are compared to measured data for selected low-and high-LET radiations. The Monte Carlo model reproduces experimental observations for the formation of enzymatic DSBs in Escherichia coli and cells of two Chinese hamster cell lines (V79 and xrs5). Comparisons of model predictions with experimental values for low-LET radiation suggest that an inhibition of DNA backbone incision at the sites of base damage by opposing strand breaks is active over longer distances between the damaged base and the strand break in hamster cells (8 bp) compared to E. coli (3 bp). Model estimates for the induction of point mutations in the human hypoxanthine guanine phosphoribosyl transferase (HPRT) gene by ionizing radiation are of the same order of magnitude as the measured mutation frequencies. Trends in the mutation frequency for low- and high-LET radiation are predicted correctly by the model. The agreement between selected experimental data sets and simulation results provides some confidence in postulated mechanisms for excision repair of DNA damage other than DSBs and suggests that the proposed Monte Carlo scheme is useful for predicting repair outcomes.

  5. Establishing an Initial Electron Beam Model with Monte Carlo Simulation for a Single 6 MV X-ray Medical Linac Based on Particle Dynamics Characteristics

    Institute of Scientific and Technical Information of China (English)

    ZHAO Hong-bin; KONG Xiao-xiao; LI Quan-feng; LIN Xiao-qi; BAO Shang-lian

    2009-01-01

    Objective:In this study,we try to establish an initial electron beam model by combining Monte Carlo simulation method with particle dynamic calculation (TRSV) for the single 6 MV X-ray accelerating waveguide of BJ- 6 medical linac. Methods and Materials:1. We adapted the treatment head configuration of BJ- 6 medical linac made by Beijing Medical Equipment Institute (BMEI) as the radiation system for this study. 2. Use particle dynamics calculation code called TRSV to drive out the initial electron beam parameters of the energy spectrum, the spatial intensity distribution, and the beam incidence angle. 3. Analyze the 6 MV X-ray beam characteristics of PDDc, OARc in a water phantom by using Monte Carlo simulation (BEAMnrc,DOSXYZnrc) for a preset of the initial electron beam parameters which have been determined by TRSV, do the comparisons of the measured results of PDDm, OARm in a real water phantom, and then use the deviations of calculated and measured results to slightly modify the initial electron beam model back and forth until the deviations meet the error less than 2%. Results:The deviations between the Monte Carlo simulation results of percentage depth doses at PDDc and off-axis ratios OARc and the measured results of PDDm and OARm in a water phantom were within 2%. Conclusion:When doing the Monte Carlo simulation to determine the parameters of an initial electron beam for a particular medical linac like BJ- 6, modifying some parameters based on the particle dynamics calculation code would give some more reasonable and more acceptable results.

  6. JEWEL - a Monte Carlo Model for Jet Quenching

    CERN Document Server

    Zapp, Korinna; Wiedemann, Urs Achim

    2009-01-01

    The Monte Carlo model JEWEL 1.0 (Jet Evolution With Energy Loss) simulates parton shower evolution in the presence of a dense QCD medium. In its current form medium interactions are modelled as elastic scattering based on perturbative matrix elements and a simple prescription for medium induced gluon radiation. The parton shower is interfaced with a hadronisation model. In the absence of medium effects JEWEL is shown to reproduce jet measurements at LEP. The collisional energy loss is consistent with analytic calculations, but with JEWEL we can go a step further and characterise also jet-induced modifications of the medium. Elastic and inelastic medium interactions are shown to lead to distinctive modifications of the jet fragmentation pattern, which should allow to experimentally distinguish between collisional and radiative energy loss mechanisms. In these proceedings the main JEWEL results are summarised and a Monte Carlo algorithm is outlined that allows to include the Landau-Pomerantschuk-Migdal effect i...

  7. A semianalytic Monte Carlo code for modelling LIDAR measurements

    Science.gov (United States)

    Palazzi, Elisa; Kostadinov, Ivan; Petritoli, Andrea; Ravegnani, Fabrizio; Bortoli, Daniele; Masieri, Samuele; Premuda, Margherita; Giovanelli, Giorgio

    2007-10-01

    LIDAR (LIght Detection and Ranging) is an optical active remote sensing technology with many applications in atmospheric physics. Modelling of LIDAR measurements appears useful approach for evaluating the effects of various environmental variables and scenarios as well as of different measurement geometries and instrumental characteristics. In this regard a Monte Carlo simulation model can provide a reliable answer to these important requirements. A semianalytic Monte Carlo code for modelling LIDAR measurements has been developed at ISAC-CNR. The backscattered laser signal detected by the LIDAR system is calculated in the code taking into account the contributions due to the main atmospheric molecular constituents and aerosol particles through processes of single and multiple scattering. The contributions by molecular absorption, ground and clouds reflection are evaluated too. The code can perform simulations of both monostatic and bistatic LIDAR systems. To enhance the efficiency of the Monte Carlo simulation, analytical estimates and expected value calculations are performed. Artificial devices (such as forced collision, local forced collision, splitting and russian roulette) are moreover foreseen by the code, which can enable the user to drastically reduce the variance of the calculation.

  8. Monte Carlo modelling of positron transport in real world applications

    Science.gov (United States)

    Marjanović, S.; Banković, A.; Šuvakov, M.; Petrović, Z. Lj

    2014-05-01

    Due to the unstable nature of positrons and their short lifetime, it is difficult to obtain high positron particle densities. This is why the Monte Carlo simulation technique, as a swarm method, is very suitable for modelling most of the current positron applications involving gaseous and liquid media. The ongoing work on the measurements of cross-sections for positron interactions with atoms and molecules and swarm calculations for positrons in gasses led to the establishment of good cross-section sets for positron interaction with gasses commonly used in real-world applications. Using the standard Monte Carlo technique and codes that can follow both low- (down to thermal energy) and high- (up to keV) energy particles, we are able to model different systems directly applicable to existing experimental setups and techniques. This paper reviews the results on modelling Surko-type positron buffer gas traps, application of the rotating wall technique and simulation of positron tracks in water vapor as a substitute for human tissue, and pinpoints the challenges in and advantages of applying Monte Carlo simulations to these systems.

  9. Monte Carlo simulation on backward steps of single kinesin molecule

    Institute of Scientific and Technical Information of China (English)

    Wang Hong; Zhang Yong; Dou Shuo-Xing; Wang Peng-Ye

    2008-01-01

    Kinesin is a stepping molecular motor travelling along the microtubule. It moves primarily in the plus end direction of the microtubule and occasionally in the minus-end, backward, direction. Recently, the backward steps of kinesin under different loads and temperatures start to attract interests, and the relations among them are revealed. This paper aims to theoretically understand these relations observed in experiments. After introducing a backward pathway into the previous model of the ATPase cycle of kinesin movement, the dependence of the backward movement on the load and the temperature is explored through Monte Carlo simulation. Our results agree well with previous experiments.

  10. Cluster Monte Carlo simulations of the nematic-isotropic transition

    Science.gov (United States)

    Priezjev, N. V.; Pelcovits, Robert A.

    2001-06-01

    We report the results of simulations of the three-dimensional Lebwohl-Lasher model of the nematic-isotropic transition using a single cluster Monte Carlo algorithm. The algorithm, first introduced by Kunz and Zumbach to study two-dimensional nematics, is a modification of the Wolff algorithm for spin systems, and greatly reduces critical slowing down. We calculate the free energy in the neighborhood of the transition for systems up to linear size 70. We find a double well structure with a barrier that grows with increasing system size. We thus obtain an upper estimate of the value of the transition temperature in the thermodynamic limit.

  11. Probabilistic Assessments of the Plate Using Monte Carlo Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Ismail, A E [Department of Mechanical Engineering, Faculty of Mechanical and Manufacturing Engineering, Universiti Tun Hussein Onn Malaysia, Batu Pahat, 86400 Johor (Malaysia); Ariffin, A K; Abdullah, S; Ghazali, M J, E-mail: kamal@eng.ukm.my, E-mail: shahrum@eng.ukm.my, E-mail: maryam@eng.ukm.my, E-mail: emran@uthm.edu.my [Department of Mechanical and Materials Engineering, Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor (Malaysia)

    2011-02-15

    This paper presents the probabilistic analysis of the plate with a hole using several multiaxial high cycle fatigue criteria (MHFC). Dang Van, Sines, Crossland criteria were used and von Mises criterion was also considered for comparison purpose. Parametric finite element model of the plate was developed and several important random variable parameters were selected and Latin Hypercube Sampling Monte-Carlo Simulation (LHS-MCS) was used for probabilistic analysis tool. It was found that, different structural reliability and sensitivity factors were obtained using different failure criteria. According to the results multiaxial fatigue criteria are the most significant criteria need to be considered in assessing all the structural behavior especially under complex loadings.

  12. Probabilistic Assessments of the Plate Using Monte Carlo Simulation

    Science.gov (United States)

    Ismail, A. E.; Ariffin, A. K.; Abdullah, S.; Ghazali, M. J.

    2011-02-01

    This paper presents the probabilistic analysis of the plate with a hole using several multiaxial high cycle fatigue criteria (MHFC). Dang Van, Sines, Crossland criteria were used and von Mises criterion was also considered for comparison purpose. Parametric finite element model of the plate was developed and several important random variable parameters were selected and Latin Hypercube Sampling Monte-Carlo Simulation (LHS-MCS) was used for probabilistic analysis tool. It was found that, different structural reliability and sensitivity factors were obtained using different failure criteria. According to the results multiaxial fatigue criteria are the most significant criteria need to be considered in assessing all the structural behavior especially under complex loadings.

  13. Monte Carlo simulations of charge transport in heterogeneous organic semiconductors

    Science.gov (United States)

    Aung, Pyie Phyo; Khanal, Kiran; Luettmer-Strathmann, Jutta

    2015-03-01

    The efficiency of organic solar cells depends on the morphology and electronic properties of the active layer. Research teams have been experimenting with different conducting materials to achieve more efficient solar panels. In this work, we perform Monte Carlo simulations to study charge transport in heterogeneous materials. We have developed a coarse-grained lattice model of polymeric photovoltaics and use it to generate active layers with ordered and disordered regions. We determine carrier mobilities for a range of conditions to investigate the effect of the morphology on charge transport.

  14. Monte Carlo Simulation of 3-dimensional Ising Model%三维Ising模型的蒙特卡罗模拟

    Institute of Scientific and Technical Information of China (English)

    黄纯青; 邓绍军

    2009-01-01

    采用蒙特卡罗(Monte Cado)重点抽样法对三维Ising模型进行计算机模拟,测量无外磁场时三维Ising模型中自旋键链的能量、磁化强度、比热及磁化率的统计平均值与标准误差(不确定度).结果表明,三维Ising模型在无外磁场时存在自发磁化现象,铁磁→非铁磁相变临界点在J/(kBTc=0.222 0,或居里温度Tc=4.500 0处.并研究存在外磁场时上述物理量随温度与外磁场的变化规律,给出物理解释.%A 3-dimensional Ising model is simulated with Monte Carlo importance sampling method. Statistical values of energy, strength of magnetization, specific heat and rate of magnetization of spin links as well as their standard errors (uncertainties) are measured. 3-dimensional Ising model shows spontaneous magnetization with no exterior magnetic field. Critical point of phase transformation is at J/( k_BT_c ) = 0.222 0 or T_c = 4.500 0. Phase transformation at high temperature disappears with exterior magnetic field. Relationship between physical quantities, temperature and exterior magnetic field is investigated and analyzed.

  15. The structure of PX{sub 3} (X = Cl, Br, I) molecular liquids from X-ray diffraction, molecular dynamics simulations, and reverse Monte Carlo modeling

    Energy Technology Data Exchange (ETDEWEB)

    Pothoczki, Szilvia, E-mail: pothoczki.szilvia@wigner.mta.hu; Temleitner, László; Pusztai, László [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Konkoly-Thege M. út 29-33, 1121 Budapest (Hungary)

    2014-02-07

    Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide, and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish whether existing intermolecular potential functions can provide a picture that is consistent with diffraction data and (2) to generate reliable starting configurations for subsequent Reverse Monte Carlo modelling. Structural models (i.e., sets of coordinates of thousands of atoms) that were fully consistent with experimental diffraction information, within errors, have been prepared by means of the Reverse Monte Carlo method. Comparison with reference systems, generated by hard sphere-like Monte Carlo simulations, was also carried out to demonstrate the extent to which simple space filling effects determine the structure of the liquids (and thus, also estimating the information content of measured data). Total scattering structure factors, partial radial distribution functions and orientational correlations as a function of distances between the molecular centres have been calculated from the models. In general, more or less antiparallel arrangements of the primary molecular axes that are found to be the most favourable orientation of two neighbouring molecules. In liquid PBr{sub 3} electrostatic interactions seem to play a more important role in determining intermolecular correlations than in the other two liquids; molecular arrangements in both PCl{sub 3} and PI{sub 3} are largely driven by steric effects.

  16. Use of Monte Carlo simulations in the assessment of calibration strategies-Part I: an introduction to Monte Carlo mathematics.

    Science.gov (United States)

    Burrows, John

    2013-04-01

    An introduction to the use of the mathematical technique of Monte Carlo simulations to evaluate least squares regression calibration is described. Monte Carlo techniques involve the repeated sampling of data from a population that may be derived from real (experimental) data, but is more conveniently generated by a computer using a model of the analytical system and a randomization process to produce a large database. Datasets are selected from this population and fed into the calibration algorithms under test, thus providing a facile way of producing a sufficiently large number of assessments of the algorithm to enable a statically valid appraisal of the calibration process to be made. This communication provides a description of the technique that forms the basis of the results presented in Parts II and III of this series, which follow in this issue, and also highlights the issues arising from the use of small data populations in bioanalysis.

  17. A Monte Carlo Model of Light Propagation in Nontransparent Tissue

    Institute of Scientific and Technical Information of China (English)

    姚建铨; 朱水泉; 胡海峰; 王瑞康

    2004-01-01

    To sharpen the imaging of structures, it is vital to develop a convenient and efficient quantitative algorithm of the optical coherence tomography (OCT) sampling. In this paper a new Monte Carlo model is set up and how light propagates in bio-tissue is analyzed in virtue of mathematics and physics equations. The relations,in which light intensity of Class 1 and Class 2 light with different wavelengths changes with their permeation depth,and in which Class 1 light intensity (signal light intensity) changes with the probing depth, and in which angularly resolved diffuse reflectance and diffuse transmittance change with the exiting angle, are studied. The results show that Monte Carlo simulation results are consistent with the theory data.

  18. ANALYTICAL CALCULATIONS AND MONTE-CARLO SIMULATIONS OF LASER DOPPLER FLOWMETRY USING A CUBIC LATTICE MODEL

    NARCIS (Netherlands)

    KOELINK, MH; DEMUL, FFM; GREVE, J; GRAAFF, R; DASSEL, ACM; AARNOUDSE, JG

    1992-01-01

    In addition to the static cubic lattice model for photon migration in turbid biological media by Bonner et al. [J. Opt. Soc. Am. A 4, 423-432 (1987)], a dynamic method is presented to calculate the average absolute Doppler shift as a function of the distance between the point of injection of photons

  19. Simulation of Ni-63 based nuclear micro battery using Monte Carlo modeling

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Tae Ho; Kim, Ji Hyun [Ulsan National Institute of Science and Technology, Ulsan (Korea, Republic of)

    2013-10-15

    The radioisotope batteries have an energy density of 100-10000 times greater than chemical batteries. Also, Li ion battery has the fundamental problems such as short life time and requires recharge system. In addition to these things, the existing batteries are hard to operate at internal human body, national defense arms or space environment. Since the development of semiconductor process and materials technology, the micro device is much more integrated. It is expected that, based on new semiconductor technology, the conversion device efficiency of betavoltaic battery will be highly increased. Furthermore, the radioactivity from the beta particle cannot penetrate a skin of human body, so it is safer than Li battery which has the probability to explosion. In the other words, the interest for radioisotope battery is increased because it can be applicable to an artificial internal organ power source without recharge and replacement, micro sensor applied to arctic and special environment, small size military equipment and space industry. However, there is not enough data for beta particle fluence from radioisotope source using nuclear battery. Beta particle fluence directly influences on battery efficiency and it is seriously affected by radioisotope source thickness because of self-absorption effect. Therefore, in this article, we present a basic design of Ni-63 nuclear battery and simulation data of beta particle fluence with various thickness of radioisotope source and design of battery.

  20. Validation of the coupling of mesh models to GEANT4 Monte Carlo code for simulation of internal sources of photons; Validacao do acoplamento de modelos mesh ao codigo Monte Carlo GEANT4 para simulacao de fontes de fotons internas

    Energy Technology Data Exchange (ETDEWEB)

    Caribe, Paulo Rauli Rafeson Vasconcelos, E-mail: raulycaribe@hotmail.com [Universidade Federal Rural de Pernambuco (UFRPE), Recife, PE (Brazil). Fac. de Fisica; Cassola, Vagner Ferreira; Kramer, Richard; Khoury, Helen Jamil [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Energia Nuclear

    2013-07-01

    The use of three-dimensional models described by polygonal meshes in numerical dosimetry enables more accurate modeling of complex objects than the use of simple solid. The objectives of this work were validate the coupling of mesh models to the Monte Carlo code GEANT4 and evaluate the influence of the number of vertices in the simulations to obtain absorbed fractions of energy (AFEs). Validation of the coupling was performed to internal sources of photons with energies between 10 keV and 1 MeV for spherical geometries described by the GEANT4 and three-dimensional models with different number of vertices and triangular or quadrilateral faces modeled using Blender program. As a result it was found that there were no significant differences between AFEs for objects described by mesh models and objects described using solid volumes of GEANT4. Since that maintained the shape and the volume the decrease in the number of vertices to describe an object does not influence so meant dosimetric data, but significantly decreases the time required to achieve the dosimetric calculations, especially for energies less than 100 keV.

  1. Experimental measurements and theoretical model of the cryogenic performance of bialkali photocathode and characterization with Monte Carlo simulation

    Science.gov (United States)

    Xie, Huamu; Ben-Zvi, Ilan; Rao, Triveni; Xin, Tianmu; Wang, Erdong

    2016-10-01

    High-average-current, high-brightness electron sources have important applications, such as in high-repetition-rate free-electron lasers, or in the electron cooling of hadrons. Bialkali photocathodes are promising high-quantum-efficiency (QE) cathode materials, while superconducting rf (SRF) electron guns offer continuous-mode operation at high acceleration, as is needed for high-brightness electron sources. Thus, we must have a comprehensive understanding of the performance of bialkali photocathode at cryogenic temperatures when they are to be used in SRF guns. To remove the heat produced by the radio-frequency field in these guns, the cathode should be cooled to cryogenic temperatures. We recorded an 80% reduction of the QE upon cooling the K2CsSb cathode from room temperature down to the temperature of liquid nitrogen in Brookhaven National Laboratory (BNL)'s 704 MHz SRF gun. We conducted several experiments to identify the underlying mechanism in this reduction. The change in the spectral response of the bialkali photocathode, when cooled from room temperature (300 K) to 166 K, suggests that a change in the ionization energy (defined as the energy gap from the top of the valence band to vacuum level) is the main reason for this reduction. We developed an analytical model of the process, based on Spicer's three-step model. The change in ionization energy, with falling temperature, gives a simplified description of the QE's temperature dependence. We also developed a 2D Monte Carlo code to simulate photoemission that accounts for the wavelength-dependent photon absorption in the first step, the scattering and diffusion in the second step, and the momentum conservation in the emission step. From this simulation, we established a correlation between ionization energy and reduction in the QE. The simulation yielded results comparable to those from the analytical model. The simulation offers us additional capabilities such as calculation of the intrinsic emittance

  2. Optical coherence tomography: Monte Carlo simulation and improvement by optical amplification

    DEFF Research Database (Denmark)

    Tycho, Andreas

    2002-01-01

    An advanced novel Monte Carlo simulation model of the detection process of an optical coherence tomography (OCT) system is presented. For the first time it is shown analytically that the applicability of the incoherent Monte Carlo approach to model the heterodyne detection process of an OCT system...... model of the OCT signal. The OCT signal from a scattering medium are obtained for several beam and sample geometries using the new Monte Carlo model, and when comparing to results of an analytical model based on the extended Huygens-Fresnel principle excellent agreement is obtained. With the greater...... flexibility of Monte Carlo simulations, this new model is demonstrated to be excellent as a numerical phantom, i.e., as a substitute for otherwise difficult experiments. Finally, a new model of the signal-to-noise ratio (SNR) of an OCT system with optical amplification of the light reflected from the sample...

  3. Deterministic sensitivity analysis for first-order Monte Carlo simulations: a technical note.

    Science.gov (United States)

    Geisler, Benjamin P; Siebert, Uwe; Gazelle, G Scott; Cohen, David J; Göhler, Alexander

    2009-01-01

    Monte Carlo microsimulations have gained increasing popularity in decision-analytic modeling because they can incorporate discrete events. Although deterministic sensitivity analyses are essential for interpretation of results, it remains difficult to combine these alongside Monte Carlo simulations in standard modeling packages without enormous time investment. Our purpose was to facilitate one-way deterministic sensitivity analysis of TreeAge Markov state-transition models requiring first-order Monte Carlo simulations. Using TreeAge Pro Suite 2007 and Microsoft Visual Basic for EXCEL, we constructed a generic script that enables one to perform automated deterministic one-way sensitivity analyses in EXCEL employing microsimulation models. In addition, we constructed a generic EXCEL-worksheet that allows for use of the script with little programming knowledge. Linking TreeAge Pro Suite 2007 and Visual Basic enables the performance of deterministic sensitivity analyses of first-order Monte Carlo simulations. There are other potentially interesting applications for automated analysis.

  4. Monte Carlo simulation of quantum Zeno effect in the brain

    Science.gov (United States)

    Georgiev, Danko

    2015-12-01

    Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple-well structure such as the voltage sensor in neuronal ion channels and performed Monte Carlo simulations of quantum Zeno effect exerted by the mind upon the brain in the presence or absence of environmental decoherence. The simulations unambiguously showed that the quantum Zeno effect breaks down for timescales greater than the brain decoherence time. To generalize the Monte Carlo simulation results for any n-level quantum system, we further analyzed the change of brain entropy due to the mind probing actions and proved a theorem according to which local projections cannot decrease the von Neumann entropy of the unconditional brain density matrix. The latter theorem establishes that Stapp's model is physically implausible but leaves a door open for future development of quantum mind theories provided the brain has a decoherence-free subspace.

  5. Monte Carlo Modeling for in vivo MRS: Generating and quantifying simulations via the Windows, Linux and Android platform

    NARCIS (Netherlands)

    De Beer, R.; Van Ormondt, D.

    2014-01-01

    Work in context of European Union TRANSACT project. We have developed a Java/JNI/C/Fortran based software application, called MonteCarlo, with which the users can carry out Monte Carlo studies in the field of \\emph{in vivo} MRS. The application is supposed to be used as a tool for supporting the \\e

  6. Monte Carlo Modeling for in vivo MRS: Generating and quantifying simulations via the Windows, Linux and Android platform

    NARCIS (Netherlands)

    De Beer, R.; Van Ormondt, D.

    2014-01-01

    Work in context of European Union TRANSACT project. We have developed a Java/JNI/C/Fortran based software application, called MonteCarlo, with which the users can carry out Monte Carlo studies in the field of \\emph{in vivo} MRS. The application is supposed to be used as a tool for supporting the

  7. On the time scale associated with Monte Carlo simulations.

    Science.gov (United States)

    Bal, Kristof M; Neyts, Erik C

    2014-11-28

    Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general.

  8. On the time scale associated with Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bal, Kristof M., E-mail: kristof.bal@uantwerpen.be; Neyts, Erik C. [Department of Chemistry, University of Antwerp, Research Group PLASMANT, Universiteitsplein 1, 2610 Wilrijk, Antwerp (Belgium)

    2014-11-28

    Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general.

  9. Monte Carlo studies of model Langmuir monolayers.

    Science.gov (United States)

    Opps, S B; Yang, B; Gray, C G; Sullivan, D E

    2001-04-01

    This paper examines some of the basic properties of a model Langmuir monolayer, consisting of surfactant molecules deposited onto a water subphase. The surfactants are modeled as rigid rods composed of a head and tail segment of diameters sigma(hh) and sigma(tt), respectively. The tails consist of n(t) approximately 4-7 effective monomers representing methylene groups. These rigid rods interact via site-site Lennard-Jones potentials with different interaction parameters for the tail-tail, head-tail, and head-head interactions. In a previous paper, we studied the ground-state properties of this system using a Landau approach. In the present paper, Monte Carlo simulations were performed in the canonical ensemble to elucidate the finite-temperature behavior of this system. Simulation techniques, incorporating a system of dynamic filters, allow us to decrease CPU time with negligible statistical error. This paper focuses on several of the key parameters, such as density, head-tail diameter mismatch, and chain length, responsible for driving transitions from uniformly tilted to untilted phases and between different tilt-ordered phases. Upon varying the density of the system, with sigma(hh)=sigma(tt), we observe a transition from a tilted (NNN)-condensed phase to an untilted-liquid phase and, upon comparison with recent experiments with fatty acid-alcohol and fatty acid-ester mixtures [M. C. Shih, M. K. Durbin, A. Malik, P. Zschack, and P. Dutta, J. Chem. Phys. 101, 9132 (1994); E. Teer, C. M. Knobler, C. Lautz, S. Wurlitzer, J. Kildae, and T. M. Fischer, J. Chem. Phys. 106, 1913 (1997)], we identify this as the L'(2)/Ov-L1 phase boundary. By varying the head-tail diameter ratio, we observe a decrease in T(c) with increasing mismatch. However, as the chain length was increased we observed that the transition temperatures increased and differences in T(c) due to head-tail diameter mismatch were diminished. In most of the present research, the water was treated as a hard

  10. Utilizing Monte Carlo Simulations to Optimize Institutional Empiric Antipseudomonal Therapy

    Directory of Open Access Journals (Sweden)

    Sarah J. Tennant

    2015-12-01

    Full Text Available Pseudomonas aeruginosa is a common pathogen implicated in nosocomial infections with increasing resistance to a limited arsenal of antibiotics. Monte Carlo simulation provides antimicrobial stewardship teams with an additional tool to guide empiric therapy. We modeled empiric therapies with antipseudomonal β-lactam antibiotic regimens to determine which were most likely to achieve probability of target attainment (PTA of ≥90%. Microbiological data for P. aeruginosa was reviewed for 2012. Antibiotics modeled for intermittent and prolonged infusion were aztreonam, cefepime, meropenem, and piperacillin/tazobactam. Using minimum inhibitory concentrations (MICs from institution-specific isolates, and pharmacokinetic and pharmacodynamic parameters from previously published studies, a 10,000-subject Monte Carlo simulation was performed for each regimen to determine PTA. MICs from 272 isolates were included in this analysis. No intermittent infusion regimens achieved PTA ≥90%. Prolonged infusions of cefepime 2000 mg Q8 h, meropenem 1000 mg Q8 h, and meropenem 2000 mg Q8 h demonstrated PTA of 93%, 92%, and 100%, respectively. Prolonged infusions of piperacillin/tazobactam 4.5 g Q6 h and aztreonam 2 g Q8 h failed to achieved PTA ≥90% but demonstrated PTA of 81% and 73%, respectively. Standard doses of β-lactam antibiotics as intermittent infusion did not achieve 90% PTA against P. aeruginosa isolated at our institution; however, some prolonged infusions were able to achieve these targets.

  11. Monte Carlo simulations in small animal PET imaging

    Energy Technology Data Exchange (ETDEWEB)

    Branco, Susana [Universidade de Lisboa, Faculdade de Ciencias, Instituto de Biofisica e Engenharia Biomedica, Lisbon (Portugal)], E-mail: susana.silva@fc.ul.pt; Jan, Sebastien [Service Hospitalier Frederic Joliot, CEA/DSV/DRM, Orsay (France); Almeida, Pedro [Universidade de Lisboa, Faculdade de Ciencias, Instituto de Biofisica e Engenharia Biomedica, Lisbon (Portugal)

    2007-10-01

    This work is based on the use of an implemented Positron Emission Tomography (PET) simulation system dedicated for small animal PET imaging. Geant4 Application for Tomographic Emission (GATE), a Monte Carlo simulation platform based on the Geant4 libraries, is well suited for modeling the microPET FOCUS system and to implement realistic phantoms, such as the MOBY phantom, and data maps from real examinations. The use of a microPET FOCUS simulation model with GATE has been validated for spatial resolution, counting rates performances, imaging contrast recovery and quantitative analysis. Results from realistic studies of the mouse body using {sup -}F and [{sup 18}F]FDG imaging protocols are presented. These simulations include the injection of realistic doses into the animal and realistic time framing. The results have shown that it is possible to simulate small animal PET acquisitions under realistic conditions, and are expected to be useful to improve the quantitative analysis in PET mouse body studies.

  12. LCG MCDB - a Knowledgebase of Monte Carlo Simulated Events

    CERN Document Server

    Belov, S; Galkin, E; Gusev, A; Pokorski, Witold; Sherstnev, A V

    2008-01-01

    In this paper we report on LCG Monte Carlo Data Base (MCDB) and software which has been developed to operate MCDB. The main purpose of the LCG MCDB project is to provide a storage and documentation system for sophisticated event samples simulated for the LHC collaborations by experts. In many cases, the modern Monte Carlo simulation of physical processes requires expert knowledge in Monte Carlo generators or significant amount of CPU time to produce the events. MCDB is a knowledgebase mainly to accumulate simulated events of this type. The main motivation behind LCG MCDB is to make the sophisticated MC event samples available for various physical groups. All the data from MCDB is accessible in several convenient ways. LCG MCDB is being developed within the CERN LCG Application Area Simulation project.

  13. Monte Carlo simulation of zinc protoporphyrin fluorescence in the retina

    Science.gov (United States)

    Chen, Xiaoyan; Lane, Stephen

    2010-02-01

    We have used Monte Carlo simulation of autofluorescence in the retina to determine that noninvasive detection of nutritional iron deficiency is possible. Nutritional iron deficiency (which leads to iron deficiency anemia) affects more than 2 billion people worldwide, and there is an urgent need for a simple, noninvasive diagnostic test. Zinc protoporphyrin (ZPP) is a fluorescent compound that accumulates in red blood cells and is used as a biomarker for nutritional iron deficiency. We developed a computational model of the eye, using parameters that were identified either by literature search, or by direct experimental measurement to test the possibility of detecting ZPP non-invasively in retina. By incorporating fluorescence into Steven Jacques' original code for multi-layered tissue, we performed Monte Carlo simulation of fluorescence in the retina and determined that if the beam is not focused on a blood vessel in a neural retina layer or if part of light is hitting the vessel, ZPP fluorescence will be 10-200 times higher than background lipofuscin fluorescence coming from the retinal pigment epithelium (RPE) layer directly below. In addition we found that if the light can be focused entirely onto a blood vessel in the neural retina layer, the fluorescence signal comes only from ZPP. The fluorescence from layers below in this second situation does not contribute to the signal. Therefore, the possibility that a device could potentially be built and detect ZPP fluorescence in retina looks very promising.

  14. Modeling of body tissues for Monte Carlo simulation of radiotherapy treatments planned with conventional x-ray CT systems

    Science.gov (United States)

    Kanematsu, Nobuyuki; Inaniwa, Taku; Nakao, Minoru

    2016-07-01

    In the conventional procedure for accurate Monte Carlo simulation of radiotherapy, a CT number given to each pixel of a patient image is directly converted to mass density and elemental composition using their respective functions that have been calibrated specifically for the relevant x-ray CT system. We propose an alternative approach that is a conversion in two steps: the first from CT number to density and the second from density to composition. Based on the latest compilation of standard tissues for reference adult male and female phantoms, we sorted the standard tissues into groups by mass density and defined the representative tissues by averaging the material properties per group. With these representative tissues, we formulated polyline relations between mass density and each of the following; electron density, stopping-power ratio and elemental densities. We also revised a procedure of stoichiometric calibration for CT-number conversion and demonstrated the two-step conversion method for a theoretically emulated CT system with hypothetical 80 keV photons. For the standard tissues, high correlation was generally observed between mass density and the other densities excluding those of C and O for the light spongiosa tissues between 1.0 g cm-3 and 1.1 g cm-3 occupying 1% of the human body mass. The polylines fitted to the dominant tissues were generally consistent with similar formulations in the literature. The two-step conversion procedure was demonstrated to be practical and will potentially facilitate Monte Carlo simulation for treatment planning and for retrospective analysis of treatment plans with little impact on the management of planning CT systems.

  15. Benchmarking of Proton Transport in Super Monte Carlo Simulation Program

    Science.gov (United States)

    Wang, Yongfeng; Li, Gui; Song, Jing; Zheng, Huaqing; Sun, Guangyao; Hao, Lijuan; Wu, Yican

    2014-06-01

    The Monte Carlo (MC) method has been traditionally applied in nuclear design and analysis due to its capability of dealing with complicated geometries and multi-dimensional physics problems as well as obtaining accurate results. The Super Monte Carlo Simulation Program (SuperMC) is developed by FDS Team in China for fusion, fission, and other nuclear applications. The simulations of radiation transport, isotope burn-up, material activation, radiation dose, and biology damage could be performed using SuperMC. Complicated geometries and the whole physical process of various types of particles in broad energy scale can be well handled. Bi-directional automatic conversion between general CAD models and full-formed input files of SuperMC is supported by MCAM, which is a CAD/image-based automatic modeling program for neutronics and radiation transport simulation. Mixed visualization of dynamical 3D dataset and geometry model is supported by RVIS, which is a nuclear radiation virtual simulation and assessment system. Continuous-energy cross section data from hybrid evaluated nuclear data library HENDL are utilized to support simulation. Neutronic fixed source and critical design parameters calculates for reactors of complex geometry and material distribution based on the transport of neutron and photon have been achieved in our former version of SuperMC. Recently, the proton transport has also been intergrated in SuperMC in the energy region up to 10 GeV. The physical processes considered for proton transport include electromagnetic processes and hadronic processes. The electromagnetic processes include ionization, multiple scattering, bremsstrahlung, and pair production processes. Public evaluated data from HENDL are used in some electromagnetic processes. In hadronic physics, the Bertini intra-nuclear cascade model with exitons, preequilibrium model, nucleus explosion model, fission model, and evaporation model are incorporated to treat the intermediate energy nuclear

  16. Monte Carlo Numerical Models for Nuclear Logging Applications

    Directory of Open Access Journals (Sweden)

    Fusheng Li

    2012-06-01

    Full Text Available Nuclear logging is one of most important logging services provided by many oil service companies. The main parameters of interest are formation porosity, bulk density, and natural radiation. Other services are also provided from using complex nuclear logging tools, such as formation lithology/mineralogy, etc. Some parameters can be measured by using neutron logging tools and some can only be measured by using a gamma ray tool. To understand the response of nuclear logging tools, the neutron transport/diffusion theory and photon diffusion theory are needed. Unfortunately, for most cases there are no analytical answers if complex tool geometry is involved. For many years, Monte Carlo numerical models have been used by nuclear scientists in the well logging industry to address these challenges. The models have been widely employed in the optimization of nuclear logging tool design, and the development of interpretation methods for nuclear logs. They have also been used to predict the response of nuclear logging systems for forward simulation problems. In this case, the system parameters including geometry, materials and nuclear sources, etc., are pre-defined and the transportation and interactions of nuclear particles (such as neutrons, photons and/or electrons in the regions of interest are simulated according to detailed nuclear physics theory and their nuclear cross-section data (probability of interacting. Then the deposited energies of particles entering the detectors are recorded and tallied and the tool responses to such a scenario are generated. A general-purpose code named Monte Carlo N– Particle (MCNP has been the industry-standard for some time. In this paper, we briefly introduce the fundamental principles of Monte Carlo numerical modeling and review the physics of MCNP. Some of the latest developments of Monte Carlo Models are also reviewed. A variety of examples are presented to illustrate the uses of Monte Carlo numerical models

  17. Modeling the gas flow upstream and in the sampling nozzle of the inductively coupled plasma mass spectrometer via the Direct Simulation Monte Carlo algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Spencer, Ross L. [Brigham Young University (United States)], E-mail: ross_spencer@byu.edu; Krogel, Jaron; Palmer, Jamie; Payne, Adam; Sampson, Andrew; Somers, William; Woods, Charles N. [Brigham Young University (United States)

    2009-03-15

    The Direct Simulation Monte Carlo algorithm has been applied to the flow of neutral argon gas through the first vacuum stage of the Inductively Coupled Plasma Mass Spectrometer. Good agreement is found between the simulation results and the equations of fluid dynamics, including the approximate hemispherical sink model of Douglas and French. The simulation reveals details of boundary layer formation in the nozzle, including a reduction in the total flow through the nozzle of about 15% from the ideal value calculated by Douglas and French.

  18. Accurate study of FosPeg® distribution in a mouse model using fluorescence imaging technique and fluorescence white monte carlo simulations

    DEFF Research Database (Denmark)

    Xie, Haiyan; Liu, Haichun; Svenmarker, Pontus

    2010-01-01

    Fluorescence imaging is used for quantitative in vivo assessment of drug concentration. Light attenuation in tissue is compensated for through Monte-Carlo simulations. The intrinsic fluorescence intensity, directly proportional to the drug concentration, could be obtained....

  19. Accuracy Analysis of Assembly Success Rate with Monte Carlo Simulations

    Institute of Scientific and Technical Information of China (English)

    仲昕; 杨汝清; 周兵

    2003-01-01

    Monte Carlo simulation was applied to Assembly Success Rate (ASR) analyses.ASR of two peg-in-hole robot assemblies was used as an example by taking component parts' sizes,manufacturing tolerances and robot repeatability into account.A statistic arithmetic expression was proposed and deduced in this paper,which offers an alternative method of estimating the accuracy of ASR,without having to repeat the simulations.This statistic method also helps to choose a suitable sample size,if error reduction is desired.Monte Carlo simulation results demonstrated the feasibility of the method.

  20. Monte Carlo Simulation in Statistical Physics An Introduction

    CERN Document Server

    Binder, Kurt

    2010-01-01

    Monte Carlo Simulation in Statistical Physics deals with the computer simulation of many-body systems in condensed-matter physics and related fields of physics, chemistry and beyond, to traffic flows, stock market fluctuations, etc.). Using random numbers generated by a computer, probability distributions are calculated, allowing the estimation of the thermodynamic properties of various systems. This book describes the theoretical background to several variants of these Monte Carlo methods and gives a systematic presentation from which newcomers can learn to perform such simulations and to analyze their results. The fifth edition covers Classical as well as Quantum Monte Carlo methods. Furthermore a new chapter on the sampling of free-energy landscapes has been added. To help students in their work a special web server has been installed to host programs and discussion groups (http://wwwcp.tphys.uni-heidelberg.de). Prof. Binder was awarded the Berni J. Alder CECAM Award for Computational Physics 2001 as well ...

  1. CORPORATE VALUATION USING TWO-DIMENSIONAL MONTE CARLO SIMULATION

    Directory of Open Access Journals (Sweden)

    Toth Reka

    2010-12-01

    Full Text Available In this paper, we have presented a corporate valuation model. The model combine several valuation methods in order to get more accurate results. To determine the corporate asset value we have used the Gordon-like two-stage asset valuation model based on the calculation of the free cash flow to the firm. We have used the free cash flow to the firm to determine the corporate market value, which was calculated with use of the Black-Scholes option pricing model in frame of the two-dimensional Monte Carlo simulation method. The combined model and the use of the two-dimensional simulation model provides a better opportunity for the corporate value estimation.

  2. Reaction Ensemble Monte Carlo Simulation of Complex Molecular Systems.

    Science.gov (United States)

    Rosch, Thomas W; Maginn, Edward J

    2011-02-08

    Acceptance rules for reaction ensemble Monte Carlo (RxMC) simulations containing classically modeled atomistic degrees of freedom are derived for complex molecular systems where insertions and deletions are achieved gradually by utilizing the continuous fractional component (CFC) method. A self-consistent manner in which to utilize statistical mechanical data contained in ideal gas free energy parameters during RxMC moves is presented. The method is tested by applying it to two previously studied systems containing intramolecular degrees of freedom: the propene metathesis reaction and methyl-tert-butyl-ether (MTBE) synthesis. Quantitative agreement is found between the current results and those of Keil et al. (J. Chem. Phys. 2005, 122, 164705) for the propene metathesis reaction. Differences are observed between the equilibrium concentrations of the present study and those of Lísal et al. (AIChE J. 2000, 46, 866-875) for the MTBE reaction. It is shown that most of this difference can be attributed to an incorrect formulation of the Monte Carlo acceptance rule. Efficiency gains using CFC MC as opposed to single stage molecule insertions are presented.

  3. Determining MTF of digital detector system with Monte Carlo simulation

    Science.gov (United States)

    Jeong, Eun Seon; Lee, Hyung Won; Nam, Sang Hee

    2005-04-01

    We have designed a detector based on a-Se(amorphous Selenium) and done simulation the detector with Monte Carlo method. We will apply the cascaded linear system theory to determine the MTF for whole detector system. For direct comparison with experiment, we have simulated 139um pixel pitch and used simulated X-ray tube spectrum.

  4. Stochastic simulation and Monte-Carlo methods; Simulation stochastique et methodes de Monte-Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Graham, C. [Centre National de la Recherche Scientifique (CNRS), 91 - Gif-sur-Yvette (France); Ecole Polytechnique, 91 - Palaiseau (France); Talay, D. [Institut National de Recherche en Informatique et en Automatique (INRIA), 78 - Le Chesnay (France); Ecole Polytechnique, 91 - Palaiseau (France)

    2011-07-01

    This book presents some numerical probabilistic methods of simulation with their convergence speed. It combines mathematical precision and numerical developments, each proposed method belonging to a precise theoretical context developed in a rigorous and self-sufficient manner. After some recalls about the big numbers law and the basics of probabilistic simulation, the authors introduce the martingales and their main properties. Then, they develop a chapter on non-asymptotic estimations of Monte-Carlo method errors. This chapter gives a recall of the central limit theorem and precises its convergence speed. It introduces the Log-Sobolev and concentration inequalities, about which the study has greatly developed during the last years. This chapter ends with some variance reduction techniques. In order to demonstrate in a rigorous way the simulation results of stochastic processes, the authors introduce the basic notions of probabilities and of stochastic calculus, in particular the essential basics of Ito calculus, adapted to each numerical method proposed. They successively study the construction and important properties of the Poisson process, of the jump and deterministic Markov processes (linked to transport equations), and of the solutions of stochastic differential equations. Numerical methods are then developed and the convergence speed results of algorithms are rigorously demonstrated. In passing, the authors describe the probabilistic interpretation basics of the parabolic partial derivative equations. Non-trivial applications to real applied problems are also developed. (J.S.)

  5. Comparative evaluation of photon cross section libraries for materials of interest in PET Monte Carlo simulations

    CERN Document Server

    Zaidi, H

    1999-01-01

    the many applications of Monte Carlo modelling in nuclear medicine imaging make it desirable to increase the accuracy and computational speed of Monte Carlo codes. The accuracy of Monte Carlo simulations strongly depends on the accuracy in the probability functions and thus on the cross section libraries used for photon transport calculations. A comparison between different photon cross section libraries and parametrizations implemented in Monte Carlo simulation packages developed for positron emission tomography and the most recent Evaluated Photon Data Library (EPDL97) developed by the Lawrence Livermore National Laboratory was performed for several human tissues and common detector materials for energies from 1 keV to 1 MeV. Different photon cross section libraries and parametrizations show quite large variations as compared to the EPDL97 coefficients. This latter library is more accurate and was carefully designed in the form of look-up tables providing efficient data storage, access, and management. Toge...

  6. Catfish: A Monte Carlo simulator for black holes at the LHC

    CERN Document Server

    Cavaglià, M; Cremaldi, L; Summers, D

    2006-01-01

    We present a new Fortran Monte Carlo generator to simulate black hole events at CERN's Large Hadron Collider. The generator interfaces to the PYTHIA Monte Carlo fragmentation code. The physics of the BH generator includes, but not limited to, inelasticity effects, exact field emissivities, corrections to semiclassical black hole evaporation and gravitational energy loss at formation. These features are essential to realistically reconstruct the detector response and test different models of black hole formation and decay at the LHC.

  7. Catfish: A Monte Carlo simulator for black holes at the LHC

    Science.gov (United States)

    Cavaglià, M.; Godang, R.; Cremaldi, L.; Summers, D.

    2007-09-01

    We present a new Fortran Monte Carlo generator to simulate black hole events at CERN's Large Hadron Collider. The generator interfaces to the PYTHIA Monte Carlo fragmentation code. The physics of the BH generator includes, but not limited to, inelasticity effects, exact field emissivities, corrections to semiclassical black hole evaporation and gravitational energy loss at formation. These features are essential to realistically reconstruct the detector response and test different models of black hole formation and decay at the LHC.

  8. Utilising Monte Carlo Simulation for the Valuation of Mining Concessions

    Directory of Open Access Journals (Sweden)

    Rosli Said

    2005-12-01

    Full Text Available Valuation involves the analyses of various input data to produce an estimated value. Since each input is itself often an estimate, there is an element of uncertainty in the input. This leads to uncertainty in the resultant output value. It is argued that a valuation must also convey information on the uncertainty, so as to be more meaningful and informative to the user. The Monte Carlo simulation technique can generate the information on uncertainty and is therefore potentially useful to valuation. This paper reports on the investigation that has been conducted to apply Monte Carlo simulation technique in mineral valuation, more specifically, in the valuation of a quarry concession.

  9. Implementation of Monte Carlo Simulations for the Gamma Knife System

    Energy Technology Data Exchange (ETDEWEB)

    Xiong, W [Memorial Sloan-Kettering Cancer Center/Mercy Medical Center, 1000 N Village Ave., Rockville Centre, NY 11570 (United States); Huang, D [Memorial Sloan-Kettering Cancer Center/Mercy Medical Center, 1000 N Village Ave., Rockville Centre, NY 11570 (United States); Lee, L [Memorial Sloan-Kettering Cancer Center/Mercy Medical Center, 1000 N Village Ave., Rockville Centre, NY 11570 (United States); Feng, J [Memorial Sloan-Kettering Cancer Center/Mercy Medical Center, 1000 N Village Ave., Rockville Centre, NY 11570 (United States); Morris, K [Memorial Sloan-Kettering Cancer Center/Mercy Medical Center, 1000 N Village Ave., Rockville Centre, NY 11570 (United States); Calugaru, E [Memorial Sloan-Kettering Cancer Center/Mercy Medical Center, 1000 N Village Ave., Rockville Centre, NY 11570 (United States); Burman, C [Memorial Sloan-Kettering Cancer Center/Mercy Medical Center, 1000 N Village Ave., Rockville Centre, NY 11570 (United States); Li, J [Fox Chase Cancer Center, 333 Cottman Ave., Philadelphia, PA 17111 (United States); Ma, C-M [Fox Chase Cancer Center, 333 Cottman Ave., Philadelphia, PA 17111 (United States)

    2007-06-15

    Currently the Gamma Knife system is accompanied with a treatment planning system, Leksell GammaPlan (LGP) which is a standard, computer-based treatment planning system for Gamma Knife radiosurgery. In LGP, the dose calculation algorithm does not consider the scatter dose contributions and the inhomogeneity effect due to the skull and air cavities. To improve the dose calculation accuracy, Monte Carlo simulations have been implemented for the Gamma Knife planning system. In this work, the 201 Cobalt-60 sources in the Gamma Knife unit are considered to have the same activity. Each Cobalt-60 source is contained in a cylindric stainless steel capsule. The particle phase space information is stored in four beam data files, which are collected in the inner sides of the 4 treatment helmets, after the Cobalt beam passes through the stationary and helmet collimators. Patient geometries are rebuilt from patient CT data. Twenty two Patients are included in the Monte Carlo simulation for this study. The dose is calculated using Monte Carlo in both homogenous and inhomogeneous geometries with identical beam parameters. To investigate the attenuation effect of the skull bone the dose in a 16cm diameter spherical QA phantom is measured with and without a 1.5mm Lead-covering and also simulated using Monte Carlo. The dose ratios with and without the 1.5mm Lead-covering are 89.8% based on measurements and 89.2% according to Monte Carlo for a 18mm-collimator Helmet. For patient geometries, the Monte Carlo results show that although the relative isodose lines remain almost the same with and without inhomogeneity corrections, the difference in the absolute dose is clinically significant. The average inhomogeneity correction is (3.9 {+-} 0.90) % for the 22 patients investigated. These results suggest that the inhomogeneity effect should be considered in the dose calculation for Gamma Knife treatment planning.

  10. Sequence-based Parameter Estimation for an Epidemiological Temporal Aftershock Forecasting Model using Markov Chain Monte Carlo Simulation

    Science.gov (United States)

    Jalayer, Fatemeh; Ebrahimian, Hossein

    2014-05-01

    Introduction The first few days elapsed after the occurrence of a strong earthquake and in the presence of an ongoing aftershock sequence are quite critical for emergency decision-making purposes. Epidemic Type Aftershock Sequence (ETAS) models are used frequently for forecasting the spatio-temporal evolution of seismicity in the short-term (Ogata, 1988). The ETAS models are epidemic stochastic point process models in which every earthquake is a potential triggering event for subsequent earthquakes. The ETAS model parameters are usually calibrated a priori and based on a set of events that do not belong to the on-going seismic sequence (Marzocchi and Lombardi 2009). However, adaptive model parameter estimation, based on the events in the on-going sequence, may have several advantages such as, tuning the model to the specific sequence characteristics, and capturing possible variations in time of the model parameters. Simulation-based methods can be employed in order to provide a robust estimate for the spatio-temporal seismicity forecasts in a prescribed forecasting time interval (i.e., a day) within a post-main shock environment. This robust estimate takes into account the uncertainty in the model parameters expressed as the posterior joint probability distribution for the model parameters conditioned on the events that have already occurred (i.e., before the beginning of the forecasting interval) in the on-going seismic sequence. The Markov Chain Monte Carlo simulation scheme is used herein in order to sample directly from the posterior probability distribution for ETAS model parameters. Moreover, the sequence of events that is going to occur during the forecasting interval (and hence affecting the seismicity in an epidemic type model like ETAS) is also generated through a stochastic procedure. The procedure leads to two spatio-temporal outcomes: (1) the probability distribution for the forecasted number of events, and (2) the uncertainty in estimating the

  11. Meaningful timescales from Monte Carlo simulations of molecular systems

    CERN Document Server

    Costa, Liborio I

    2016-01-01

    A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems with atomistic detail is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is associated with minima in the energy landscape, in the proposed method, the state of the system is associated with the set of paths traveled by the atoms and the transition probabilities for an atom to be displaced are proportional to the corresponding velocities. In this way, the number of possible state-to-state transitions is reduced to a discrete set, and a direct link between the Monte Carlo time step and true physical time is naturally established. The resulting rejection-free algorithm is validated against event-driven molecular dynamics: the equilibrium and non-equilibrium dynamics of hard disks converge to the exact results with decreasing displacement size.

  12. MODELING LEACHING OF VIRUSES BY THE MONTE CARLO METHOD

    Science.gov (United States)

    A predictive screening model was developed for fate and transport of viruses in the unsaturated zone. A database of input parameters allowed Monte Carlo analysis with the model. The resulting kernel densities of predicted attenuation during percolation indicated very ...

  13. Direct determination of liquid phase coexistence by Monte Carlo simulations

    NARCIS (Netherlands)

    Zweistra, H.J.A.; Besseling, N.A.M.

    2006-01-01

    A formalism to determine coexistence points by means of Monte Carlo simulations is presented. The general idea of the method is to perform a simulation simultaneously in several unconnected boxes which can exchange particles. At equilibrium, most of the boxes will be occupied by a homogeneous phase.

  14. Research of Monte Carlo Simulation in Commercial Bank Risk Management

    Institute of Scientific and Technical Information of China (English)

    BeimingXiao

    2004-01-01

    Simulation method is an important-tool in financial risk management. It can simulate financial variable or economic wriable and deal with non-linear or non-nominal issue. This paper analyzes the usage of "Monte Carlo" approach in commercial bank risk management.

  15. GATE Monte Carlo simulation in a cloud computing environment

    Science.gov (United States)

    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.

  16. Fission source sampling in coupled Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, Boerge; Dufek, Jan [KTH Royal Inst. of Technology, Stockholm (Sweden). Div. of Nuclear Research Technology

    2017-05-15

    We study fission source sampling methods suitable for the iterative way of solving coupled Monte Carlo neutronics problems. Specifically, we address the question as to how the initial Monte Carlo fission source should be optimally sampled at the beginning of each iteration step. We compare numerically two approaches of sampling the initial fission source; the tested techniques are derived from well-known methods for iterating the neutron flux in coupled simulations. The first technique samples the initial fission source using the source from the previous iteration step, while the other technique uses a combination of all previous steps for this purpose. We observe that the previous-step approach performs the best.

  17. Treatment plan evaluation for interstitial photodynamic therapy in a mouse model by Monte Carlo simulation with FullMonte

    Science.gov (United States)

    Cassidy, Jeffrey; Betz, Vaughn; Lilge, Lothar

    2015-02-01

    Monte Carlo (MC) simulation is recognized as the “gold standard” for biophotonic simulation, capturing all relevant physics and material properties at the perceived cost of high computing demands. Tetrahedral-mesh-based MC simulations particularly are attractive due to the ability to refine the mesh at will to conform to complicated geometries or user-defined resolution requirements. Since no approximations of material or light-source properties are required, MC methods are applicable to the broadest set of biophotonic simulation problems. MC methods also have other implementation features including inherent parallelism, and permit a continuously-variable quality-runtime tradeoff. We demonstrate here a complete MC-based prospective fluence dose evaluation system for interstitial PDT to generate dose-volume histograms on a tetrahedral mesh geometry description. To our knowledge, this is the first such system for general interstitial photodynamic therapy employing MC methods and is therefore applicable to a very broad cross-section of anatomy and material properties. We demonstrate that evaluation of dose-volume histograms is an effective variance-reduction scheme in its own right which greatly reduces the number of packets required and hence runtime required to achieve acceptable result confidence. We conclude that MC methods are feasible for general PDT treatment evaluation and planning, and considerably less costly than widely believed.

  18. Monte Carlo Simulation of Magnetization Behaviour of Co Nanowires

    Institute of Scientific and Technical Information of China (English)

    ZHONG Ke-Hua; HUANG Zhi-Gao; FENG Qian; JIANG Li-Qin; YANG Yan-Min; CHEN Zhi-Gao

    2006-01-01

    Based on the Monte Carlo method, we simulate the magnetization curves with various magnetic field orientations for various single Co nanowires at room temperature. The simulated switching field as a function of angle θ between the field and the wire axis is consistent well with the experimental data. Correspondingly, the coercivity as a function of angle θ is presented, which together with the switching field plays an important role on explaining the magnetic reversal mechanism. It is found that the angular dependence of coercivity depends on the diameter of nanowires, and the coercivity and switching field versus θ deviate markedly from the prediction from the classical uniform rotation mode in the chain-of-sphere model. Furthermore, the magnetic reversal configurations display that magnetization reversal in the wires with small diameters is a nucleation-propagation process, and it is similar to the curling spread process in the larger wires.

  19. Quantitative application of Monte Carlo simulation in Fire-PSA

    Energy Technology Data Exchange (ETDEWEB)

    Mangs, J.; Hostikka, S.; Korhonen, T. [Valtion Teknillinen Tutkimuskeskus, Espoo (Finland); Keski-Rahkonen, O.

    2007-05-15

    In a power plant a fire cell forms the basic subunit. Since the fire is initially located there, the full-scale time dependent fire simulation and estimation of target response must be performed within the fire cell. Conditional, time dependent damage probabilities in a fire cell can now be calculated for arbitrary targets (component or a subsystem) combining probabilistic (Monte Carlo) and deterministic simulation. For the latter a spectrum from simple correlations up to latest computational fluid dynamics models is available. Selection of the code is made according to the requirements form the target cell. Although calculations are numerically heavy, it is now economically possible and feasible to carry out quantitative fire-PSA for a complete plant iteratively with the main PSA. From real applications examples are shown on assessment of fire spread possibility in a relay room, and potential of fire spread on cables in a tunnel. (orig.)

  20. Monte Carlo simulation of electrical corona discharge in air

    Energy Technology Data Exchange (ETDEWEB)

    Settaouti, A.; Settaouti, L. [Electrotechnic Department, University of Sciences and Technology, P.O. Box 1505, El-M' naouar, Oran (Algeria)

    2011-01-15

    Electrical discharges play a key role in technologies; there are many industrial applications where the corona discharge is used. Air as insulator is probably the best compromise solution for many applications. All of this reflects on the great importance of the evaluation of the corona performance characteristics. Numerical simulation of the corona discharge helps to better understand the involved phenomena and optimize the corona devices. This paper is aimed at calculating the corona discharge in negative point-plane air gaps. To describe the non-equilibrium behavior of the electronic avalanches and to simulate the development of corona discharge the method of Monte Carlo has been used. This model provides the spatial-temporal local field and particles charged densities variations as well as the ionization front velocity. (author)

  1. Monte Carlo simulations of nanoscale focused neon ion beam sputtering.

    Science.gov (United States)

    Timilsina, Rajendra; Rack, Philip D

    2013-12-13

    A Monte Carlo simulation is developed to model the physical sputtering of aluminum and tungsten emulating nanoscale focused helium and neon ion beam etching from the gas field ion microscope. Neon beams with different beam energies (0.5-30 keV) and a constant beam diameter (Gaussian with full-width-at-half-maximum of 1 nm) were simulated to elucidate the nanostructure evolution during the physical sputtering of nanoscale high aspect ratio features. The aspect ratio and sputter yield vary with the ion species and beam energy for a constant beam diameter and are related to the distribution of the nuclear energy loss. Neon ions have a larger sputter yield than the helium ions due to their larger mass and consequently larger nuclear energy loss relative to helium. Quantitative information such as the sputtering yields, the energy-dependent aspect ratios and resolution-limiting effects are discussed.

  2. Event-chain Monte Carlo for classical continuous spin models

    Science.gov (United States)

    Michel, Manon; Mayer, Johannes; Krauth, Werner

    2015-10-01

    We apply the event-chain Monte Carlo algorithm to classical continuum spin models on a lattice and clarify the condition for its validity. In the two-dimensional XY model, it outperforms the local Monte Carlo algorithm by two orders of magnitude, although it remains slower than the Wolff cluster algorithm. In the three-dimensional XY spin glass model at low temperature, the event-chain algorithm is far superior to the other algorithms.

  3. Monte Carlo simulations of systems with complex energy landscapes

    Science.gov (United States)

    Wüst, T.; Landau, D. P.; Gervais, C.; Xu, Y.

    2009-04-01

    Non-traditional Monte Carlo simulations are a powerful approach to the study of systems with complex energy landscapes. After reviewing several of these specialized algorithms we shall describe the behavior of typical systems including spin glasses, lattice proteins, and models for "real" proteins. In the Edwards-Anderson spin glass it is now possible to produce probability distributions in the canonical ensemble and thermodynamic results of high numerical quality. In the hydrophobic-polar (HP) lattice protein model Wang-Landau sampling with an improved move set (pull-moves) produces results of very high quality. These can be compared with the results of other methods of statistical physics. A more realistic membrane protein model for Glycophorin A is also examined. Wang-Landau sampling allows the study of the dimerization process including an elucidation of the nature of the process.

  4. Simulation of photon energy spectra from Varian 2100C and 2300C/D Linacs: simplified estimates with PENELOPE Monte Carlo models.

    Science.gov (United States)

    Baumgartner, Andreas; Steurer, Andreas; Maringer, Franz Josef

    2009-11-01

    Photon energy spectra of Varian Clinac 2100C and 2300C/D treatment heads were calculated with PENELOPE-2006, using simplified Monte Carlo models. These spectra constitute the basis of beam models used for the calculation of correction factors required for the Austrian absorbed dose to water primary standard. To validate the models, simulated depth dose curves in water and calculated radiation quality factors (TPR(20,10)) were compared with ionization chamber measurements. In addition the results are discussed in context with detailed Monte Carlo studies from the literature in reference to mean spectral photon energy and degree of equivalence between simulated and calculated percentage-depth-dose curves. Mean absolute deviations between measured and simulated depth dose curves smaller than 2.0% were found. The differences between simulation and measurement of TPR(20,10) were smaller than 2.6%. This shows the usefulness of the simplified beam models in applications since their dependence on energy spectra and radiation quality is small in comparison to its energy range.

  5. Residual entropy of ice III from Monte Carlo simulation.

    Science.gov (United States)

    Kolafa, Jiří

    2016-03-28

    We calculated the residual entropy of ice III as a function of the occupation probabilities of hydrogen positions α and β assuming equal energies of all configurations. To do this, a discrete ice model with Bjerrum defect energy penalty and harmonic terms to constrain the occupation probabilities was simulated by the Metropolis Monte Carlo method for a range of temperatures and sizes followed by thermodynamic integration and extrapolation to N = ∞. Similarly as for other ices, the residual entropies are slightly higher than the mean-field (no-loop) approximation. However, the corrections caused by fluctuation of energies of ice samples calculated using molecular models of water are too large for accurate determination of the chemical potential and phase equilibria.

  6. Monte Carlo Simulation of Partially Confined Flexible Polymers

    NARCIS (Netherlands)

    Hermsen, G.F.; de Geeter, B.A.; van der Vegt, N.F.A.; Wessling, Matthias

    2002-01-01

    We have studied conformational properties of flexible polymers partially confined to narrow pores of different size using configurational biased Monte Carlo simulations under athermal conditions. The asphericity of the chain has been studied as a function of its center of mass position along the por

  7. Monte Carlo simulation of magnetic nanostructured thin films

    Institute of Scientific and Technical Information of China (English)

    Guan Zhi-Qiang; Yutaka Abe; Jiang Dong-Hua; Lin Hai; Yoshitake Yamazakia; Wu Chen-Xu

    2004-01-01

    @@ Using Monte Carlo simulation, we have compared the magnetic properties between nanostructured thin films and two-dimensional crystalline solids. The dependence of nanostructured properties on the interaction between particles that constitute the nanostructured thin films is also studied. The result shows that the parameters in the interaction potential have an important effect on the properties of nanostructured thin films at the transition temperatures.

  8. Quantum Monte Carlo simulation of topological phase transitions

    Science.gov (United States)

    Yamamoto, Arata; Kimura, Taro

    2016-12-01

    We study the electron-electron interaction effects on topological phase transitions by the ab initio quantum Monte Carlo simulation. We analyze two-dimensional class A topological insulators and three-dimensional Weyl semimetals with the long-range Coulomb interaction. The direct computation of the Chern number shows the electron-electron interaction modifies or extinguishes topological phase transitions.

  9. Monte Carlo Simulation Optimizing Design of Grid Ionization Chamber

    Institute of Scientific and Technical Information of China (English)

    ZHENG; Yu-lai; WANG; Qiang; YANG; Lu

    2013-01-01

    The grid ionization chamber detector is often used for measuring charged particles.Based on Monte Carlo simulation method,the energy loss distribution and electron ion pairs of alpha particle with different energy have been calculated to determine suitable filling gas in the ionization chamber filled with

  10. Testing Dependent Correlations with Nonoverlapping Variables: A Monte Carlo Simulation

    Science.gov (United States)

    Silver, N. Clayton; Hittner, James B.; May, Kim

    2004-01-01

    The authors conducted a Monte Carlo simulation of 4 test statistics or comparing dependent correlations with no variables in common. Empirical Type 1 error rates and power estimates were determined for K. Pearson and L. N. G. Filon's (1898) z, O. J. Dunn and V. A. Clark's (1969) z, J. H. Steiger's (1980) original modification of Dunn and Clark's…

  11. Play It Again: Teaching Statistics with Monte Carlo Simulation

    Science.gov (United States)

    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…

  12. Quantum Monte Carlo simulation of topological phase transitions

    CERN Document Server

    Yamamoto, Arata

    2016-01-01

    We study the electron-electron interaction effects on topological phase transitions by the ab-initio quantum Monte Carlo simulation. We analyze two-dimensional class A topological insulators and three-dimensional Weyl semimetals with the long-range Coulomb interaction. The direct computation of the Chern number shows the electron-electron interaction modifies or extinguishes topological phase transitions.

  13. Monte Carlo Simulation on Glueball Search at BESⅢ

    Institute of Scientific and Technical Information of China (English)

    QIN Hu; SHEN Xiao-Yan

    2007-01-01

    The J/ψ radiative decays are suggested as promising modes for glueball search. A full Monte Carlo simulation of J/ψ→γηη and γηη', based on the design of BESⅢ detector, is performed to study the sensitivity of searching for a possible tensor glueball at BESⅢ.

  14. Monte Carlo Simulation of Partially Confined Flexible Polymers

    NARCIS (Netherlands)

    Hermsen, G.F.; de Geeter, B.A.; van der Vegt, N.F.A.; Wessling, Matthias

    2002-01-01

    We have studied conformational properties of flexible polymers partially confined to narrow pores of different size using configurational biased Monte Carlo simulations under athermal conditions. The asphericity of the chain has been studied as a function of its center of mass position along the

  15. Dynamical Monte Carlo method for stochastic epidemic models

    CERN Document Server

    Aiello, O E

    2002-01-01

    A new approach to Dynamical Monte Carlo Methods is introduced to simulate markovian processes. We apply this approach to formulate and study an epidemic Generalized SIRS model. The results are in excellent agreement with the forth order Runge-Kutta method in a region of deterministic solution. Introducing local stochastic interactions, the Runge-Kutta method is not applicable, and we solve and check it self-consistently with a stochastic version of the Euler Method. The results are also analyzed under the herd-immunity concept.

  16. Gauge Potts model with generalized action: A Monte Carlo analysis

    Energy Technology Data Exchange (ETDEWEB)

    Fanchiotti, H.; Canal, C.A.G.; Sciutto, S.J.

    1985-08-15

    Results of a Monte Carlo calculation on the q-state gauge Potts model in d dimensions with a generalized action involving planar 1 x 1, plaquette, and 2 x 1, fenetre, loop interactions are reported. For d = 3 and q = 2, first- and second-order phase transitions are detected. The phase diagram for q = 3 presents only first-order phase transitions. For d = 2, a comparison with analytical results is made. Here also, the behavior of the numerical simulation in the vicinity of a second-order transition is analyzed.

  17. Virtual detector characterisation with Monte-Carlo simulations

    Science.gov (United States)

    Sukowski, F.; Yaneu Yaneu, J. F.; Salamon, M.; Ebert, S.; Uhlmann, N.

    2009-08-01

    In the field of X-ray imaging flat-panel detectors which convert X-rays into electrical signals, are widely used. For different applications, detectors differ in several specific parameters that can be used for characterizing the detector. At the Development Center X-ray Technology EZRT we studied the question how well these characteristics can be determined by only knowing the layer composition of a detector. In order to determine the required parameters, the Monte-Carlo (MC) simulation program ROSI [J. Giersch et al., Nucl. Instr. and Meth. A 509 (2003) 151] was used while taking into account all primary and secondary particle interactions as well as the focal spot size of the X-ray tube. For the study, the Hamamatsu C9311DK [Technical Datasheet Hamamatsu C9311DK flat panel sensor, Hamamatsu Photonics, ( www.hamamatsu.com)], a scintillator-based detector, and the Ajat DIC 100TL [Technical description of Ajat DIC 100TL, Ajat Oy Ltd., ( www.ajat.fi)], a direct converting semiconductor detector, were used. The layer compositions of the two detectors were implemented into the MC simulation program. The following characteristics were measured [N. Uhlmann et al., Nucl. Instr. and Meth. A 591 (2008) 46] and compared to simulation results: The basic spatial resolution (BSR), the modulation transfer function (MTF), the contrast sensitivity (CS) and the specific material thickness range (SMTR). To take scattering of optical photons into account DETECT2000 [C. Moisan et al., DETECT2000—A Program for Modeling Optical Properties of Scintillators, Department of Electrical and Computer Engineering, Laval University, Quebec City, 2000], another Monte-Carlo simulation was used.

  18. Measuring Renyi entanglement entropy in quantum Monte Carlo simulations.

    Science.gov (United States)

    Hastings, Matthew B; González, Iván; Kallin, Ann B; Melko, Roger G

    2010-04-16

    We develop a quantum Monte Carlo procedure, in the valence bond basis, to measure the Renyi entanglement entropy of a many-body ground state as the expectation value of a unitary Swap operator acting on two copies of the system. An improved estimator involving the ratio of Swap operators for different subregions enables convergence of the entropy in a simulation time polynomial in the system size. We demonstrate convergence of the Renyi entropy to exact results for a Heisenberg chain. Finally, we calculate the scaling of the Renyi entropy in the two-dimensional Heisenberg model and confirm that the Néel ground state obeys the expected area law for systems up to linear size L=32.

  19. Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene.

    Science.gov (United States)

    Zhang, Minhua; Chen, Lihang; Yang, Huaming; Sha, Xijiang; Ma, Jing

    2016-07-01

    Gibbs ensemble Monte Carlo simulation with configurational bias was employed to study the vapor-liquid equilibrium (VLE) for pure acetic acid and for a mixture of acetic acid and ethylene. An improved united-atom force field for acetic acid based on a Lennard-Jones functional form was proposed. The Lennard-Jones well depth and size parameters for the carboxyl oxygen and hydroxyl oxygen were determined by fitting the interaction energies of acetic acid dimers to the Lennard-Jones potential function. Four different acetic acid dimers and the proportions of them were considered when the force field was optimized. It was found that the new optimized force field provides a reasonable description of the vapor-liquid phase equilibrium for pure acetic acid and for the mixture of acetic acid and ethylene. Accurate values were obtained for the saturated liquid density of the pure compound (average deviation: 0.84 %) and for the critical points. The new optimized force field demonstrated greater accuracy and reliability in calculations of the solubility of the mixture of acetic acid and ethylene as compared with the results obtained with the original TraPPE-UA force field.

  20. Monte Carlo Simulation of three dimensional Edwards Anderson model with multi-spin coding and parallel tempering using MPI and CUDA

    Science.gov (United States)

    Feng, Sheng; Fang, Ye; Tam, Ka-Ming; Thakur, Bhupender; Yun, Zhifeng; Tomko, Karen; Moreno, Juana; Ramanujam, Jagannathan; Jarrell, Mark

    2013-03-01

    The Edwards Anderson model is a typical example of random frustrated system. It has been a long standing problem in computational physics due to its long relaxation time. Some important properties of the low temperature spin glass phase are still poorly understood after decades of study. The recent advances of GPU computing provide a new opportunity to substantially improve the simulations. We developed an MPI-CUDA hybrid code with multi-spin coding for parallel tempering Monte Carlo simulation of Edwards Anderson model. Since the system size is relatively small, and a large number of parallel replicas and Monte Carlo moves are required, the problem suits well for modern GPUs with CUDA architecture. We use the code to perform an extensive simulation on the three-dimensional Edwards Anderson model with an external field. This work is funded by the NSF EPSCoR LA-SiGMA project under award number EPS-1003897. This work is partly done on the machines of Ohio Supercomputer Center.

  1. Nonequilibrium Candidate Monte Carlo Simulations with Configurational Freezing Schemes.

    Science.gov (United States)

    Giovannelli, Edoardo; Gellini, Cristina; Pietraperzia, Giangaetano; Cardini, Gianni; Chelli, Riccardo

    2014-10-14

    Nonequilibrium Candidate Monte Carlo simulation [Nilmeier et al., Proc. Natl. Acad. Sci. U.S.A. 2011, 108, E1009-E1018] is a tool devised to design Monte Carlo moves with high acceptance probabilities that connect uncorrelated configurations. Such moves are generated through nonequilibrium driven dynamics, producing candidate configurations accepted with a Monte Carlo-like criterion that preserves the equilibrium distribution. The probability of accepting a candidate configuration as the next sample in the Markov chain basically depends on the work performed on the system during the nonequilibrium trajectory and increases with decreasing such a work. It is thus strategically relevant to find ways of producing nonequilibrium moves with low work, namely moves where dissipation is as low as possible. This is the goal of our methodology, in which we combine Nonequilibrium Candidate Monte Carlo with Configurational Freezing schemes developed by Nicolini et al. (J. Chem. Theory Comput. 2011, 7, 582-593). The idea is to limit the configurational sampling to particles of a well-established region of the simulation sample, namely the region where dissipation occurs, while leaving fixed the other particles. This allows to make the system relaxation faster around the region perturbed by the finite-time switching move and hence to reduce the dissipated work, eventually enhancing the probability of accepting the generated move. Our combined approach enhances significantly configurational sampling, as shown by the case of a bistable dimer immersed in a dense fluid.

  2. MONTE CARLO SIMULATION FOR MODELING THE EFFECT OF GROUND SEGMENT LOCATION ON IN-ORBIT RESPONSIVENESS OF LEO SUNSYNCHRONOUS SATELLITE S

    Institute of Scientific and Technical Information of China (English)

    M. Navabi; Hossein Bonyan Khamseh

    2011-01-01

    Responsiveness is a challenge for space systems to sustain competitive advantage over alternate non-spaceborne technologies.For a satellite in its operational orbit,in-orbit responsiveness is defined as the capability of the satellite to respond to a given demand in a timely manner.In this paper,it is shown that Average Wait Time (AWT) to pick up user demand from ground segment is the appropriate metric to evaluate the effect of ground segment location on in-orbit responsiveness of Low Earth Orbit (LEO) sunsynchronous satellites.This metric depends on pattern of ground segment access to satellite and distribution of user demands in time domain.A mathematical model is presented to determine pattern of ground segment access to satellite and concept of cumulative distribution function is used to simulate distribution of user demands for markets with different total demand scenarios.Monte Carlo simulations are employed to take account of uncertainty in distribution and total volume of user demands.Sampling error and standard deviation are used to ensure validity of AWT metric obtained from Monte Carlo simulations.Incorporation of the proposed metric in the ground segment site location process results in more responsive satellite systems which,in turn,lead to greater customer satisfaction levels and attractiveness of spaceborne systems for different applications.Finally,simulation results for a case study are presented.

  3. Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results

    Directory of Open Access Journals (Sweden)

    B. Hribar-Lee

    2013-01-01

    Full Text Available Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and integral equations theory (J. Chem. Phys., Vol. 137, 244502 (2012. Our objective of the present short work is to complement this study by considering univalent ions of unequal diameters in a mixture with the same soft-core fluid model. Specifically, we are interested in the analysis of changes of the temperature of maximum density (TMD lines with ion concentration for three model salt solutes, namely sodium chloride, potassium chloride and rubidium chloride models. We resort to Monte Carlo simulations for this purpose. Our discussion also involves the dependences of the pair contribution to excess entropy and of constant volume heat capacity on the temperature of maximum density line. Some examples of the microscopic structure of mixtures in question in terms of pair distributions functions are given in addition.

  4. Probabilistic uncertainty analysis based on Monte Carlo simulations of co-combustion of hazelnut hull and coal blends: Data-driven modeling and response surface optimization.

    Science.gov (United States)

    Buyukada, Musa

    2017-02-01

    The aim of present study is to investigate the thermogravimetric behaviour of the co-combustion of hazelnut hull (HH) and coal blends using three approaches: multi non-linear regression (MNLR) modeling based on Box-Behnken design (BBD) (1), optimization based on response surface methodology (RSM) (2), and probabilistic uncertainty analysis based on Monte Carlo simulation as a function of blend ratio, heating rate, and temperature (3). The response variable was predicted by the best-fit MNLR model with a predicted regression coefficient (R(2)pred) of 99.5%. Blend ratio of 90/10 (HH to coal, %wt), temperature of 405°C, and heating rate of 44°Cmin(-1) were determined as RSM-optimized conditions with a mass loss of 87.4%. The validation experiments with three replications were performed for justifying the predicted-mass loss percentage and 87.5%±0.2 of mass loss were obtained under RSM-optimized conditions. The probabilistic uncertainty analysis were performed by using Monte Carlo simulations.

  5. Accuracy of Monte Carlo simulations compared to in-vivo MDCT dosimetry

    Energy Technology Data Exchange (ETDEWEB)

    Bostani, Maryam, E-mail: mbostani@mednet.ucla.edu; McMillan, Kyle; Cagnon, Chris H.; McNitt-Gray, Michael F. [Departments of Biomedical Physics and Radiology, David Geffen School of Medicine, University of California, Los Angeles, Los Angeles, California 90024 (United States); Mueller, Jonathon W. [United States Air Force, Keesler Air Force Base, Biloxi, Mississippi 39534 (United States); Cody, Dianna D. [University of Texas M.D. Anderson Cancer Center, Houston, Texas 77030 (United States); DeMarco, John J. [Departments of Biomedical Physics and Radiation Oncology, David Geffen School of Medicine, University of California, Los Angeles, Los Angeles, California 90024 (United States)

    2015-02-15

    Purpose: The purpose of this study was to assess the accuracy of a Monte Carlo simulation-based method for estimating radiation dose from multidetector computed tomography (MDCT) by comparing simulated doses in ten patients to in-vivo dose measurements. Methods: MD Anderson Cancer Center Institutional Review Board approved the acquisition of in-vivo rectal dose measurements in a pilot study of ten patients undergoing virtual colonoscopy. The dose measurements were obtained by affixing TLD capsules to the inner lumen of rectal catheters. Voxelized patient models were generated from the MDCT images of the ten patients, and the dose to the TLD for all exposures was estimated using Monte Carlo based simulations. The Monte Carlo simulation results were compared to the in-vivo dose measurements to determine accuracy. Results: The calculated mean percent difference between TLD measurements and Monte Carlo simulations was −4.9% with standard deviation of 8.7% and a range of −22.7% to 5.7%. Conclusions: The results of this study demonstrate very good agreement between simulated and measured doses in-vivo. Taken together with previous validation efforts, this work demonstrates that the Monte Carlo simulation methods can provide accurate estimates of radiation dose in patients undergoing CT examinations.

  6. Calculating Remote Sensing Reflectance Uncertainties Using an Instrument Model Propagated Through Atmospheric Correction via Monte Carlo Simulations

    Science.gov (United States)

    Karakoylu, E.; Franz, B.

    2016-01-01

    First attempt at quantifying uncertainties in ocean remote sensing reflectance satellite measurements. Based on 1000 iterations of Monte Carlo. Data source is a SeaWiFS 4-day composite, 2003. The uncertainty is for remote sensing reflectance (Rrs) at 443 nm.

  7. Global Monte Carlo Simulation with High Order Polynomial Expansions

    Energy Technology Data Exchange (ETDEWEB)

    William R. Martin; James Paul Holloway; Kaushik Banerjee; Jesse Cheatham; Jeremy Conlin

    2007-12-13

    The functional expansion technique (FET) was recently developed for Monte Carlo simulation. The basic idea of the FET is to expand a Monte Carlo tally in terms of a high order expansion, the coefficients of which can be estimated via the usual random walk process in a conventional Monte Carlo code. If the expansion basis is chosen carefully, the lowest order coefficient is simply the conventional histogram tally, corresponding to a flat mode. This research project studied the applicability of using the FET to estimate the fission source, from which fission sites can be sampled for the next generation. The idea is that individual fission sites contribute to expansion modes that may span the geometry being considered, possibly increasing the communication across a loosely coupled system and thereby improving convergence over the conventional fission bank approach used in most production Monte Carlo codes. The project examined a number of basis functions, including global Legendre polynomials as well as “local” piecewise polynomials such as finite element hat functions and higher order versions. The global FET showed an improvement in convergence over the conventional fission bank approach. The local FET methods showed some advantages versus global polynomials in handling geometries with discontinuous material properties. The conventional finite element hat functions had the disadvantage that the expansion coefficients could not be estimated directly but had to be obtained by solving a linear system whose matrix elements were estimated. An alternative fission matrix-based response matrix algorithm was formulated. Studies were made of two alternative applications of the FET, one based on the kernel density estimator and one based on Arnoldi’s method of minimized iterations. Preliminary results for both methods indicate improvements in fission source convergence. These developments indicate that the FET has promise for speeding up Monte Carlo fission source

  8. In silico radiobiology: Have we reached the limit of Monte Carlo simulations?

    Science.gov (United States)

    Gholami, Y.; Toghyani, M.; Champion, C.; Kuncic, Z.

    2014-03-01

    Monte Carlo radiation transport models are increasingly being used to simulate biological damage. However, such radiation biophysics simulations require realistic molecular models for water, whereas existing Monte Carlo models are limited by their use of atomic cross-sections, which become inadequate for accurately modelling interactions of the very low-energy electrons that are responsible for biological damage. In this study, we borrow theoretical methods commonly employed in molecular dynamics simulations to model the molecular wavefunction of the water molecule as the first step towards deriving new molecular cross-sections. We calculate electron charge distributions for molecular water and find non-negligible differences between the vapor and liquid phases that can be attributed to intermolecular bonding in the condensed phase. We propose that a hybrid Monte Carlo - Molecular Dynamics (MC-MD) approach to modelling radiation biophysics will provide new insights into radiation damage and new opportunities to develop targeted molecular therapy strategies.

  9. Monte Carlo molecular simulation of phase-coexistence for oil production and processing

    KAUST Repository

    Li, Jun

    2011-01-01

    The Gibbs-NVT ensemble Monte Carlo method is used to simulate the liquid-vapor coexistence diagram and the simulation results of methane agree well with the experimental data in a wide range of temperatures. For systems with two components, the Gibbs-NPT ensemble Monte Carlo method is employed in the simulation while the mole fraction of each component in each phase is modeled as a Leonard-Jones fluid. As the results of Monte Carlo simulations usually contain huge statistical error, the blocking method is used to estimate the variance of the simulation results. Additionally, in order to improve the simulation efficiency, the step sizes of different trial moves is adjusted automatically so that their acceptance probabilities can approach to the preset values.

  10. Parametric links among Monte Carlo, phase-field, and sharp-interface models of interfacial motion.

    Science.gov (United States)

    Liu, Pu; Lusk, Mark T

    2002-12-01

    Parametric links are made among three mesoscale simulation paradigms: phase-field, sharp-interface, and Monte Carlo. A two-dimensional, square lattice, 1/2 Ising model is considered for the Monte Carlo method, where an exact solution for the interfacial free energy is known. The Monte Carlo mobility is calibrated as a function of temperature using Glauber kinetics. A standard asymptotic analysis relates the phase-field and sharp-interface parameters, and this allows the phase-field and Monte Carlo parameters to be linked. The result is derived without bulk effects but is then applied to a set of simulations with the bulk driving force included. An error analysis identifies the domain over which the parametric relationships are accurate.

  11. Synergies between an Observed Port and a Logistic Company: Application of the Discounted Cash–Flow Model and the Monte Carlo Simulation

    Directory of Open Access Journals (Sweden)

    Dragan Dejan

    2017-05-01

    Full Text Available The paper addresses an analysis of potential synergies in collaboration between an observed Port in the Mediterranean Sea and Central-European logistic railway-services based company. Both companies have established a strategic partnership. The main motive was cooperation in rail transport, with a particular emphasis on potential synergies that would a rail traffic have brought to a port’s business. For the purpose of synergies valuation under uncertain conditions, a Monte Carlo simulation-based framework with integrated discounted cash flow (DCF model is applied. The possible values of future synergies are calculated via the DCF model by simultaneously changing values of different uncertain financial parameters at each repetition of a Monte Carlo scenario-playing mechanism. In this process, predicted forecasts of future synergetic throughputs are also used for various types of observed cargo. As it turned out, the generated synergies’ values follow the approximate normal distribution. Based on statistical inference and analysis of probability intervals it was discovered that there might indeed exist certain important synergies in the collaboration between both companies. This fact has convinced us into a belief in the correctness of companies′ decision to enter into such kind of strategic cooperation.

  12. Longitudinal functional principal component modelling via Stochastic Approximation Monte Carlo

    KAUST Repository

    Martinez, Josue G.

    2010-06-01

    The authors consider the analysis of hierarchical longitudinal functional data based upon a functional principal components approach. In contrast to standard frequentist approaches to selecting the number of principal components, the authors do model averaging using a Bayesian formulation. A relatively straightforward reversible jump Markov Chain Monte Carlo formulation has poor mixing properties and in simulated data often becomes trapped at the wrong number of principal components. In order to overcome this, the authors show how to apply Stochastic Approximation Monte Carlo (SAMC) to this problem, a method that has the potential to explore the entire space and does not become trapped in local extrema. The combination of reversible jump methods and SAMC in hierarchical longitudinal functional data is simplified by a polar coordinate representation of the principal components. The approach is easy to implement and does well in simulated data in determining the distribution of the number of principal components, and in terms of its frequentist estimation properties. Empirical applications are also presented.

  13. Monte Carlo Simulation Program from the World Petroleum Assessment 2000, DDS-60 (Emc2.xls)

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — Monte Carlo programs described in chapter MC, Monte Carlo Simulation Method. Emc2.xls was the program used to calculate the estimates of undiscovered resources for...

  14. Mont Carlo Simulation Program from the World Petroleum Assessment 2000, DDS-60 (emcee.xls).xml

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — Monte Carlo programs described in chapter MC, Monte Carlo Simulation Method. Emc2.xls was the program used to calculate the estimates of undiscovered resources for...

  15. Monte Carlo Simulation Program from the World Petroleum Assessment 2000, DDS-60 (Emc2.xls).

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — Monte Carlo programs described in chapter MC, Monte Carlo Simulation Method. Emc2.xls was the program used to calculate the estimates of undiscovered resources for...

  16. Mont Carlo Simulation Program from the World Petroleum Assessment 2000, DDS-60 (emcee.xls)

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — Monte Carlo programs described in chapter MC, Monte Carlo Simulation Method. Emc2.xls was the program used to calculate the estimates of undiscovered resources for...

  17. Monte Carlo model for electron degradation in methane

    CERN Document Server

    Bhardwaj, Anil

    2015-01-01

    We present a Monte Carlo model for degradation of 1-10,000 eV electrons in an atmosphere of methane. The electron impact cross sections for CH4 are compiled and analytical representations of these cross sections are used as input to the model.model.Yield spectra, which provides information about the number of inelastic events that have taken place in each energy bin, is used to calculate the yield (or population) of various inelastic processes. The numerical yield spectra, obtained from the Monte Carlo simulations, is represented analytically, thus generating the Analytical Yield Spectra (AYS). AYS is employed to obtain the mean energy per ion pair and efficiencies of various inelastic processes.Mean energy per ion pair for neutral CH4 is found to be 26 (27.8) eV at 10 (0.1) keV. Efficiency calculation showed that ionization is the dominant process at energies >50 eV, for which more than 50% of the incident electron energy is used. Above 25 eV, dissociation has an efficiency of 27%. Below 10 eV, vibrational e...

  18. Monte Carlo Simulation of Argon in Nano-Space

    Institute of Scientific and Technical Information of China (English)

    CHEN Min; YANG Chun; GUO Zeng-Yuan

    2000-01-01

    Monte Carlo simulations are performed to investigate the thermodynamic properties of argon confined in nano-scale cubes constructed of graphite walls. A remarkable depression of the system pressures is observed. The simulations reveal that the length-scale of the cube, the magnitude of the interaction between the fluid and the graphite wall and the density of the fluid exhibit reasonable effects on the thermodynamic property shifts of the luid.

  19. Monte Carlo simulation of photon migration path in turbid media

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    A new method of Monte Carlo simulation is developed to simulate the photon migration path in a scattering medium after an ultrashort-pulse laser beam comes into the medium.The most probable trajectory of photons at an instant can be obtained with this method.How the photon migration paths are affected by the optical parameters of the scattering medium is analyzed.It is also concluded that the absorption coefficient has no effect on the most probable trajectory of photons.

  20. Assessing Excel VBA Suitability for Monte Carlo Simulation

    OpenAIRE

    2015-01-01

    Monte Carlo (MC) simulation includes a wide range of stochastic techniques used to quantitatively evaluate the behavior of complex systems or processes. Microsoft Excel spreadsheets with Visual Basic for Applications (VBA) software is, arguably, the most commonly employed general purpose tool for MC simulation. Despite the popularity of the Excel in many industries and educational institutions, it has been repeatedly criticized for its flaws and often described as questionable, if not complet...

  1. Monte Carlo Simulations of Neutron Oil well Logging Tools

    CERN Document Server

    Azcurra, M

    2002-01-01

    Monte Carlo simulations of simple neutron oil well logging tools into typical geological formations are presented.The simulated tools consist of both 14 MeV pulsed and continuous Am-Be neutron sources with time gated and continuous gamma ray detectors respectively.The geological formation consists of pure limestone with 15% absolute porosity in a wide range of oil saturation.The particle transport was performed with the Monte Carlo N-Particle Transport Code System, MCNP-4B.Several gamma ray spectra were obtained at the detector position that allow to perform composition analysis of the formation.In particular, the ratio C/O was analyzed as an indicator of oil saturation.Further calculations are proposed to simulate actual detector responses in order to contribute to understand the relation between the detector response with the formation composition

  2. Monte Carlo Simulations of Random Frustrated Systems on Graphics Processing Units

    Science.gov (United States)

    Feng, Sheng; Fang, Ye; Hall, Sean; Papke, Ariane; Thomasson, Cade; Tam, Ka-Ming; Moreno, Juana; Jarrell, Mark

    2012-02-01

    We study the implementation of the classical Monte Carlo simulation for random frustrated models using the multithreaded computing environment provided by the the Compute Unified Device Architecture (CUDA) on modern Graphics Processing Units (GPU) with hundreds of cores and high memory bandwidth. The key for optimizing the performance of the GPU computing is in the proper handling of the data structure. Utilizing the multi-spin coding, we obtain an efficient GPU implementation of the parallel tempering Monte Carlo simulation for the Edwards-Anderson spin glass model. In the typical simulations, we find over two thousand times of speed-up over the single threaded CPU implementation.

  3. Dynamic Monte Carlo simulation of chain growth polymerization and its concentration effect

    Institute of Scientific and Technical Information of China (English)

    LüWenqi

    2005-01-01

    [1]He, J., Zhang, H., Chen, J. et al., Monte Carlo simulation of kinetics and chain length distributions in living free-radical polymerization, Macromolecules, 1997, 30: 8010-8018.[2]Li, L., He, J., Yang, Y., Monte Carlo simulation on living radical polymerization with RAFT process, Chem. J. Chinese Univ. (in Chinese), 2000, 21(7): 1146-1148.[3]Ling, J., Shen, Z., Chen W., Algorithm and application of Monte Carlo simulation for multi-dispersive copolymerization system, Science in China, Series B, 2002, 45(3): 243-250.[4]Butte, A., Storti, G., Morbidelli, M., Evaluation of the chain length distribution in free-radical polymerization, 1. Bulk polymerization, Macromol. Theory Simul., 2002, 11: 22-36.[5]Smith, G. B., Russell, G. T., Heuts, J. P. A., Termination in dilute-solution free-radical polymerization: A composite model, Macromol. Theory Simul., 2003, 12: 299-314.[6]Zetterlund, P. B., Yamazoe, H., Yamada, B., Free radical bulk po- lymerization of styrene: Simulation of molecular weight distribu- tions to high conversion using experimentally obtained rate coef- ficients, Macromol. Theory Simul., 2003, 12: 379-385.[7]Binder, K., Paul, W., Monte Carlo simulations of polymer dy- namics: Recent advances, J. Polym. Sci., Polym. Phys. Ed., 1997, 35(1): 1-31.[8]Rouault, Y., Milchev, A., Monte Carlo study of living polymers with the bond-fluctuation method, Phys. Rev. E, 1995, 51(6): 5905-5910.[9]Jo, W. H., Lee, J. W., Lee, M. S. et al., Effect of interchange reactions on the molecular weight distribution of poly(ethylene terephthalate): A Monte Carlo simulation, J. Polym. Sci., Polym. Phys. Ed., 1996, 34: 725-729.[10]Jang, S. S., Ha, W. S., Jo, W. H. et al., Monte Carlo simulation of copolymerization by ester interchange reaction in miscible polyester blends, J. Polym. Sci., Polym. Phys. Ed., 1998, 36: 1637-1645.[11]Lee, Y. U., Jang, S. S., Jo, W. H., Off-lattice Monte Carlo simulation of hyperbranched polymers, 1. Polycondensation of AB2 type monomers, Macromol. Theory

  4. Application of Monte Carlo Simulations to Improve Basketball Shooting Strategy

    CERN Document Server

    Min, Byeong June

    2016-01-01

    The underlying physics of basketball shooting seems to be a straightforward example of the Newtonian mechanics that can easily be traced by numerical methods. However, a human basketball player does not make use of all the possible basketball trajectories. Instead, a basketball player will build up a database of successful shots and select the trajectory that has the greatest tolerance to small variations of the real world. We simulate the basketball player's shooting training as a Monte Carlo sequence to build optimal shooting strategies, such as the launch speed and angle of the basketball, and whether to take a direct shot or a bank shot, as a function of the player's court positions and height. The phase space volume that belongs to the successful launch velocities generated by Monte Carlo simulations are then used as the criterion to optimize a shooting strategy that incorporates not only mechanical, but human factors as well.

  5. Data decomposition of Monte Carlo particle transport simulations via tally servers

    Energy Technology Data Exchange (ETDEWEB)

    Romano, Paul K., E-mail: paul.k.romano@gmail.com [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States); Siegel, Andrew R., E-mail: siegala@mcs.anl.gov [Argonne National Laboratory, Theory and Computing Sciences, 9700 S Cass Ave., Argonne, IL 60439 (United States); Forget, Benoit, E-mail: bforget@mit.edu [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States); Smith, Kord, E-mail: kord@mit.edu [Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 77 Massachusetts Ave., Cambridge, MA 02139 (United States)

    2013-11-01

    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 algorithm 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.

  6. Stabilization effect of fission source in coupled Monte Carlo simulations

    Directory of Open Access Journals (Sweden)

    Börge Olsen

    2017-08-01

    Full Text Available A fission source can act as a stabilization element in coupled Monte Carlo simulations. We have observed this while studying numerical instabilities in nonlinear steady-state simulations performed by a Monte Carlo criticality solver that is coupled to a xenon feedback solver via fixed-point iteration. While fixed-point iteration is known to be numerically unstable for some problems, resulting in large spatial oscillations of the neutron flux distribution, we show that it is possible to stabilize it by reducing the number of Monte Carlo criticality cycles simulated within each iteration step. While global convergence is ensured, development of any possible numerical instability is prevented by not allowing the fission source to converge fully within a single iteration step, which is achieved by setting a small number of criticality cycles per iteration step. Moreover, under these conditions, the fission source may converge even faster than in criticality calculations with no feedback, as we demonstrate in our numerical test simulations.

  7. Monte Carlo simulation of a two-field effective Hamiltonian of complete wetting

    Science.gov (United States)

    Flesia, S.

    1997-04-01

    Recent work on the complete wetting transition for three-dimensional systems with short-ranged forces has emphasized the role played by the coupling of order-parameter fluctuations near the wall and depinning interface. It has been proposed that an effective two-field Hamiltonian, which predicts a renormalisation of the wetting parameter, could explain the controversy between the RG analysis of the capillary-wave model and Monte Carlo simulations on the Ising model. In this letter results of extensive Monte Carlo simulations of the two-field model are presented. The results are in agreement with prediction of a renormalized wetting parameter ω.

  8. Anybody can do Value at Risk: A Teaching Study using Parametric Computation and Monte Carlo Simulation

    Directory of Open Access Journals (Sweden)

    Yun Hsing Cheung

    2012-12-01

    Full Text Available The three main Value at Risk (VaR methodologies are historical, parametric and Monte Carlo Simulation.Cheung & Powell (2012, using a step-by-step teaching study, showed how a nonparametric historical VaRmodel could be constructed using Excel, thus benefitting teachers and researchers by providing them with areadily useable teaching study and an inexpensive and flexible VaR modelling option. This article extends thatwork by demonstrating how parametric and Monte Carlo Simulation VaR models can also be constructed inExcel, thus providing a total Excel modelling package encompassing all three VaR methods.

  9. Conceptual design and Monte Carlo simulations of the AGATA array

    Energy Technology Data Exchange (ETDEWEB)

    Farnea, E., E-mail: Enrico.Farnea@pd.infn.i [Istituto Nazionale di Fisica Nucleare, Sezione di Padova, Padova (Italy); Recchia, F.; Bazzacco, D. [Istituto Nazionale di Fisica Nucleare, Sezione di Padova, Padova (Italy); Kroell, Th. [Institut fuer Kernphysik, Technische Universitaet Darmstadt, Darmstadt (Germany); Podolyak, Zs. [Department of Physics, University of Surrey, Guildford (United Kingdom); Quintana, B. [Departamento de Fisica Fundamental, Universidad de Salamanca, Salamanca (Spain); Gadea, A. [Instituto de Fisica Corpuscular, CSIC-Universidad de Valencia, Valencia (Spain)

    2010-09-21

    The aim of the Advanced GAmma Tracking Array (AGATA) project is the construction of an array based on the novel concepts of pulse shape analysis and {gamma}-ray tracking with highly segmented Ge semiconductor detectors. The conceptual design of AGATA and its performance evaluation under different experimental conditions has required the development of a suitable Monte Carlo code. In this article, the description of the code as well as simulation results relevant for AGATA, are presented.

  10. Cassandra: An open source Monte Carlo package for molecular simulation.

    Science.gov (United States)

    Shah, Jindal K; Marin-Rimoldi, Eliseo; Mullen, Ryan Gotchy; Keene, Brian P; Khan, Sandip; Paluch, Andrew S; Rai, Neeraj; Romanielo, Lucienne L; Rosch, Thomas W; Yoo, Brian; Maginn, Edward J

    2017-07-15

    Cassandra is an open source atomistic Monte Carlo software package that is effective in simulating the thermodynamic properties of fluids and solids. The different features and algorithms used in Cassandra are described, along with implementation details and theoretical underpinnings to various methods used. Benchmark and example calculations are shown, and information on how users can obtain the package and contribute to it are provided. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  11. An Introduction to Monte Carlo Simulation of Statistical physics Problem

    OpenAIRE

    Murthy, K. P. N.

    2001-01-01

    A brief introduction to the technique of Monte Carlo simulations in statistical physics is presented. The topics covered include statistical ensembles random and pseudo random numbers, random sampling techniques, importance sampling, Markov chain, Metropolis algorithm, continuous phase transition, statistical errors from correlated and uncorrelated data, finite size scaling, n-fold way, critical slowing down, blocking technique,percolation, cluster algorithms, cluster counting, histogram tech...

  12. Two Dimensional Nucleation Process by Monte Carlo Simulation

    OpenAIRE

    T., Irisawa; K., Matsumoto; Y., Arima; T., Kan; Computer Center, Gakushuin University; Department of Physics, Gakushuin University

    1997-01-01

    Two dimensional nucleation process on substrate is investigated by Monte Carlo simulation, and the critical nucleus size and its waiting time are measured with a high accuracy. In order to measure the critical nucleus with a high accuracy, we calculate the attachment and the detachment rate to the nucleus directly, and define the critical nucleus size when both rate are equal. Using the kinematical nucleation theory by Nishioka, it is found that, our obtained kinematical two dimensional criti...

  13. Gas discharges modeling by Monte Carlo technique

    Directory of Open Access Journals (Sweden)

    Savić Marija

    2010-01-01

    Full Text Available The basic assumption of the Townsend theory - that ions produce secondary electrons - is valid only in a very narrow range of the reduced electric field E/N. In accordance with the revised Townsend theory that was suggested by Phelps and Petrović, secondary electrons are produced in collisions of ions, fast neutrals, metastable atoms or photons with the cathode, or in gas phase ionizations by fast neutrals. In this paper we tried to build up a Monte Carlo code that can be used to calculate secondary electron yields for different types of particles. The obtained results are in good agreement with the analytical results of Phelps and. Petrović [Plasma Sourc. Sci. Technol. 8 (1999 R1].

  14. Kinetic Monte Carlo simulations of void lattice formation during irradiation

    Science.gov (United States)

    Heinisch, H. L.; Singh, B. N.

    2003-11-01

    Over the last decade, molecular dynamics simulations of displacement cascades have revealed that glissile clusters of self-interstitial crowdions are formed directly in cascades and that they migrate one-dimensionally along close-packed directions with extremely low activation energies. Occasionally, under various conditions, a crowdion cluster can change its Burgers vector and glide along a different close-packed direction. The recently developed production bias model (PBM) of microstructure evolution under irradiation has been structured specifically to take into account the unique properties of the vacancy and interstitial clusters produced in the cascades. Atomic-scale kinetic Monte Carlo (KMC) simulations have played a useful role in understanding the defect reaction kinetics of one-dimensionally migrating crowdion clusters as a function of the frequency of direction changes. This has made it possible to incorporate the migration properties of crowdion clusters and changes in reaction kinetics into the PBM. In the present paper we utilize similar KMC simulations to investigate the significant role that crowdion clusters can play in the formation and stability of void lattices. The creation of stable void lattices, starting from a random distribution of voids, is simulated by a KMC model in which vacancies migrate three-dimensionally and self-interstitial atom (SIA) clusters migrate one-dimensionally, interrupted by directional changes. The necessity of both one-dimensional migration and Burgers vectors changes of SIA clusters for the production of stable void lattices is demonstrated, and the effects of the frequency of Burgers vector changes are described.

  15. Monte Carlo simulation of the spear reflectometer at LANSCE

    Energy Technology Data Exchange (ETDEWEB)

    Smith, G.S. [Los Alamos National Laboratory, NM (United States)

    1995-12-31

    The Monte Carlo instrument simulation code, MCLIB, contains elements to represent several components found in neutron spectrometers including slits, choppers, detectors, sources and various samples. Using these elements to represent the components of a neutron scattering instrument, one can simulate, for example, an inelastic spectrometer, a small angle scattering machine, or a reflectometer. In order to benchmark the code, we chose to compare simulated data from the MCLIB code with an actual experiment performed on the SPEAR reflectometer at LANSCE. This was done by first fitting an actual SPEAR data set to obtain the model scattering-length-density profile, {Beta}(z), for the sample and the substrate. Then these parameters were used as input values for the sample scattering function. A simplified model of SPEAR was chosen which contained all of the essential components of the instrument. A code containing the MCLIB subroutines was then written to simulate this simplified instrument. The resulting data was then fit and compared to the actual data set in terms of the statistics, resolution and accuracy.

  16. Monte Carlo Simulation as a Research Management Tool

    Energy Technology Data Exchange (ETDEWEB)

    Douglas, L. J.

    1986-06-01

    Monte Carlo simulation provides a research manager with a performance monitoring tool to supplement the standard schedule- and resource-based tools such as the Program Evaluation and Review Technique (PERT) and Critical Path Method (CPM). The value of the Monte Carlo simulation in a research environment is that it 1) provides a method for ranking competing processes, 2) couples technical improvements to the process economics, and 3) provides a mechanism to determine the value of research dollars. In this paper the Monte Carlo simulation approach is developed and applied to the evaluation of three competing processes for converting lignocellulosic biomass to ethanol. The technique is shown to be useful for ranking the processes and illustrating the importance of the timeframe of the analysis on the decision process. The results show that acid hydrolysis processes have higher potential for near-term application (2-5 years), while the enzymatic hydrolysis approach has an equal chance to be competitive in the long term (beyond 10 years).

  17. Monte Carlo simulation of virus introduction into the Netherlands.

    Science.gov (United States)

    Horst, H S; Dijkhuizen, A A; Huirne, R B; Meuwissen, M P

    1999-07-20

    In order to improve the understanding of the risk of introducing classical swine fever (CSF) and foot-and-mouth disease (FMD) into the Netherlands, a Monte Carlo simulation model was developed. The model, VIRiS (Virus Introduction Risk Simulation model) describes virus introduction into the Netherlands from outbreaks in other European countries. VIRiS is aimed at supporting decision makers involved in disease prevention. The model is based on historical and experimental data, supplemented with expert judgement, and provides the expected number, location and cause of primary outbreaks in the Netherlands. The paper gives a detailed description of the design and behaviour of VIRiS. The default outcomes of VIRiS show that in the current situation, the western and northern regions of the Netherlands are most prone to outbreaks of CSF and FMD. Most outbreaks originate from the countries neighbouring the Netherlands and the countries of southern Europe. Several alternative prevention strategies were evaluated using a combination of the VIRiS model and models describing the spread and economic consequences of outbreaks. A considerable financial window is available for measures aimed at speeding up the detection of epidemics in countries from which a Dutch outbreak may originate. Complete elimination of the risk associated with the risk factor 'returning trucks' reduces the annual losses due to FMD and CSF epidemics by approximately US$ 9 million. The approach is general and could also be applied to other diseases and countries.

  18. Modelling a gamma irradiation process using the Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Soares, Gabriela A.; Pereira, Marcio T., E-mail: gas@cdtn.br, E-mail: mtp@cdtn.br [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

    2011-07-01

    In gamma irradiation service it is of great importance the evaluation of absorbed dose in order to guarantee the service quality. When physical structure and human resources are not available for performing dosimetry in each product irradiated, the appliance of mathematic models may be a solution. Through this, the prediction of the delivered dose in a specific product, irradiated in a specific position and during a certain period of time becomes possible, if validated with dosimetry tests. At the gamma irradiation facility of CDTN, equipped with a Cobalt-60 source, the Monte Carlo method was applied to perform simulations of products irradiations and the results were compared with Fricke dosimeters irradiated under the same conditions of the simulations. The first obtained results showed applicability of this method, with a linear relation between simulation and experimental results. (author)

  19. ADSORPTION OF HARD SPHERE FLUID IN POROUS MATERIAL: A MONTE CARLO SIMULATION APPROACH FOR PRESSURE CALCULATION

    Directory of Open Access Journals (Sweden)

    P.Orea

    2003-01-01

    Full Text Available We have performed Monte Carlo simulations in the canonical ensemble of a hard-sphere fluid adsorbed in microporous media. The pressure of the adsorbed fluid is calculated by using an original procedure that includes the calculations of the pressure tensor components during the simulation. In order to confirm the equivalence of bulk and adsorbed fluid pressures, we have exploited the mechanical condition of equilibrium and performed additional canonical Monte Carlo simulations in a super system "bulk fluid + adsorbed fluid". When the configuration of a model porous media permits each of its particles to be in contact with adsorbed fluid particles, we found that these pressures are equal. Unlike the grand canonical Monte Carlo method, the proposed calculation approach can be used efficiently to obtain adsorption isotherms over a wide range of fluid densities and porosities of adsorbent.

  20. Monte Carlo simulation for morphology of nanoparticles and particle size distributions: comparison of the cluster–cluster aggregation model with the sectional method

    Energy Technology Data Exchange (ETDEWEB)

    Ono, Kiminori, E-mail: kiminori@tranpo.che.tohoku.ac.jp; Matsukawa, Yoshiya; Saito, Yasuhiro; Matsushita, Yohsuke; Aoki, Hideyuki [Tohoku University, Department of Chemical Engineering, Graduate School of Engineering (Japan); Era, Koki; Aoki, Takayuki; Yamaguchi, Togo [ASAHI CARBON CO., LTD. (Japan)

    2015-06-15

    This study presents the validity and ability of an aggregate mean free path cluster–cluster aggregation (AMP-CCA) model, which is a direct Monte Carlo simulation, to predict the aggregate morphology with diameters form about 15–200 nm by comparing the particle size distributions (PSDs) with the results of the previous stochastic approach. The PSDs calculated by the AMP-CCA model with the calculated aggregate as a coalesced spherical particle are in reasonable agreement with the results of the previous stochastic model regardless of the initial number concentration of particles. The shape analysis using two methods, perimeter fractal dimension and the shape categories, has demonstrated that the aggregate structures become complex with increasing the initial number concentration of particles. The AMP-CCA model provides a useful tool to calculate the aggregate morphology and PSD with reasonable accuracy.

  1. The impact of Monte Carlo simulation: a scientometric analysis of scholarly literature

    CERN Document Server

    Pia, Maria Grazia; Bell, Zane W; Dressendorfer, Paul V

    2010-01-01

    A scientometric analysis of Monte Carlo simulation and Monte Carlo codes has been performed over a set of representative scholarly journals related to radiation physics. The results of this study are reported and discussed. They document and quantitatively appraise the role of Monte Carlo methods and codes in scientific research and engineering applications.

  2. Learning About Ares I from Monte Carlo Simulation

    Science.gov (United States)

    Hanson, John M.; Hall, Charlie E.

    2008-01-01

    This paper addresses Monte Carlo simulation analyses that are being conducted to understand the behavior of the Ares I launch vehicle, and to assist with its design. After describing the simulation and modeling of Ares I, the paper addresses the process used to determine what simulations are necessary, and the parameters that are varied in order to understand how the Ares I vehicle will behave in flight. Outputs of these simulations furnish a significant group of design customers with data needed for the development of Ares I and of the Orion spacecraft that will ride atop Ares I. After listing the customers, examples of many of the outputs are described. Products discussed in this paper include those that support structural loads analysis, aerothermal analysis, flight control design, failure/abort analysis, determination of flight performance reserve, examination of orbit insertion accuracy, determination of the Upper Stage impact footprint, analysis of stage separation, analysis of launch probability, analysis of first stage recovery, thrust vector control and reaction control system design, liftoff drift analysis, communications analysis, umbilical release, acoustics, and design of jettison systems.

  3. A generic algorithm for Monte Carlo simulation of proton transport

    Energy Technology Data Exchange (ETDEWEB)

    Salvat, Francesc, E-mail: francesc.salvat@ub.edu

    2013-12-01

    A mixed (class II) algorithm for Monte Carlo simulation of the transport of protons, and other heavy charged particles, in matter is presented. The emphasis is on the electromagnetic interactions (elastic and inelastic collisions) which are simulated using strategies similar to those employed in the electron–photon code PENELOPE. Elastic collisions are described in terms of numerical differential cross sections (DCSs) in the center-of-mass frame, calculated from the eikonal approximation with the Dirac–Hartree–Fock–Slater atomic potential. The polar scattering angle is sampled by employing an adaptive numerical algorithm which allows control of interpolation errors. The energy transferred to the recoiling target atoms (nuclear stopping) is consistently described by transformation to the laboratory frame. Inelastic collisions are simulated from DCSs based on the plane–wave Born approximation (PWBA), making use of the Sternheimer–Liljequist model of the generalized oscillator strength, with parameters adjusted to reproduce (1) the electronic stopping power read from the input file, and (2) the total cross sections for impact ionization of inner subshells. The latter were calculated from the PWBA including screening and Coulomb corrections. This approach provides quite a realistic description of the energy-loss distribution in single collisions, and of the emission of X-rays induced by proton impact. The simulation algorithm can be readily modified to include nuclear reactions, when the corresponding cross sections and emission probabilities are available, and bremsstrahlung emission.

  4. A generic algorithm for Monte Carlo simulation of proton transport

    Science.gov (United States)

    Salvat, Francesc

    2013-12-01

    A mixed (class II) algorithm for Monte Carlo simulation of the transport of protons, and other heavy charged particles, in matter is presented. The emphasis is on the electromagnetic interactions (elastic and inelastic collisions) which are simulated using strategies similar to those employed in the electron-photon code PENELOPE. Elastic collisions are described in terms of numerical differential cross sections (DCSs) in the center-of-mass frame, calculated from the eikonal approximation with the Dirac-Hartree-Fock-Slater atomic potential. The polar scattering angle is sampled by employing an adaptive numerical algorithm which allows control of interpolation errors. The energy transferred to the recoiling target atoms (nuclear stopping) is consistently described by transformation to the laboratory frame. Inelastic collisions are simulated from DCSs based on the plane-wave Born approximation (PWBA), making use of the Sternheimer-Liljequist model of the generalized oscillator strength, with parameters adjusted to reproduce (1) the electronic stopping power read from the input file, and (2) the total cross sections for impact ionization of inner subshells. The latter were calculated from the PWBA including screening and Coulomb corrections. This approach provides quite a realistic description of the energy-loss distribution in single collisions, and of the emission of X-rays induced by proton impact. The simulation algorithm can be readily modified to include nuclear reactions, when the corresponding cross sections and emission probabilities are available, and bremsstrahlung emission.

  5. Monte Carlo simulation of electron back diffusion in argon

    Science.gov (United States)

    Radmilović, M.; Stojanović, V.; Petrović, Z. Lj.

    1999-10-01

    Monte Carlo simulation was applied to study the back-diffusion of electrons in argon at low and moderate values of E/N from 10Td to 10 kTd. Simulations were performed for gaps of 1 cm and for pressures corresponding to the breakdown voltages taken from experimental Paschen curves. Effects of inelastic collisions, ionization, reflection of electrons and anisotropic scattering as well as anisotropic initial and reflected angular distributions of electrons were included. A complete and detailed set of electron scattering cross sections that describes well electron transport in argon was used. We found a very good agreement of the results of simulations with the experimental data for well defined initial conditions, and with several models available in the literature.(A.V. Phelps and Z.LJ. Petrović), Plasma Sources Sci. Tehnol. 8, R21 (1999). While effect of reflection may be large, for realistic values of reflection coefficient and for realistic secondary electron productions the effect may be neglected for the accuracy required in gas discharge modeling.

  6. Monte Carlo Simulation for LINAC Standoff Interrogation of Nuclear Material

    Energy Technology Data Exchange (ETDEWEB)

    Clarke, Shaun D [ORNL; Flaska, Marek [ORNL; Miller, Thomas Martin [ORNL; Protopopescu, Vladimir A [ORNL; Pozzi, Sara A [ORNL

    2007-06-01

    The development of new techniques for the interrogation of shielded nuclear materials relies on the use of Monte Carlo codes to accurately simulate the entire system, including the interrogation source, the fissile target and the detection environment. The objective of this modeling effort is to develop analysis tools and methods-based on a relevant scenario-which may be applied to the design of future systems for active interrogation at a standoff. For the specific scenario considered here, the analysis will focus on providing the information needed to determine the type and optimum position of the detectors. This report describes the results of simulations for a detection system employing gamma rays to interrogate fissile and nonfissile targets. The simulations were performed using specialized versions of the codes MCNPX and MCNP-PoliMi. Both prompt neutron and gamma ray and delayed neutron fluxes have been mapped in three dimensions. The time dependence of the prompt neutrons in the system has also been characterized For this particular scenario, the flux maps generated with the Monte Carlo model indicate that the detectors should be placed approximately 50 cm behind the exit of the accelerator, 40 cm away from the vehicle, and 150 cm above the ground. This position minimizes the number of neutrons coming from the accelerator structure and also receives the maximum flux of prompt neutrons coming from the source. The lead shielding around the accelerator minimizes the gamma-ray background from the accelerator in this area. The number of delayed neutrons emitted from the target is approximately seven orders of magnitude less than the prompt neutrons emitted from the system. Therefore, in order to possibly detect the delayed neutrons, the detectors should be active only after all prompt neutrons have scattered out of the system. Preliminary results have shown this time to be greater than 5 ?s after the accelerator pulse. This type of system is illustrative of a

  7. Effects of milk yield, feed composition, and feed contamination with aflatoxin B1 on the aflatoxin M1 concentration in dairy cows’ milk investigated using Monte Carlo simulation modelling

    NARCIS (Netherlands)

    Fels, van der Ine; Camenzuli, Louise

    2016-01-01

    This study investigated the presence of aflatoxin M1 (AfM1) in dairy cows’ milk, given predefined scenarios for milk production, compound feed (CF) contamination with aflatoxin B1 (AfB1), and inclusion rates of ingredients, using Monte Carlo simulation modelling. The model simulated a typical

  8. Effects of milk yield, feed composition, and feed contamination with aflatoxin B1 on the aflatoxin M1 concentration in dairy cows’ milk investigated using Monte Carlo simulation modelling

    NARCIS (Netherlands)

    Fels, van der Ine; Camenzuli, Louise

    2016-01-01

    This study investigated the presence of aflatoxin M1 (AfM1) in dairy cows’ milk, given predefined scenarios for milk production, compound feed (CF) contamination with aflatoxin B1 (AfB1), and inclusion rates of ingredients, using Monte Carlo simulation modelling. The model simulated a typical dai

  9. A Monte Carlo algorithm for simulating fermions on Lefschetz thimbles

    CERN Document Server

    Alexandru, Andrei; Bedaque, Paulo

    2016-01-01

    A possible solution of the notorious sign problem preventing direct Monte Carlo calculations for systems with non-zero chemical potential is to deform the integration region in the complex plane to a Lefschetz thimble. We investigate this approach for a simple fermionic model. We introduce an easy to implement Monte Carlo algorithm to sample the dominant thimble. Our algorithm relies only on the integration of the gradient flow in the numerically stable direction, which gives it a distinct advantage over the other proposed algorithms. We demonstrate the stability and efficiency of the algorithm by applying it to an exactly solvable fermionic model and compare our results with the analytical ones. We report a very good agreement for a certain region in the parameter space where the dominant contribution comes from a single thimble, including a region where standard methods suffer from a severe sign problem. However, we find that there are also regions in the parameter space where the contribution from multiple...

  10. Inclusion of Quantum Confinement Effects in Self-Consistent Monte Carlo Device Simulations

    Directory of Open Access Journals (Sweden)

    R. W. Kelsall

    1998-01-01

    Full Text Available The design of Monte Carlo FET simulations is discussed, with specific attention to the methods used to describe quantum confinement effects. A new model is presented, which employs self-consistent coupling of Schrodinger, Poisson and Monte Carlo algorithms, and explicit calculation of the scattering rates between confined and unconfined states. Comparisons between the new model and a standard semi-classical Monte Carlo model are presented for a 0.1 μm gate-length In0.52Al0.48As/In0.53 Ga0.47As/InP MODFET. Whilst the quantum model yields minor corrections in the predicted output characteristics, it is found that these results can be achieved without repeated iterations of the Schrodinger equation.

  11. Gauss or Bernoulli? A Monte Carlo Comparison of the Performance of the Linear Mixed-Model and the Logistic Mixed-Model Analyses in Simulated Community Trials with a Dichotomous Outcome Variable at the Individual Level.

    Science.gov (United States)

    Hannan, Peter J.; Murray, David M.

    1996-01-01

    A Monte Carlo study compared performance of linear and logistic mixed-model analyses of simulated community trials having specific event rates, intraclass correlations, and degrees of freedom. Results indicate that in studies with adequate denominator degrees of freedom, the researcher may use either method of analysis, with certain cautions. (SLD)

  12. Monte Carlo Simulations of Cosmic Rays Hadronic Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Aguayo Navarrete, Estanislao; Orrell, John L.; Kouzes, Richard T.

    2011-04-01

    This document describes the construction and results of the MaCoR software tool, developed to model the hadronic interactions of cosmic rays with different geometries of materials. The ubiquity of cosmic radiation in the environment results in the activation of stable isotopes, referred to as cosmogenic activities. The objective is to use this application in conjunction with a model of the MAJORANA DEMONSTRATOR components, from extraction to deployment, to evaluate cosmogenic activation of such components before and after deployment. The cosmic ray showers include several types of particles with a wide range of energy (MeV to GeV). It is infeasible to compute an exact result with a deterministic algorithm for this problem; Monte Carlo simulations are a more suitable approach to model cosmic ray hadronic interactions. In order to validate the results generated by the application, a test comparing experimental muon flux measurements and those predicted by the application is presented. The experimental and simulated results have a deviation of 3%.

  13. Monte Carlo simulation of the PEMFC catalyst layer

    Institute of Scientific and Technical Information of China (English)

    WANG Hongxing; CAO Pengzhen; WANG Yuxin

    2007-01-01

    The performance of the polymer electrolyte membrane fuel cell (PEMFC) is greatly controlled by the structure of the catalyst layer.Low catalyst utilization is still a significant obstacle to the commercialization of the PEMFC.In order to get a fundamental understanding of the electrode structure and to find the limiting factor in the low catalyst utilization,it is necessary to develop the mechanical model on the effect of catalyst layer structure on the catalyst utilization and the performance of the PEMFC.In this work,the structure of the catalyst layer is studied based on the lattice model with the Monte Carlo simulation.The model can predict the effects of some catalyst layer components,such as Pt/C catalyst,electrolyte and gas pores,on the utilization of the catalyst and the cell performance.The simulation result shows that the aggregation of conduction grains can greatly affect the degree of catalyst utilization.The better the dispersion of the conduction grains,the larger the total effective area of the catalyst is.To achieve higher utilization,catalyst layer components must be distributed by means of engineered design,which can prevent aggregation.

  14. Monte Carlo simulations of ionization potential depression in dense plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Stransky, M., E-mail: stransky@fzu.cz [Department of Radiation and Chemical Physics, Institute of Physics ASCR, Na Slovance 2, 182 21 Prague 8 (Czech Republic)

    2016-01-15

    A particle-particle grand canonical Monte Carlo model with Coulomb pair potential interaction was used to simulate modification of ionization potentials by electrostatic microfields. The Barnes-Hut tree algorithm [J. Barnes and P. Hut, Nature 324, 446 (1986)] was used to speed up calculations of electric potential. Atomic levels were approximated to be independent of the microfields as was assumed in the original paper by Ecker and Kröll [Phys. Fluids 6, 62 (1963)]; however, the available levels were limited by the corresponding mean inter-particle distance. The code was tested on hydrogen and dense aluminum plasmas. The amount of depression was up to 50% higher in the Debye-Hückel regime for hydrogen plasmas, in the high density limit, reasonable agreement was found with the Ecker-Kröll model for hydrogen plasmas and with the Stewart-Pyatt model [J. Stewart and K. Pyatt, Jr., Astrophys. J. 144, 1203 (1966)] for aluminum plasmas. Our 3D code is an improvement over the spherically symmetric simplifications of the Ecker-Kröll and Stewart-Pyatt models and is also not limited to high atomic numbers as is the underlying Thomas-Fermi model used in the Stewart-Pyatt model.

  15. Monte Carlo modeling of recrystallization processes in α-uranium

    Science.gov (United States)

    Steiner, M. A.; McCabe, R. J.; Garlea, E.; Agnew, S. R.

    2017-08-01

    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 and test which recrystallization nucleation conditions within the microstructure are best validated by experimental observations. The simulations support prior observations that recrystallized nuclei within α-uranium form preferentially on non-twin high-angle grain boundary sites at 450 °C. They also demonstrate, in a new finding, that nucleation along these boundaries occurs only at a highly constrained subset of sites possessing the largest degrees of local deformation. Deformation in the EBSD data can be identified by the Kernel Average Misorientation (KAM), which may be considered as a proxy for the local geometrically necessary dislocation (GND) density.

  16. Kinetic Monte Carlo simulation of thin film growth

    Institute of Scientific and Technical Information of China (English)

    ZHANG; Peifeng(张佩峰); ZHENG; Xiaoping(郑小平); HE; Deyan(贺德衍)

    2003-01-01

    A three-dimensional kinetic Monte Carlo technique has been developed for simulating growth of thin Cu films. The model involves incident atom attachment, diffusion of the atoms on the growing surface, and detachment of the atoms from the growing surface. The related effect by surface atom diffusion was taken into account. A great improvement was made on calculation of the activation energy for atom diffusion based on a reasonable assumption of interaction potential between atoms. The surface roughness and the relative density of the films were simulated as the functions of growth substrate temperature and film thickness. The results showed that there exists an optimum growth temperature Topt at a given deposition rate. When the substrate temperature approaches to Topt, the growing surface becomes smoothing and the relative density of the films increases. The surface roughness minimizes and the relative density saturates at Topt. The surface roughness increases with an increment of substrate temperature when the temperature is higher than Topt. Topt iS a function of the deposition rate and the influence of the deposition rate on the surface roughness depends on the substrate temperatures. The simulation results also showed that the relative density decreases with the increasing of the deposition rate and the average thickness of the film.

  17. Reconstruction of Exposure to m-Xylene from Human Biomonitoring Data Using PBPK Modelling, Bayesian Inference, and Markov Chain Monte Carlo Simulation

    Directory of Open Access Journals (Sweden)

    Kevin McNally

    2012-01-01

    Full Text Available There are numerous biomonitoring programs, both recent and ongoing, to evaluate environmental exposure of humans to chemicals. Due to the lack of exposure and kinetic data, the correlation of biomarker levels with exposure concentrations leads to difficulty in utilizing biomonitoring data for biological guidance values. Exposure reconstruction or reverse dosimetry is the retrospective interpretation of external exposure consistent with biomonitoring data. We investigated the integration of physiologically based pharmacokinetic modelling, global sensitivity analysis, Bayesian inference, and Markov chain Monte Carlo simulation to obtain a population estimate of inhalation exposure to m-xylene. We used exhaled breath and venous blood m-xylene and urinary 3-methylhippuric acid measurements from a controlled human volunteer study in order to evaluate the ability of our computational framework to predict known inhalation exposures. We also investigated the importance of model structure and dimensionality with respect to its ability to reconstruct exposure.

  18. Reconstruction of Exposure to m-Xylene from Human Biomonitoring Data Using PBPK Modelling, Bayesian Inference, and Markov Chain Monte Carlo Simulation.

    Science.gov (United States)

    McNally, Kevin; Cotton, Richard; Cocker, John; Jones, Kate; Bartels, Mike; Rick, David; Price, Paul; Loizou, George

    2012-01-01

    There are numerous biomonitoring programs, both recent and ongoing, to evaluate environmental exposure of humans to chemicals. Due to the lack of exposure and kinetic data, the correlation of biomarker levels with exposure concentrations leads to difficulty in utilizing biomonitoring data for biological guidance values. Exposure reconstruction or reverse dosimetry is the retrospective interpretation of external exposure consistent with biomonitoring data. We investigated the integration of physiologically based pharmacokinetic modelling, global sensitivity analysis, Bayesian inference, and Markov chain Monte Carlo simulation to obtain a population estimate of inhalation exposure to m-xylene. We used exhaled breath and venous blood m-xylene and urinary 3-methylhippuric acid measurements from a controlled human volunteer study in order to evaluate the ability of our computational framework to predict known inhalation exposures. We also investigated the importance of model structure and dimensionality with respect to its ability to reconstruct exposure.

  19. Monte Carlo methods and models in finance and insurance

    CERN Document Server

    Korn, Ralf

    2010-01-01

    Offering a unique balance between applications and calculations, this book incorporates the application background of finance and insurance with the theory and applications of Monte Carlo methods. It presents recent methods and algorithms, including the multilevel Monte Carlo method, the statistical Romberg method, and the Heath-Platen estimator, as well as recent financial and actuarial models, such as the Cheyette and dynamic mortality models. The book enables readers to find the right algorithm for a desired application and illustrates complicated methods and algorithms with simple applicat

  20. Estimation of beryllium ground state energy by Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Kabir, K. M. Ariful [Department of Physical Sciences, School of Engineering and Computer Science, Independent University, Bangladesh (IUB) Dhaka (Bangladesh); Halder, Amal [Department of Mathematics, University of Dhaka Dhaka (Bangladesh)

    2015-05-15

    Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.

  1. Monte Carlo simulations of parapatric speciation

    Science.gov (United States)

    Schwämmle, V.; Sousa, A. O.; de Oliveira, S. M.

    2006-06-01

    Parapatric speciation is studied using an individual-based model with sexual reproduction. We combine the theory of mutation accumulation for biological ageing with an environmental selection pressure that varies according to the individuals geographical positions and phenotypic traits. Fluctuations and genetic diversity of large populations are crucial ingredients to model the features of evolutionary branching and are intrinsic properties of the model. Its implementation on a spatial lattice gives interesting insights into the population dynamics of speciation on a geographical landscape and the disruptive selection that leads to the divergence of phenotypes. Our results suggest that assortative mating is not an obligatory ingredient to obtain speciation in large populations at low gene flow.

  2. Calibration and Monte Carlo modelling of neutron long counters

    CERN Document Server

    Tagziria, H

    2000-01-01

    The Monte Carlo technique has become a very powerful tool in radiation transport as full advantage is taken of enhanced cross-section data, more powerful computers and statistical techniques, together with better characterisation of neutron and photon source spectra. At the National Physical Laboratory, calculations using the Monte Carlo radiation transport code MCNP-4B have been combined with accurate measurements to characterise two long counters routinely used to standardise monoenergetic neutron fields. New and more accurate response function curves have been produced for both long counters. A novel approach using Monte Carlo methods has been developed, validated and used to model the response function of the counters and determine more accurately their effective centres, which have always been difficult to establish experimentally. Calculations and measurements agree well, especially for the De Pangher long counter for which details of the design and constructional material are well known. The sensitivit...

  3. Monte Carlo Simulation of HERD Calorimeter

    CERN Document Server

    Xu, M; Dong, Y W; Lu, J G; Quan, Z; Wang, L; Wang, Z G; Wu, B B; Zhang, S N

    2014-01-01

    The High Energy cosmic-Radiation Detection (HERD) facility onboard China's Space Station is planned for operation starting around 2020 for about 10 years. It is designed as a next generation space facility focused on indirect dark matter search, precise cosmic ray spectrum and composition measurements up to the knee energy, and high energy gamma-ray monitoring and survey. The calorimeter plays an essential role in the main scientific objectives of HERD. A 3-D cubic calorimeter filled with high granularity crystals as active material is a very promising choice for the calorimeter. HERD is mainly composed of a 3-D calorimeter (CALO) surrounded by silicon trackers (TK) from all five sides except the bottom. CALO is made of 9261 cubes of LYSO crystals, corresponding to about 55 radiation lengths and 3 nuclear interaction lengths, respectively. Here the simulation results of the performance of CALO with GEANT4 and FLUKA are presented: 1) the total absorption CALO and its absorption depth for precise energy measure...

  4. Direct determination of liquid phase coexistence by Monte Carlo simulations.

    Science.gov (United States)

    Zweistra, Henk J A; Besseling, N A M

    2006-07-01

    A formalism to determine coexistence points by means of Monte Carlo simulations is presented. The general idea of the method is to perform a simulation simultaneously in several unconnected boxes which can exchange particles. At equilibrium, most of the boxes will be occupied by a homogeneous phase. The compositions of these boxes yield coexisting points on the binodal. However, since the overall composition is fixed, at least one of the boxes will contain an interface. We show that this does not affect the results, provided that the interface has no net curvature. We coin the name "Helmholtz-ensemble method," because the method is related to the well-known Gibbs-ensemble method, but the volume of the boxes is constant. Since the box volumes are constant, we expect that this method will be particularly useful for lattice models. The accuracy of the Helmholtz-ensemble method is benchmarked against known coexistence curves of the three-dimensional Ising model with excellent results.

  5. Parallel cluster labeling for large-scale Monte Carlo simulations

    CERN Document Server

    Flanigan, M; Flanigan, M; Tamayo, P

    1995-01-01

    We present an optimized version of a cluster labeling algorithm previously introduced by the authors. This algorithm is well suited for large-scale Monte Carlo simulations of spin models using cluster dynamics on parallel computers with large numbers of processors. The algorithm divides physical space into rectangular cells which are assigned to processors and combines a serial local labeling procedure with a relaxation process across nearest-neighbor processors. By controlling overhead and reducing inter-processor communication this method attains good computational speed-up and efficiency. Large systems of up to 65536 X 65536 spins have been simulated at updating speeds of 11 nanosecs/site (90.7 million spin updates/sec) using state-of-the-art supercomputers. In the second part of the article we use the cluster algorithm to study the relaxation of magnetization and energy on large Ising models using Swendsen-Wang dynamics. We found evidence that exponential and power law factors are present in the relaxatio...

  6. Using standard calibrated geometries to characterize a coaxial high purity germanium gamma detector for Monte Carlo simulations

    NARCIS (Netherlands)

    van der Graaf, E. R.; Dendooven, P.; Brandenburg, S.

    2014-01-01

    A detector model optimization procedure based on matching Monte Carlo simulations with measurements for two experimentally calibrated sample geometries which are frequently used in radioactivity measurement laboratories results in relative agreement within 5% between simulated and measured efficienc

  7. Volcanic Event Recurrence Rate Model (VERRM): Incorporating Radiometric Ages, Volcanic Stratigraphy and Paleomagnetic Data into a Monte Carlo Simulation to Estimate Uncertainty in Recurrence Rate through Time

    Science.gov (United States)

    Wilson, J. A.; Richardson, J. A.

    2015-12-01

    Traditional methods used to calculate recurrence rate of volcanism, such as linear regression, maximum likelihood and Weibull-Poisson distributions, are effective at estimating recurrence rate and confidence level, but these methods are unable to estimate uncertainty in recurrence rate through time. We propose a new model for estimating recurrence rate and uncertainty, Volcanic Event Recurrence Rate Model. VERRM is an algorithm that incorporates radiometric ages, volcanic stratigraphy and paleomagnetic data into a Monte Carlo simulation, generating acceptable ages for each event. Each model run is used to calculate recurrence rate using a moving average window. These rates are binned into discrete time intervals and plotted using the 5th, 50th and 95th percentiles. We present recurrence rates from Cima Volcanic Field (CA), Yucca Mountain (NV) and Arsia Mons (Mars). Results from Cima Volcanic Field illustrate how several K-Ar ages with large uncertainties obscure three well documented volcanic episodes. Yucca Mountain results are similar to published rates and illustrate the use of using the same radiometric age for multiple events in a spatially defined cluster. Arsia Mons results show a clear waxing/waning of volcanism through time. VERRM output may be used for a spatio-temporal model or to plot uncertainty in quantifiable parameters such as eruption volume or geochemistry. Alternatively, the algorithm may be reworked to constrain geomagnetic chrons. VERRM is implemented in Python 2.7 and takes advantage of NumPy, SciPy and matplotlib libraries for optimization and quality plotting presentation. A typical Monte Carlo simulation of 40 volcanic events takes a few minutes to couple hours to complete, depending on the bin size used to assign ages.

  8. Numerical investigation of turbomolecular pumps using the direct simulation Monte Carlo method with moving surfaces

    NARCIS (Netherlands)

    Versluis, R.; Dorsman, R.; Thielen, L.; Roos, M.E.

    2009-01-01

    A new approach for performing numerical direct simulation Monte Carlo (DSMC) simulations on turbomolecular pumps in the free molecular and transitional flow regimes is described. The chosen approach is to use surfaces that move relative to the grid to model the effect of rotors and stators on a gas

  9. Improved Monte Carlo model for multiple scattering calculations

    Institute of Scientific and Technical Information of China (English)

    Weiwei Cai; Lin Ma

    2012-01-01

    The coupling between the Monte Carlo (MC) method and geometrical optics to improve accuracy is investigated.The results obtained show improved agreement with previous experimental data,demonstrating that the MC method,when coupled with simple geometrical optics,can simulate multiple scattering with enhanced fidelity.

  10. From Electrodynamics to Monte Carlo Simulations

    Science.gov (United States)

    Rička, Jaro; Frenz, Martin

    Biological tissues are highly heterogenous condensed media, whose optical properties are quite difficult to model. In fact, it is much easier to say what tissues are not: they are not dilute suspensions of scattering sphere-like particles. This statement sounds much like a truism, which it is. However, the mathematics employed for the description of light propagation in tissues are a result of propagation theory associated with associated with incoherent stellar light in interstellar atmospheres [1], which certainly are such particle suspensions, even though extremely dilute. Surprisingly, these techniques are highly successful in propagating coherent laser light in tissues. The suggestive power of this success strongly influences the way we think about tissue optics: when thinking about scattering in tissues, one inevitably has Mie particles in mind. New approaches to tissue optics are now emerging. Instead of picturing the tissue as a cloud of independent particles, one seeks to characterize its random dense structure in terms of density correlation functions or spatial power spectra [2]. These developments appear to have drawn their inspiration from two sources. One is the wave propagation in turbulent atmosphere as discussed, e.g., in [3]; and the second inspiration are concepts from statistical physics that were originally developed for small angle X-ray and neutron scattering [2, 4-6] in soft condensed matter. Since soft condensed matter seems to be much closer to biological tissue than turbulent atmosphere, we shall pursue the second path. In small angle scattering one usually employs two assumptions: (i) the interaction of the radiation with the matter is weak, so that the scattering can be treated in the first Born approximation; multiple scattering is usually negligible; (ii) because of the inherently small scattering angle (typically 0.1-5°), polarization can be neglected. Fortunately, we can retain the first part of assumption (i), because the

  11. Simulations of atmospheric pressure discharge in a high-voltage nanosecond pulse using the particle-in-cell Monte Carlo collision model in noble gases

    Science.gov (United States)

    Shi, Feng; Wang, Dezhen; Ren, Chunsheng

    2008-06-01

    Atmospheric pressure discharge nonequilibrium plasmas have been applied to plasma processing with modern technology. Simulations of discharge in pure Ar and pure He gases at one atmospheric pressure by a high voltage trapezoidal nanosecond pulse have been performed using a one-dimensional particle-in-cell Monte Carlo collision (PIC-MCC) model coupled with a renormalization and weighting procedure (mapping algorithm). Numerical results show that the characteristics of discharge in both inert gases are very similar. There exist the effects of local reverse field and double-peak distributions of charged particles' density. The electron and ion energy distribution functions are also observed, and the discharge is concluded in the view of ionization avalanche in number. Furthermore, the independence of total current density is a function of time, but not of position.

  12. Parallelization of a Monte Carlo particle transport simulation code

    Science.gov (United States)

    Hadjidoukas, P.; Bousis, C.; Emfietzoglou, D.

    2010-05-01

    We have developed a high performance version of the Monte Carlo particle transport simulation code MC4. The original application code, developed in Visual Basic for Applications (VBA) for Microsoft Excel, was first rewritten in the C programming language for improving code portability. Several pseudo-random number generators have been also integrated and studied. The new MC4 version was then parallelized for shared and distributed-memory multiprocessor systems using the Message Passing Interface. Two parallel pseudo-random number generator libraries (SPRNG and DCMT) have been seamlessly integrated. The performance speedup of parallel MC4 has been studied on a variety of parallel computing architectures including an Intel Xeon server with 4 dual-core processors, a Sun cluster consisting of 16 nodes of 2 dual-core AMD Opteron processors and a 200 dual-processor HP cluster. For large problem size, which is limited only by the physical memory of the multiprocessor server, the speedup results are almost linear on all systems. We have validated the parallel implementation against the serial VBA and C implementations using the same random number generator. Our experimental results on the transport and energy loss of electrons in a water medium show that the serial and parallel codes are equivalent in accuracy. The present improvements allow for studying of higher particle energies with the use of more accurate physical models, and improve statistics as more particles tracks can be simulated in low response time.

  13. Monte Carlo Modeling of Crystal Channeling at High Energies

    CERN Document Server

    Schoofs, Philippe; Cerutti, Francesco

    Charged particles entering a crystal close to some preferred direction can be trapped in the electromagnetic potential well existing between consecutive planes or strings of atoms. This channeling effect can be used to extract beam particles if the crystal is bent beforehand. Crystal channeling is becoming a reliable and efficient technique for collimating beams and removing halo particles. At CERN, the installation of silicon crystals in the LHC is under scrutiny by the UA9 collaboration with the goal of investigating if they are a viable option for the collimation system upgrade. This thesis describes a new Monte Carlo model of planar channeling which has been developed from scratch in order to be implemented in the FLUKA code simulating particle transport and interactions. Crystal channels are described through the concept of continuous potential taking into account thermal motion of the lattice atoms and using Moliere screening function. The energy of the particle transverse motion determines whether or n...

  14. Monte Carlo simulation of a prototype photodetector used in radiotherapy

    CERN Document Server

    Kausch, C; Albers, D; Schmidt, R; Schreiber, B

    2000-01-01

    The imaging performance of prototype electronic portal imaging devices (EPID) has been investigated. Monte Carlo simulations have been applied to calculate the modulation transfer function (MTF( f )), the noise power spectrum (NPS( f )) and the detective quantum efficiency (DQE( f )) for different new type of EPIDs, which consist of a detector combination of metal or polyethylene (PE), a phosphor layer of Gd sub 2 O sub 2 S and a flat array of photodiodes. The simulated results agree well with measurements. Based on simulated results, possible optimization of these devices is discussed.

  15. Computed radiography simulation using the Monte Carlo code MCNPX

    Energy Technology Data Exchange (ETDEWEB)

    Correa, S.C.A. [Programa de Engenharia Nuclear/COPPE, Universidade Federal do Rio de Janeiro, Ilha do Fundao, Caixa Postal 68509, 21945-970, Rio de Janeiro, RJ (Brazil); Centro Universitario Estadual da Zona Oeste (CCMAT)/UEZO, Av. Manuel Caldeira de Alvarenga, 1203, Campo Grande, 23070-200, Rio de Janeiro, RJ (Brazil); Souza, E.M. [Programa de Engenharia Nuclear/COPPE, Universidade Federal do Rio de Janeiro, Ilha do Fundao, Caixa Postal 68509, 21945-970, Rio de Janeiro, RJ (Brazil); Silva, A.X., E-mail: ademir@con.ufrj.b [PEN/COPPE-DNC/Poli CT, Universidade Federal do Rio de Janeiro, Ilha do Fundao, Caixa Postal 68509, 21945-970, Rio de Janeiro, RJ (Brazil); Cassiano, D.H. [Instituto de Radioprotecao e Dosimetria/CNEN Av. Salvador Allende, s/n, Recreio, 22780-160, Rio de Janeiro, RJ (Brazil); Lopes, R.T. [Programa de Engenharia Nuclear/COPPE, Universidade Federal do Rio de Janeiro, Ilha do Fundao, Caixa Postal 68509, 21945-970, Rio de Janeiro, RJ (Brazil)

    2010-09-15

    Simulating X-ray images has been of great interest in recent years as it makes possible an analysis of how X-ray images are affected owing to relevant operating parameters. In this paper, a procedure for simulating computed radiographic images using the Monte Carlo code MCNPX is proposed. The sensitivity curve of the BaFBr image plate detector as well as the characteristic noise of a 16-bit computed radiography system were considered during the methodology's development. The results obtained confirm that the proposed procedure for simulating computed radiographic images is satisfactory, as it allows obtaining results comparable with experimental data.

  16. Monte Carlo simulation of electron beam air plasma characteristics

    Institute of Scientific and Technical Information of China (English)

    Deng Yong-Feng; Han Xian-Wei; Tan Chang

    2009-01-01

    A high-energy electron beam generator is used to generate a plasma in atmosphere. Based on a Monte Carlo toolkit named GEANT4,a model including complete physics processes is established to simulate the passage of the electron beam in air. Based on the model,the characteristics of the electron beam air plasma are calculated. The energy distribution of beam electrons (BEs) indicates that high-energy electrons almost reside in the centre region of the beam,but low-energy electrons always live in the fringe area. The energy deposition is calculated in two cases,i.e.,with and without secondary electrons (SEs). Analysis indicates that the energy deposition of Ses accounts for a large part of the total energy deposition. The results of the energy spectrum show that the electrons in the inlet layer of the low-pressure chamber (LPC) are monoenergetic,but the energy spectrum of the electrons in the outlet layer is not pure. The SEs are largely generated at the outlet of the LPC. Moreover,both the energy distribution of Bes and the magnitude of the density of SEs are closely related to the pressure of LPC. Thus,a conclusion is drawn that a low magnitude of LPC pressure is helpful for reducing the energy loss in the LPC and also useful for greatly increasing the secondary electron density in dense air.

  17. A Monte Carlo simulation technique to determine the optimal portfolio

    Directory of Open Access Journals (Sweden)

    Hassan Ghodrati

    2014-03-01

    Full Text Available During the past few years, there have been several studies for portfolio management. One of the primary concerns on any stock market is to detect the risk associated with various assets. One of the recognized methods in order to measure, to forecast, and to manage the existing risk is associated with Value at Risk (VaR, which draws much attention by financial institutions in recent years. VaR is a method for recognizing and evaluating of risk, which uses the standard statistical techniques and the method has been used in other fields, increasingly. The present study has measured the value at risk of 26 companies from chemical industry in Tehran Stock Exchange over the period 2009-2011 using the simulation technique of Monte Carlo with 95% confidence level. The used variability in the present study has been the daily return resulted from the stock daily price change. Moreover, the weight of optimal investment has been determined using a hybrid model called Markowitz and Winker model in each determined stocks. The results showed that the maximum loss would not exceed from 1259432 Rials at 95% confidence level in future day.

  18. A Monte Carlo simulation approach for flood risk assessment

    Science.gov (United States)

    Agili, Hachem; Chokmani, Karem; Oubennaceur, Khalid; Poulin, Jimmy; Marceau, Pascal

    2016-04-01

    Floods are the most frequent natural disaster and the most damaging in Canada. The issue of assessing and managing the risk related to this disaster has become increasingly crucial for both local and national authorities. Brigham, a municipality located in southern Quebec Province, is one of the heavily affected regions by this disaster because of frequent overflows of the Yamaska River reaching two to three times per year. Since Irene Hurricane which hit the region in 2011 causing considerable socio-economic damage, the implementation of mitigation measures has become a major priority for this municipality. To do this, a preliminary study to evaluate the risk to which this region is exposed is essential. Conventionally, approaches only based on the characterization of the hazard (e.g. floodplains extensive, flood depth) are generally adopted to study the risk of flooding. In order to improve the knowledge of this risk, a Monte Carlo simulation approach combining information on the hazard with vulnerability-related aspects of buildings has been developed. This approach integrates three main components namely hydrological modeling through flow-probability functions, hydraulic modeling using flow-submersion height functions and the study of buildings damage based on damage functions adapted to the Quebec habitat. The application of this approach allows estimating the annual average cost of damage caused by floods on buildings. The obtained results will be useful for local authorities to support their decisions on risk management and prevention against this disaster.

  19. McSCIA: application of the equivalence theorem in a Monte Carlo radiative transfer model for spherical shell

    NARCIS (Netherlands)

    Spada, F.M.; Krol, M.C.|info:eu-repo/dai/nl/078760410; Stammes, P.

    2006-01-01

    A new multiple-scattering Monte Carlo 3-D radiative transfer model named McSCIA (Monte Carlo for SCIAmachy) is presented. The backward technique is used to efficiently simulate narrow field of view instruments. The McSCIA algorithm has been formulated as a function of the Earth’s radius, and can

  20. McSCIA: application of the equivalence theorem in a Monte Carlo radiative transfer model for spherical shell atmospheres

    NARCIS (Netherlands)

    Spada, F.; Krol, M.C.; Stammes, P.

    2006-01-01

    A new multiple-scatteringMonte Carlo 3-D radiative transfer model named McSCIA (Monte Carlo for SCIA-machy) is presented. The backward technique is used to efficiently simulate narrow field of view instruments. The McSCIA algorithm has been formulated as a function of the Earth's radius, and can

  1. Quantifying the Effect of Undersampling in Monte Carlo Simulations Using SCALE

    Energy Technology Data Exchange (ETDEWEB)

    Perfetti, Christopher M [ORNL; Rearden, Bradley T [ORNL

    2014-01-01

    This study explores the effect of undersampling in Monte Carlo calculations on tally estimates and tally variance estimates for burnup credit applications. Steady-state Monte Carlo simulations were performed for models of several critical systems with varying degrees of spatial and isotopic complexity and the impact of undersampling on eigenvalue and flux estimates was examined. Using an inadequate number of particle histories in each generation was found to produce an approximately 100 pcm bias in the eigenvalue estimates, and biases that exceeded 10% in fuel pin flux estimates.

  2. Epistemic and systematic uncertainties in Monte Carlo simulation: an investigation in proton Bragg peak simulation

    CERN Document Server

    Pia, Maria Grazia; Lechner, Anton; Quintieri, Lina; Saracco, Paolo

    2010-01-01

    The issue of how epistemic uncertainties affect the outcome of Monte Carlo simulation is discussed by means of a concrete use case: the simulation of the longitudinal energy deposition profile of low energy protons. A variety of electromagnetic and hadronic physics models is investigated, and their effects are analyzed. Possible systematic effects are highlighted. The results identify requirements for experimental measurements capable of reducing epistemic uncertainties in the physics models.

  3. Inverse modeling of cloud-aerosol interactions -- Part 2: Sensitivity tests on liquid phase clouds using a Markov Chain Monte Carlo based simulation approach

    NARCIS (Netherlands)

    Partridge, D.G.; Vrugt, J.A.; Tunved, P.; Ekman, A.M.L.; Struthers, H.; Sooroshian, A.

    2012-01-01

    This paper presents a novel approach to investigate cloud-aerosol interactions by coupling a Markov chain Monte Carlo (MCMC) algorithm to an adiabatic cloud parcel model. Despite the number of numerical cloud-aerosol sensitivity studies previously conducted few have used statistical analysis tools t

  4. Patchy sticky hard spheres: analytical study and Monte Carlo simulations.

    Science.gov (United States)

    Fantoni, Riccardo; Gazzillo, Domenico; Giacometti, Achille; Miller, Mark A; Pastore, Giorgio

    2007-12-21

    We consider a fluid of hard spheres bearing one or two uniform circular adhesive patches, distributed so as not to overlap. Two spheres interact via a "sticky" Baxter potential if the line joining the centers of the two spheres intersects a patch on each sphere, and via a hard sphere potential otherwise. We analyze the location of the fluid-fluid transition and of the percolation line as a function of the size of the patch (the fractional coverage of the sphere's surface) and of the number of patches within a virial expansion up to third order and within the first two terms (C0 and C1) of a class of closures Cn hinging on a density expansion of the direct correlation function. We find that the locations of the two lines depend sensitively on both the total adhesive coverage and its distribution. The treatment is almost fully analytical within the chosen approximate theory. We test our findings by means of specialized Monte Carlo simulations and find the main qualitative features of the critical behavior to be well captured in spite of the low density perturbative nature of the closure. The introduction of anisotropic attractions into a model suspension of spherical particles is a first step toward a more realistic description of globular proteins in solution.

  5. Monte Carlo Simulation of SATs in 2D

    Institute of Scientific and Technical Information of China (English)

    1996-01-01

    In this paper we use Monte Carlo simulation method to deal with SATs on a square lattice and a triangular lattice in two dimensions in the T→∞ limit.Besides that,the SAT model has been generalized in the coordination number q→∞ limit.The characteristics of SATs in the two limits q=3 and q→∞ have been qualitatively discussed.The obtained results reveal that the SATs have intermediate behaviors between that of SAWs and RWs.The critical exponents of SATs have intermediate behaviors between that of SAWs and RWs.The critical exponents of SATs are monotonous functions of q.With different q,SATs correspondingly belong to different universality classes.For example,on a hexagonal lattice,SATs and SAWs belong to the same universality class;in the limiting situation q→∞,SATs and RWs belong to the same universality class;when q=4 or q=6,SATs and SAWs or RWs belong to the different universality class.

  6. Monte Carlo Simulation for the Adsorption of Symmetric Triblock Copolymers

    Institute of Scientific and Technical Information of China (English)

    彭昌军; 李健康; 刘洪来; 胡英

    2004-01-01

    The adsorption behavior of symmetric triblock copolymers, Am/2BnAm/2, from a nonselective solvent at solid-liquid interface has been studied by Monte Carlo simulations on a simple lattice model. Either segment A or segment B is attractive, while the other is non-attractive to the surface. Influences of the adsorption energy,bulk concentration, chain composition and chain length on the microstructure of adsorbed layers are presented.The results show that the total surface coverage and the adsorption amount increases monotonically as the bulk concentration increases. The larger the adsorption energy and the higher the fraction of adsorbing segments, the higher the total surface coverage is exhibited. The product of surface coverage and the proportion of non-attractive segments are nearly independent of the chain length, and the logarithm of the adsorption amount is a linear function of the reciprocal of the reduced temperature. When the adsorption energy is larger, the adsorption amount exhibits a maximum as the fraction of adsorbing segment increases. The adsorption isotherms of copolymers with different length of non-attractive segments can be mapped onto a single curve under given adsorption energy. The adsorption layer thickness decreases as the adsorption energy and the fraction of adsorbing segments increases, but it increhses as the length of non-attractive segments increases. The tails mainly govern the adsorption layer thickness.

  7. Investigating Transmission Efficiency of Light Guide by Monte Carlo Simulation

    Institute of Scientific and Technical Information of China (English)

    LiChen; XiaoGuoqing; GuoZhongyan; ZhanWenlongt; SunZhiyu; WangMeng; ChenZhiqiang; MaoRuishi; BaiJie; HuZhengguo; ChenLixin

    2003-01-01

    A large area neutron detector to detect the energy of about 1 GeV neutron by time-of flight method will be installed at RIBLL II of CSR. To obtain good energy resolution, the time resolution of the detector is a crucial parameter. For this purpose, the transmission efficiency of the light guide to transport the photons from detec-tor unit to light sensitive detector has been investigated by Monte-Carlo simulation. Here, the simulations were done mainly with two types of the light guides, namely type A and type B as shown in Figs.1 and 2 respectively.

  8. More about Zener drag studies with Monte Carlo simulations

    Science.gov (United States)

    Di Prinzio, Carlos L.; Druetta, Esteban; Nasello, Olga Beatriz

    2013-03-01

    Grain growth (GG) processes in the presence of second-phase and stationary particles have been widely studied but the results found are inconsistent. We present new GG simulations in two- and three-dimensional (2D and 3D) polycrystalline samples with second phase stationary particles, using the Monte Carlo technique. Simulations using values of particle concentration greater than 15% and particle radii different from 1 or 3 are performed, thus covering a range of particle radii and concentrations not previously studied. It is shown that only the results for 3D samples follow Zener's law.

  9. Monte Carlo Simulation of Dosimetric Parameters for HYBRID PdI Source in Brachytherapy

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    A novel brachytherapy source model, ADVANTAGE HYBRID PdI, has been designed by CIAE For treatment of cancer. In this project, the purpose of this study is to obtain the dosimetric parameters of HYBRID PdI source. The Monte Carlo simulation

  10. Monte Carlo simulations of in-plane stacking disorder in hard-sphere crystals

    NARCIS (Netherlands)

    Miedema, P.S.; de Villeneuve, V.W.A.; Petukhov, A.V.

    2008-01-01

    On-lattice Monte Carlo simulations of colloidal random-stacking hard-sphere colloidal crystals are presented. The model yields close-packed crystals with random-stacking hexagonal structure. We find a significant amount of in-plane stacking disorder, which slowly anneals in the course of the simulat

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

    Science.gov (United States)

    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,…

  12. Quantum Monte Carlo simulation of a dissipative chain of Josephson junctions

    Energy Technology Data Exchange (ETDEWEB)

    Bobbert, P.A. (Delft Univ. of Tech. (Netherlands))

    1991-02-01

    The phase diagram of a chain of Josephson junctions with self-capacitance and Ohmic dissipation is studied in a Monte Carlo simulation. The problem is mapped onto a generalized 2d Coulomb gas model. Apart from the expected dipole transition a theoretically predicted quadrupole transition at a critical strength of the dissipation is clearly observed. (orig.).

  13. Monte Carlo simulation. The water regime in the gas diffusion layer of a PEM fuel cell; Monte-Carlo-Simulation. Wasserhaushalt in der GDL einer PEM-Brennstoffzelle

    Energy Technology Data Exchange (ETDEWEB)

    Seidenberger, Katrin; Wilhelm, Florian; Scholta, Joachim [Zentrum fuer Sonnenenergie- und Wasserstoff-Forschung Baden-Wuerttemberg (ZSW), Ulm (Germany)

    2011-04-15

    The life of a fuel cell is determined by the life of its components. A Monte Carlo model developed by Zentrum fuer Sonnenenergie- und Wasserstoff-Forschung Baden-Wuerttemberg (ZWS) focuses on the gas diffusion layer (GDL). The simulation program assumes a medium-scale water distribution, thus enabling the detection of water accumulation in the GDL. The results can be compared with experimental data, e.g. from synchrotron tomography measurements, and verified.

  14. Numerical simulations of a coupled radiative?conductive heat transfer model using a modified Monte Carlo method

    KAUST Repository

    Kovtanyuk, Andrey E.

    2012-01-01

    Radiative-conductive heat transfer in a medium bounded by two reflecting and radiating plane surfaces is considered. This process is described by a nonlinear system of two differential equations: an equation of the radiative heat transfer and an equation of the conductive heat exchange. The problem is characterized by anisotropic scattering of the medium and by specularly and diffusely reflecting boundaries. For the computation of solutions of this problem, two approaches based on iterative techniques are considered. First, a recursive algorithm based on some modification of the Monte Carlo method is proposed. Second, the diffusion approximation of the radiative transfer equation is utilized. Numerical comparisons of the approaches proposed are given in the case of isotropic scattering. © 2011 Elsevier Ltd. All rights reserved.

  15. Estimating radiation doses from multidetector CT using Monte Carlo simulations: effects of different size voxelized patient models on magnitudes of organ and effective dose.

    Science.gov (United States)

    DeMarco, J J; Cagnon, C H; Cody, D D; Stevens, D M; McCollough, C H; Zankl, M; Angel, E; McNitt-Gray, M F

    2007-05-07

    The purpose of this work is to examine the effects of patient size on radiation dose from CT scans. To perform these investigations, we used Monte Carlo simulation methods with detailed models of both patients and multidetector computed tomography (MDCT) scanners. A family of three-dimensional, voxelized patient models previously developed and validated by the GSF was implemented as input files using the Monte Carlo code MCNPX. These patient models represent a range of patient sizes and ages (8 weeks to 48 years) and have all radiosensitive organs previously identified and segmented, allowing the estimation of dose to any individual organ and calculation of patient effective dose. To estimate radiation dose, every voxel in each patient model was assigned both a specific organ index number and an elemental composition and mass density. Simulated CT scans of each voxelized patient model were performed using a previously developed MDCT source model that includes scanner specific spectra, including bowtie filter, scanner geometry and helical source path. The scan simulations in this work include a whole-body scan protocol and a thoracic CT scan protocol, each performed with fixed tube current. The whole-body scan simulation yielded a predictable decrease in effective dose as a function of increasing patient weight. Results from analysis of individual organs demonstrated similar trends, but with some individual variations. A comparison with a conventional dose estimation method using the ImPACT spreadsheet yielded an effective dose of 0.14 mSv mAs(-1) for the whole-body scan. This result is lower than the simulations on the voxelized model designated 'Irene' (0.15 mSv mAs(-1)) and higher than the models 'Donna' and 'Golem' (0.12 mSv mAs(-1)). For the thoracic scan protocol, the ImPACT spreadsheet estimates an effective dose of 0.037 mSv mAs(-1), which falls between the calculated values for Irene (0.042 mSv mAs(-1)) and Donna (0.031 mSv mAs(-1)) and is higher relative

  16. Monte Carlo simulations of single and coupled synthetic molecular motors.

    Science.gov (United States)

    Chen, C-M; Zuckermann, M

    2012-11-01

    We use a minimal model to study the processive motion of coupled synthetic molecular motors along a DNA track and we present data from Monte Carlo (MC) computer simulations based on this model. The model was originally proposed by Bromley et al. [HFSP J. 3, 204 (2009)] for studying the properties of a synthetic protein motor, the "Tumbleweed" (TW), and involves rigid Y-shaped motors diffusively rotating along the track while controlled by a series of periodically injected ligand pulses into the solution. The advantage of the model is that it mimics the mechanical properties of the TW motor in detail. Both the average first passage time which measures the diffusive motion of the motors, and the average dwell time on the track which measures their processivity are investigated by varying the parameters of the model. The latter includes ligand concentration and the range and strength of the binding interaction between motors and the track. In particular, it is of experimental interest to study the dependence of these dynamic time scales of the motors on the ligand concentration. Single rigid TW motors were first studied since no previous MC simulations of these motors have been performed. We first studied single motors for which we found a logarithmic decrease of the average first passage time and a logarithmic increase of the average dwell time with increasing ligand concentration. For two coupled motors, the dependence on ligand concentration is still logarithmic for the average first passage time but becomes linear for the average dwell time. This suggests a much greater stability in the processive motion of coupled motors as compared to single motors in the limit of large ligand concentration. By increasing the number of coupled motors, m, it was found that the average first passage time of the coupled motors only increases slowly with m while the average dwell time increases exponentially with m. Thus the stability of coupled motors on the track can be

  17. Monte Carlo simulation experiments on box-type radon dosimeter

    Science.gov (United States)

    Jamil, Khalid; Kamran, Muhammad; Illahi, Ahsan; Manzoor, Shahid

    2014-11-01

    Epidemiological studies show that inhalation of radon gas (222Rn) may be carcinogenic especially to mine workers, people living in closed indoor energy conserved environments and underground dwellers. It is, therefore, of paramount importance to measure the 222Rn concentrations (Bq/m3) in indoors environments. For this purpose, box-type passive radon dosimeters employing ion track detector like CR-39 are widely used. Fraction of the number of radon alphas emitted in the volume of the box type dosimeter resulting in latent track formation on CR-39 is the latent track registration efficiency. Latent track registration efficiency is ultimately required to evaluate the radon concentration which consequently determines the effective dose and the radiological hazards. In this research, Monte Carlo simulation experiments were carried out to study the alpha latent track registration efficiency for box type radon dosimeter as a function of dosimeter's dimensions and range of alpha particles in air. Two different self developed Monte Carlo simulation techniques were employed namely: (a) Surface ratio (SURA) method and (b) Ray hitting (RAHI) method. Monte Carlo simulation experiments revealed that there are two types of efficiencies i.e. intrinsic efficiency (ηint) and alpha hit efficiency (ηhit). The ηint depends upon only on the dimensions of the dosimeter and ηhit depends both upon dimensions of the dosimeter and range of the alpha particles. The total latent track registration efficiency is the product of both intrinsic and hit efficiencies. It has been concluded that if diagonal length of box type dosimeter is kept smaller than the range of alpha particle then hit efficiency is achieved as 100%. Nevertheless the intrinsic efficiency keeps playing its role. The Monte Carlo simulation experimental results have been found helpful to understand the intricate track registration mechanisms in the box type dosimeter. This paper explains that how radon concentration from the

  18. Monte-Carlo Simulation on Neutron Instruments at CARR

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The design of high resolution neutron powder diffractometer(HRPD) and two cold neutron guides(CNGs) to be built at China advanced research reactor(CARR) are studied by Monte-Carlo simulation technique.The HRPD instrument is desiged to have a minimum resolution of 0.2% and neutron fluence rate of greater than 106 cm-2 ·s-1 at sample position. The resolution curves, neutron fluence rate and effective neutron beam size at sample position are given. Differences in resolutions and intensity between the

  19. Monte Carlo Simulation for the MAGIC-II System

    CERN Document Server

    Carmona, E; Moralejo, A; Vitale, V; Sobczynska, D; Haffke, M; Bigongiari, C; Otte, N; Cabras, G; De Maria, M; De Sabata, F

    2007-01-01

    Within the year 2007, MAGIC will be upgraded to a two telescope system at La Palma. Its main goal is to improve the sensitivity in the stereoscopic/coincident operational mode. At the same time it will lower the analysis threshold of the currently running single MAGIC telescope. Results from the Monte Carlo simulations of this system will be discussed. A comparison of the two telescope system with the performance of one single telescope will be shown in terms of sensitivity, angular resolution and energy resolution.

  20. Implict Monte Carlo Radiation Transport Simulations of Four Test Problems

    Energy Technology Data Exchange (ETDEWEB)

    Gentile, N

    2007-08-01

    Radiation transport codes, like almost all codes, are difficult to develop and debug. It is helpful to have small, easy to run test problems with known answers to use in development and debugging. It is also prudent to re-run test problems periodically during development to ensure that previous code capabilities have not been lost. We describe four radiation transport test problems with analytic or approximate analytic answers. These test problems are suitable for use in debugging and testing radiation transport codes. We also give results of simulations of these test problems performed with an Implicit Monte Carlo photonics code.

  1. Monte Carlo simulation experiments on box-type radon dosimeter

    Energy Technology Data Exchange (ETDEWEB)

    Jamil, Khalid, E-mail: kjamil@comsats.edu.pk; Kamran, Muhammad; Illahi, Ahsan; Manzoor, Shahid

    2014-11-11

    Epidemiological studies show that inhalation of radon gas ({sup 222}Rn) may be carcinogenic especially to mine workers, people living in closed indoor energy conserved environments and underground dwellers. It is, therefore, of paramount importance to measure the {sup 222}Rn concentrations (Bq/m{sup 3}) in indoors environments. For this purpose, box-type passive radon dosimeters employing ion track detector like CR-39 are widely used. Fraction of the number of radon alphas emitted in the volume of the box type dosimeter resulting in latent track formation on CR-39 is the latent track registration efficiency. Latent track registration efficiency is ultimately required to evaluate the radon concentration which consequently determines the effective dose and the radiological hazards. In this research, Monte Carlo simulation experiments were carried out to study the alpha latent track registration efficiency for box type radon dosimeter as a function of dosimeter’s dimensions and range of alpha particles in air. Two different self developed Monte Carlo simulation techniques were employed namely: (a) Surface ratio (SURA) method and (b) Ray hitting (RAHI) method. Monte Carlo simulation experiments revealed that there are two types of efficiencies i.e. intrinsic efficiency (η{sub int}) and alpha hit efficiency (η{sub hit}). The η{sub int} depends upon only on the dimensions of the dosimeter and η{sub hit} depends both upon dimensions of the dosimeter and range of the alpha particles. The total latent track registration efficiency is the product of both intrinsic and hit efficiencies. It has been concluded that if diagonal length of box type dosimeter is kept smaller than the range of alpha particle then hit efficiency is achieved as 100%. Nevertheless the intrinsic efficiency keeps playing its role. The Monte Carlo simulation experimental results have been found helpful to understand the intricate track registration mechanisms in the box type dosimeter. This paper

  2. Proceedings of the first symposium on Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-01-01

    The first symposium on Monte Carlo simulation was held at Mitsubishi Research Institute, Otemachi, Tokyo, on 10th and 11st of September, 1998. This symposium was organized by Nuclear Code Research Committee at Japan Atomic Energy Research Institute. In the sessions, were presented orally 21 papers on code development, parallel calculation, reactor physics, burn-up, criticality, shielding safety, dose evaluation, nuclear fusion reactor, thermonuclear fusion plasma, nuclear transmutation, electromagnetic cascade, fuel cycle facility. Those presented papers are compiled in this proceedings. The 21 of the presented papers are indexed individually. (J.P.N.)

  3. New electron multiple scattering distributions for Monte Carlo transport simulation

    Energy Technology Data Exchange (ETDEWEB)

    Chibani, Omar (Haut Commissariat a la Recherche (C.R.S.), 2 Boulevard Franz Fanon, Alger B.P. 1017, Alger-Gare (Algeria)); Patau, Jean Paul (Laboratoire de Biophysique et Biomathematiques, Faculte des Sciences Pharmaceutiques, Universite Paul Sabatier, 35 Chemin des Maraichers, 31062 Toulouse cedex (France))

    1994-10-01

    New forms of electron (positron) multiple scattering distributions are proposed. The first is intended for use in the conditions of validity of the Moliere theory. The second distribution takes place when the electron path is so short that only few elastic collisions occur. These distributions are adjustable formulas. The introduction of some parameters allows impositions of the correct value of the first moment. Only positive and analytic functions were used in constructing the present expressions. This makes sampling procedures easier. Systematic tests are presented and some Monte Carlo simulations, as benchmarks, are carried out. ((orig.))

  4. Quantifying uncertainties in primordial nucleosynthesis without Monte Carlo simulations

    CERN Document Server

    Fiorentini, G; Sarkar, S; Villante, F L

    1998-01-01

    We present a simple method for determining the (correlated) uncertainties of the light element abundances expected from big bang nucleosynthesis, which avoids the need for lengthy Monte Carlo simulations. Our approach helps to clarify the role of the different nuclear reactions contributing to a particular elemental abundance and makes it easy to implement energy-independent changes in the measured reaction rates. As an application, we demonstrate how this method simplifies the statistical estimation of the nucleon-to-photon ratio through comparison of the standard BBN predictions with the observationally inferred abundances.

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

    Science.gov (United States)

    Pratx, Guillem; Xing, Lei

    2011-12-01

    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.

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

    Science.gov (United States)

    Ševecek, Pavel; Broz, Miroslav; Nesvorny, David; Durda, Daniel D.; Asphaug, Erik; Walsh, Kevin J.; Richardson, Derek C.

    2016-10-01

    Detailed models of asteroid collisions can yield important constrains for the evolution of the Main Asteroid Belt, but the respective parameter space is large and often unexplored. We thus performed a new set of simulations of asteroidal breakups, i.e. fragmentations of intact targets, subsequent gravitational reaccumulation and formation of small asteroid families, focusing on parent bodies with diameters D = 10 km.Simulations were performed with a smoothed-particle hydrodynamics (SPH) code (Benz & Asphaug 1994), combined with an efficient N-body integrator (Richardson et al. 2000). We assumed a number of projectile sizes, impact velocities and impact angles. The rheology used in the physical model does not include friction nor crushing; this allows for a direct comparison to results of Durda et al. (2007). Resulting size-frequency distributions are significantly different from scaled-down simulations with D = 100 km monolithic targets, although they may be even more different for pre-shattered targets.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 in N-body simulations of small asteroid families. Finally, we discuss various uncertainties related to SPH simulations.

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

    Science.gov (United States)

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

    2010-12-01

    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.

  8. Monte Carlo Simulation of Aqueous Dilute Solutions of Polyhydric Alcohols

    Science.gov (United States)

    Lilly, Arnys Clifton, Jr.

    In order to investigate the details of hydrogen bonding and solution molecular conformation of complex alcohols in water, isobaric-isothermal Monte Carlo simulations were carried out on several systems. The solutes investigated were ethanol, ethylene glycol, 1,2-propylene glycol, 1,3 -propylene glycol and glycerol. In addition, propane, which does not hydrogen bond but does form water hydrates, was simulated in aqueous solution. The complex alcohol-water systems are very nonideal in their behavior as a function of solute concentration down to very dilute solutions. The water model employed was TIP4P water^1 and the intermolecular potentials employed are of the Jorgensen type^2 in which the interactions between the molecules are represented by interaction sites usually located on nuclei. The interactions are represented by a sum of Coulomb and Lennard-Jones terms between all intermolecular pairs of sites. Intramolecular rotations in the solute are modeled by torsional potential energy functions taken from ethanol, 1-propanol and 2-propanol for C-O and C-C bond rotations. Quasi-component pair correlation functions were used to analyze the hydrogen bonding. Hydrogen bonds were classified as proton acceptor and proton donor bonds by analyzing the nearest neighbor pair correlation function between hydroxyl oxygen and hydrogen and between solvent-water hydrogen and oxygen. The results obtained for partial molar heats of solution are more negative than experimental values by 3.0 to 14 kcal/mol. In solution, all solutes reached a contracted molecular geometry with the OH groups generally on one side of the molecule. There is a tendency for the solute OH groups to hydrogen bond with water, with more proton acceptor bonds than proton donor bonds. The water -solute binding energies correlate with experimental measurements of the water-binding properties of the solute. ftn ^1Jorgensen, W. L. et al, J. Chem. Phys., 79, 926 (1983). ^2Jorgensen, W. L., J. Phys Chem., 87, 5304

  9. Monte Carlo simulation of the neutron monitor yield function

    Science.gov (United States)

    Mangeard, P.-S.; Ruffolo, D.; Sáiz, A.; Madlee, S.; Nutaro, T.

    2016-08-01

    Neutron monitors (NMs) are ground-based detectors that measure variations of the Galactic cosmic ray flux at GV range rigidities. Differences in configuration, electronics, surroundings, and location induce systematic effects on the calculation of the yield functions of NMs worldwide. Different estimates of NM yield functions can differ by a factor of 2 or more. In this work, we present new Monte Carlo simulations to calculate NM yield functions and perform an absolute (not relative) comparison with the count rate of the Princess Sirindhorn Neutron Monitor (PSNM) at Doi Inthanon, Thailand, both for the entire monitor and for individual counter tubes. We model the atmosphere using profiles from the Global Data Assimilation System database and the Naval Research Laboratory Mass Spectrometer, Incoherent Scatter Radar Extended model. Using FLUKA software and the detailed geometry of PSNM, we calculated the PSNM yield functions for protons and alpha particles. An agreement better than 9% was achieved between the PSNM observations and the simulated count rate during the solar minimum of December 2009. The systematic effect from the electronic dead time was studied as a function of primary cosmic ray rigidity at the top of the atmosphere up to 1 TV. We show that the effect is not negligible and can reach 35% at high rigidity for a dead time >1 ms. We analyzed the response function of each counter tube at PSNM using its actual dead time, and we provide normalization coefficients between count rates for various tube configurations in the standard NM64 design that are valid to within ˜1% for such stations worldwide.

  10. Monte Carlo simulation for simultaneous particle coagulation and deposition

    Institute of Scientific and Technical Information of China (English)

    ZHAO; Haibo; ZHENG; Chuguang

    2006-01-01

    The process of dynamic evolution in dispersed systems due to simultaneous particle coagulation and deposition is described mathematically by general dynamic equation (GDE). Monte Carlo (MC) method is an important approach of numerical solutions of GDE. However, constant-volume MC method exhibits the contradictory of low computation cost and high computation precision owing to the fluctuation of the number of simulation particles; constant-number MC method can hardly be applied to engineering application and general scientific quantitative analysis due to the continual contraction or expansion of computation domain. In addition, the two MC methods depend closely on the "subsystem" hypothesis, which constraints their expansibility and the scope of application. A new multi-Monte Carlo (MMC) method is promoted to take account of GDE for simultaneous particle coagulation and deposition. MMC method introduces the concept of "weighted fictitious particle" and is based on the "time-driven" technique. Furthermore MMC method maintains synchronously the computational domain and the total number of fictitious particles, which results in the latent expansibility of simulation for boundary condition, the space evolution of particle size distribution and even particle dynamics. The simulation results of MMC method for two special cases in which analytical solutions exist agree with analytical solutions well, which proves that MMC method has high and stable computational precision and low computation cost because of the constant and limited number of fictitious particles. Lastly the source of numerical error and the relative error of MMC method are analyzed, respectively.

  11. Simulation of the functioning of a gamma camera using Monte Carlo method; Simulacion del funcionamiento de una camara gamma mediante metodo Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Oramas Polo, I.

    2014-07-01

    This paper presents the simulation of the gamma camera Park Isocam II by Monte Carlo code SIMIND. This simulation allows detailed assessment of the functioning of the gamma camera. The parameters evaluated by means of the simulation are: the intrinsic uniformity with different window amplitudes, the system uniformity, the extrinsic spatial resolution, the maximum rate of counts, the intrinsic sensitivity, the system sensitivity, the energy resolution and the pixel size. The results of the simulation are compared and evaluated against the specifications of the manufacturer of the gamma camera and taking into account the National Protocol for Quality Control of Nuclear Medicine Instruments of the Cuban Medical Equipment Control Center. The simulation reported here demonstrates the validity of the SIMIND Monte Carlo code to evaluate the performance of the gamma camera Park Isocam II and as result a computational model of the camera has been obtained. (Author)

  12. Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion

    Science.gov (United States)

    Obot, I. B.; Kaya, Savaş; Kaya, Cemal; Tüzün, Burak

    2016-06-01

    DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N‧-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N‧-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide (BDTC), 4-(4-bromophenyl)-N‧-(4-hydroxybenzylidene)thiazole-2-carbohydrazide (BHTC) recently studied as corrosion inhibitor for steel in acid medium. Electronic parameters relevant to their inhibition activity such as EHOMO, ELUMO, Energy gap (ΔE), hardness (η), softness (σ), the absolute electronegativity (χ), proton affinity (PA) and nucleophilicity (ω) etc., were computed and discussed. Monte Carlo simulations were applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface. The theoretical data obtained are in most cases in agreement with experimental results.

  13. Non-Boltzmann Ensembles and Monte Carlo Simulations

    Science.gov (United States)

    Murthy, K. P. N.

    2016-10-01

    Boltzmann sampling based on Metropolis algorithm has been extensively used for simulating a canonical ensemble and for calculating macroscopic properties of a closed system at desired temperatures. An estimate of a mechanical property, like energy, of an equilibrium system, is made by averaging over a large number microstates generated by Boltzmann Monte Carlo methods. This is possible because we can assign a numerical value for energy to each microstate. However, a thermal property like entropy, is not easily accessible to these methods. The reason is simple. We can not assign a numerical value for entropy, to a microstate. Entropy is not a property associated with any single microstate. It is a collective property of all the microstates. Toward calculating entropy and other thermal properties, a non-Boltzmann Monte Carlo technique called Umbrella sampling was proposed some forty years ago. Umbrella sampling has since undergone several metamorphoses and we have now, multi-canonical Monte Carlo, entropic sampling, flat histogram methods, Wang-Landau algorithm etc. This class of methods generates non-Boltzmann ensembles which are un-physical. However, physical quantities can be calculated as follows. First un-weight a microstates of the entropic ensemble; then re-weight it to the desired physical ensemble. Carry out weighted average over the entropic ensemble to estimate physical quantities. In this talk I shall tell you of the most recent non- Boltzmann Monte Carlo method and show how to calculate free energy for a few systems. We first consider estimation of free energy as a function of energy at different temperatures to characterize phase transition in an hairpin DNA in the presence of an unzipping force. Next we consider free energy as a function of order parameter and to this end we estimate density of states g(E, M), as a function of both energy E, and order parameter M. This is carried out in two stages. We estimate g(E) in the first stage. Employing g

  14. Heterogeneous multiscale Monte Carlo simulations for gold nanoparticle radiosensitization.

    Science.gov (United States)

    Martinov, Martin P; Thomson, Rowan M

    2017-02-01

    To introduce the heterogeneous multiscale (HetMS) model for Monte Carlo simulations of gold nanoparticle dose-enhanced radiation therapy (GNPT), a model characterized by its varying levels of detail on different length scales within a single phantom; to apply the HetMS model in two different scenarios relevant for GNPT and to compare computed results with others published. The HetMS model is implemented using an extended version of the EGSnrc user-code egs_chamber; the extended code is tested and verified via comparisons with recently published data from independent GNP simulations. Two distinct scenarios for the HetMS model are then considered: (a) monoenergetic photon beams (20 keV to 1 MeV) incident on a cylinder (1 cm radius, 3 cm length); (b) isotropic point source (brachytherapy source spectra) at the center of a 2.5 cm radius sphere with gold nanoparticles (GNPs) diffusing outwards from the center. Dose enhancement factors (DEFs) are compared for different source energies, depths in phantom, gold concentrations, GNP sizes, and modeling assumptions, as well as with independently published values. Simulation efficiencies are investigated. The HetMS MC simulations account for the competing effects of photon fluence perturbation (due to gold in the scatter media) coupled with enhanced local energy deposition (due to modeling discrete GNPs within subvolumes). DEFs are most sensitive to these effects for the lower source energies, varying with distance from the source; DEFs below unity (i.e., dose decreases, not enhancements) can occur at energies relevant for brachytherapy. For example, in the cylinder scenario, the 20 keV photon source has a DEF of 3.1 near the phantom's surface, decreasing to less than unity by 0.7 cm depth (for 20 mg/g). Compared to discrete modeling of GNPs throughout the gold-containing (treatment) volume, efficiencies are enhanced by up to a factor of 122 with the HetMS approach. For the spherical phantom, DEFs vary with time for diffusion

  15. New techniques in Monte Carlo simulation: experience with a prototype of generic programming application to Geant4 physics processes

    CERN Document Server

    Pia, Maria Grazia; Begalli, Marcia; Quintieri, Lina; Saracco, Paolo; Sudhakar, Manju; Weidenspointner, Georg; Zoglauer, Andreas

    2010-01-01

    An investigation is in progress to evaluate extensively and quantitatively the possible benefits and drawbacks of new programming paradigms in a Monte Carlo simulation environment, namely in the domain of physics modeling. The prototype design and extensive benchmarks, including a variety of rigorous quantitative metrics, are presented. The results of this research project allow the evaluation of new software techniques for their possible adoption in Monte Carlo simulation on objective, quantitative ground.

  16. Multi-pass Monte Carlo simulation method in nuclear transmutations.

    Science.gov (United States)

    Mateescu, Liviu; Kadambi, N Prasad; Ravindra, Nuggehalli M

    2016-12-01

    Monte Carlo methods, in their direct brute simulation incarnation, bring realistic results if the involved probabilities, be they geometrical or otherwise, remain constant for the duration of the simulation. However, there are physical setups where the evolution of the simulation represents a modification of the simulated system itself. Chief among such evolving simulated systems are the activation/transmutation setups. That is, the simulation starts with a given set of probabilities, which are determined by the geometry of the system, the components and by the microscopic interaction cross-sections. However, the relative weight of the components of the system changes along with the steps of the simulation. A natural measure would be adjusting probabilities after every step of the simulation. On the other hand, the physical system has typically a number of components of the order of Avogadro's number, usually 10(25) or 10(26) members. A simulation step changes the characteristics for just a few of these members; a probability will therefore shift by a quantity of 1/10(25). Such a change cannot be accounted for within a simulation, because then the simulation should have then a number of at least 10(28) steps in order to have some significance. This is not feasible, of course. For our computing devices, a simulation of one million steps is comfortable, but a further order of magnitude becomes too big a stretch for the computing resources. We propose here a method of dealing with the changing probabilities, leading to the increasing of the precision. This method is intended as a fast approximating approach, and also as a simple introduction (for the benefit of students) in the very branched subject of Monte Carlo simulations vis-à-vis nuclear reactors. Copyright © 2016 Elsevier Ltd. All rights reserved.

  17. SciDAC Center for Simulation of Wave-Plasma Interactions - Iterated Finite-Orbit Monte Carlo Simulations with Full-Wave Fields for Modeling Tokamak ICRF Wave Heating Experiments - Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Myunghee [Retired; Chan, Vincent S. [General Atomics

    2014-02-28

    This final report describes the work performed under U.S. Department of Energy Cooperative Agreement DE-FC02-08ER54954 for the period April 1, 2011 through March 31, 2013. The goal of this project was to perform iterated finite-orbit Monte Carlo simulations with full-wall fields for modeling tokamak ICRF wave heating experiments. In year 1, the finite-orbit Monte-Carlo code ORBIT-RF and its iteration algorithms with the full-wave code AORSA were improved to enable systematical study of the factors responsible for the discrepancy in the simulated and the measured fast-ion FIDA signals in the DIII-D and NSTX ICRF fast-wave (FW) experiments. In year 2, ORBIT-RF was coupled to the TORIC full-wave code for a comparative study of ORBIT-RF/TORIC and ORBIT-RF/AORSA results in FW experiments.

  18. Towards standardization of x-ray beam filters in digital mammography and digital breast tomosynthesis: Monte Carlo simulations and analytical modelling

    Science.gov (United States)

    Shrestha, Suman; Vedantham, Srinivasan; Karellas, Andrew

    2017-03-01

    In digital breast tomosynthesis and digital mammography, the x-ray beam filter material and thickness vary between systems. Replacing K-edge filters with Al was investigated with the intent to reduce exposure duration and to simplify system design. Tungsten target x-ray spectra were simulated with K-edge filters (50 µm Rh; 50 µm Ag) and Al filters of varying thickness. Monte Carlo simulations were conducted to quantify the x-ray scatter from various filters alone, scatter-to-primary ratio (SPR) with compressed breasts, and to determine the radiation dose to the breast. These data were used to analytically compute the signal-difference-to-noise ratio (SDNR) at unit (1 mGy) mean glandular dose (MGD) for W/Rh and W/Ag spectra. At SDNR matched between K-edge and Al filtered spectra, the reductions in exposure duration and MGD were quantified for three strategies: (i) fixed Al thickness and matched tube potential in kilovolts (kV); (ii) fixed Al thickness and varying the kV to match the half-value layer (HVL) between Al and K-edge filtered spectra; and, (iii) matched kV and varying the Al thickness to match the HVL between Al and K-edge filtered spectra. Monte Carlo simulations indicate that the SPR with and without the breast were not different between Al and K-edge filters. Modelling for fixed Al thickness (700 µm) and kV matched to K-edge filtered spectra, identical SDNR was achieved with 37-57% reduction in exposure duration and with 2-20% reduction in MGD, depending on breast thickness. Modelling for fixed Al thickness (700 µm) and HVL matched by increasing the kV over (0,4) range, identical SDNR was achieved with 62-65% decrease in exposure duration and with 2-24% reduction in MGD, depending on breast thickness. For kV and HVL matched to K-edge filtered spectra by varying Al filter thickness over (700, 880) µm range, identical SDNR was achieved with 23-56% reduction in exposure duration and 2-20% reduction in MGD, depending on breast thickness. These

  19. A Monte Carlo-based model of gold nanoparticle radiosensitization

    Science.gov (United States)

    Lechtman, Eli Solomon

    The goal of radiotherapy is to operate within the therapeutic window - delivering doses of ionizing radiation to achieve locoregional tumour control, while minimizing normal tissue toxicity. A greater therapeutic ratio can be achieved by utilizing radiosensitizing agents designed to enhance the effects of radiation at the tumour. Gold nanoparticles (AuNP) represent a novel radiosensitizer with unique and attractive properties. AuNPs enhance local photon interactions, thereby converting photons into localized damaging electrons. Experimental reports of AuNP radiosensitization reveal this enhancement effect to be highly sensitive to irradiation source energy, cell line, and AuNP size, concentration and intracellular localization. This thesis explored the physics and some of the underlying mechanisms behind AuNP radiosensitization. A Monte Carlo simulation approach was developed to investigate the enhanced photoelectric absorption within AuNPs, and to characterize the escaping energy and range of the photoelectric products. Simulations revealed a 10 3 fold increase in the rate of photoelectric absorption using low-energy brachytherapy sources compared to megavolt sources. For low-energy sources, AuNPs released electrons with ranges of only a few microns in the surrounding tissue. For higher energy sources, longer ranged photoelectric products travelled orders of magnitude farther. A novel radiobiological model called the AuNP radiosensitization predictive (ARP) model was developed based on the unique nanoscale energy deposition pattern around AuNPs. The ARP model incorporated detailed Monte Carlo simulations with experimentally determined parameters to predict AuNP radiosensitization. This model compared well to in vitro experiments involving two cancer cell lines (PC-3 and SK-BR-3), two AuNP sizes (5 and 30 nm) and two source energies (100 and 300 kVp). The ARP model was then used to explore the effects of AuNP intracellular localization using 1.9 and 100 nm Au

  20. Spatial distribution sampling and Monte Carlo simulation of radioactive isotopes

    CERN Document Server

    Krainer, Alexander Michael

    2015-01-01

    This work focuses on the implementation of a program for random sampling of uniformly spatially distributed isotopes for Monte Carlo particle simulations and in specific FLUKA. With FLUKA it is possible to calculate the radio nuclide production in high energy fields. The decay of these nuclide, and therefore the resulting radiation field, however can only be simulated in the same geometry. This works gives the tool to simulate the decay of the produced nuclide in other geometries. With that the radiation field from an irradiated object can be simulated in arbitrary environments. The sampling of isotope mixtures was tested by simulating a 50/50 mixture of $Cs^{137}$ and $Co^{60}$. These isotopes are both well known and provide therefore a first reliable benchmark in that respect. The sampling of uniformly distributed coordinates was tested using the histogram test for various spatial distributions. The advantages and disadvantages of the program compared to standard methods are demonstrated in the real life ca...

  1. Z_3 Polyakov Loop Models and Inverse Monte-Carlo Methods

    CERN Document Server

    Wozar, Christian; Uhlmann, Sebastian; Wipf, Andreas; Heinzl, Thomas

    2007-01-01

    We study effective Polyakov loop models for SU(3) Yang-Mills theory at finite temperature. A comprehensive mean field analysis of the phase diagram is carried out and compared to the results obtained from Monte-Carlo simulations. We find a rich phase structure including ferromagnetic and antiferromagnetic phases. Due to the presence of a tricritical point the mean field approximation agrees very well with the numerical data. Critical exponents associated with second-order transitions coincide with those of the Z_3 Potts model. Finally, we employ inverse Monte-Carlo methods to determine the effective couplings in order to match the effective models to Yang-Mills theory.

  2. SIMIND Monte Carlo simulation of a single photon emission CT

    Directory of Open Access Journals (Sweden)

    Bahreyni Toossi M

    2010-01-01

    Full Text Available In this study, we simulated a Siemens E.CAM SPECT system using SIMIND Monte Carlo program to acquire its experimental characterization in terms of energy resolution, sensitivity, spatial resolution and imaging of phantoms using 99m Tc. The experimental and simulation data for SPECT imaging was acquired from a point source and Jaszczak phantom . Verification of the simulation was done by comparing two sets of images and related data obtained from the actual and simulated systems. Image quality was assessed by comparing image contrast and resolution. Simulated and measured energy spectra (with or without a collimator and spatial resolution from point sources in air were compared. The resulted energy spectra present similar peaks for the gamma energy of 99m Tc at 140 KeV. FWHM for the simulation calculated to14.01 KeV and 13.80 KeV for experimental data, corresponding to energy resolution of 10.01and 9.86% compared to defined 9.9% for both systems, respectively. Sensitivities of the real and virtual gamma cameras were calculated to 85.11 and 85.39 cps/MBq, respectively. The energy spectra of both simulated and real gamma cameras were matched. Images obtained from Jaszczak phantom, experimentally and by simulation, showed similarity in contrast and resolution. SIMIND Monte Carlo could successfully simulate the Siemens E.CAM gamma camera. The results validate the use of the simulated system for further investigation, including modification, planning, and developing a SPECT system to improve the quality of images.

  3. Exact special twist method for quantum Monte Carlo simulations

    Science.gov (United States)

    Dagrada, Mario; Karakuzu, Seher; Vildosola, Verónica Laura; Casula, Michele; Sorella, Sandro

    2016-12-01

    We present a systematic investigation of the special twist method introduced by Rajagopal et al. [Phys. Rev. B 51, 10591 (1995), 10.1103/PhysRevB.51.10591] for reducing finite-size effects in correlated calculations of periodic extended systems with Coulomb interactions and Fermi statistics. We propose a procedure for finding special twist values which, at variance with previous applications of this method, reproduce the energy of the mean-field infinite-size limit solution within an adjustable (arbitrarily small) numerical error. This choice of the special twist is shown to be the most accurate single-twist solution for curing one-body finite-size effects in correlated calculations. For these reasons we dubbed our procedure "exact special twist" (EST). EST only needs a fully converged independent-particles or mean-field calculation within the primitive cell and a simple fit to find the special twist along a specific direction in the Brillouin zone. We first assess the performances of EST in a simple correlated model such as the three-dimensional electron gas. Afterwards, we test its efficiency within ab initio quantum Monte Carlo simulations of metallic elements of increasing complexity. We show that EST displays an overall good performance in reducing finite-size errors comparable to the widely used twist average technique but at a much lower computational cost since it involves the evaluation of just one wave function. We also demonstrate that the EST method shows similar performances in the calculation of correlation functions, such as the ionic forces for structural relaxation and the pair radial distribution function in liquid hydrogen. Our conclusions point to the usefulness of EST for correlated supercell calculations; our method will be particularly relevant when the physical problem under consideration requires large periodic cells.

  4. Monte Carlo Simulation Of Emission Tomography And Other Medical Imaging Techniques.

    Science.gov (United States)

    Harrison, Robert L

    2010-01-05

    An introduction to Monte Carlo simulation of emission tomography. This paper reviews the history and principles of Monte Carlo simulation, then applies these principles to emission tomography using the public domain simulation package SimSET (a Simulation System for Emission Tomography) as an example. Finally, the paper discusses how the methods are modified for X-ray computed tomography and radiotherapy simulations.

  5. Accelerating particle-in-cell simulations using multilevel Monte Carlo

    Science.gov (United States)

    Ricketson, Lee

    2015-11-01

    Particle-in-cell (PIC) simulations have been an important tool in understanding plasmas since the dawn of the digital computer. Much more recently, the multilevel Monte Carlo (MLMC) method has accelerated particle-based simulations of a variety of systems described by stochastic differential equations (SDEs), from financial portfolios to porous media flow. The fundamental idea of MLMC is to perform correlated particle simulations using a hierarchy of different time steps, and to use these correlations for variance reduction on the fine-step result. This framework is directly applicable to the Langevin formulation of Coulomb collisions, as demonstrated in previous work, but in order to apply to PIC simulations of realistic scenarios, MLMC must be generalized to incorporate self-consistent evolution of the electromagnetic fields. We present such a generalization, with rigorous results concerning its accuracy and efficiency. We present examples of the method in the collisionless, electrostatic context, and discuss applications and extensions for the future.

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

    Science.gov (United States)

    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…

  7. Modeling of very low frequency (VLF radio wave signal profile due to solar flares using the GEANT4 Monte Carlo simulation coupled with ionospheric chemistry

    Directory of Open Access Journals (Sweden)

    S. Palit

    2013-09-01

    Full Text Available X-ray photons emitted during solar flares cause ionization in the lower ionosphere (~60 to 100 km in excess of what is expected to occur due to a quiet sun. Very low frequency (VLF radio wave signals reflected from the D-region of the ionosphere are affected by this excess ionization. In this paper, we reproduce the deviation in VLF signal strength during solar flares by numerical modeling. We use GEANT4 Monte Carlo simulation code to compute the rate of ionization due to a M-class flare and a X-class flare. The output of the simulation is then used in a simplified ionospheric chemistry model to calculate the time variation of electron density at different altitudes in the D-region of the ionosphere. The resulting electron density variation profile is then self-consistently used in the LWPC code to obtain the time variation of the change in VLF signal. We did the modeling of the VLF signal along the NWC (Australia to IERC/ICSP (India propagation path and compared the results with observations. The agreement is found to be very satisfactory.

  8. Critical behavior of the ferromagnetic q -state Potts model in fractal dimensions: Monte Carlo simulations on Sierpinski and Menger fractal structures

    Science.gov (United States)

    Monceau, Pascal

    2006-09-01

    The extension of the phase diagram of the q -state Potts model to noninteger dimension is investigated by means of Monte Carlo simulations on Sierpinski and Menger fractal structures. Both multicanonical and canonical simulations have been carried out with the help of the Wang-Landau and the Wolff cluster algorithms. Lower bounds are provided for the critical values qc of q where a first-order transition is expected in the cases of two structures whose fractal dimension is smaller than 2: The transitions associated with the seven-state and ten-state Potts models on Sierpinski carpets with fractal dimensions df≃1.8928 and df≃1.7925 , respectively, are shown to be second-order ones, the renormalization eigenvalue exponents yh are calculated, and bounds are provided for the renormalization eigenvalue exponents yt and the critical temperatures. Moreover, the results suggest that second-order transitions are expected to occur for very large values of q when the fractal dimension is lowered below 2—that is, in the case of hierarchically weakly connected systems with an infinite ramification order. At last, the transition associated with the four-state Potts model on a fractal structure with a dimension df≃2.631 is shown to be a weakly first-order one.

  9. Monte Carlo Euler approximations of HJM term structure financial models

    KAUST Repository

    Björk, Tomas

    2012-11-22

    We present Monte Carlo-Euler methods for a weak approximation problem related to the Heath-Jarrow-Morton (HJM) term structure model, based on Itô stochastic differential equations in infinite dimensional spaces, and prove strong and weak error convergence estimates. The weak error estimates are based on stochastic flows and discrete dual backward problems, and they can be used to identify different error contributions arising from time and maturity discretization as well as the classical statistical error due to finite sampling. Explicit formulas for efficient computation of sharp error approximation are included. Due to the structure of the HJM models considered here, the computational effort devoted to the error estimates is low compared to the work to compute Monte Carlo solutions to the HJM model. Numerical examples with known exact solution are included in order to show the behavior of the estimates. © 2012 Springer Science+Business Media Dordrecht.

  10. FREYA-a new Monte Carlo code for improved modeling of fission chains

    Energy Technology Data Exchange (ETDEWEB)

    Hagmann, C A; Randrup, J; Vogt, R L

    2012-06-12

    A new simulation capability for modeling of individual fission events and chains and the transport of fission products in materials is presented. FREYA ( Fission Yield Event Yield Algorithm ) is a Monte Carlo code for generating fission events providing correlated kinematic information for prompt neutrons, gammas, and fragments. As a standalone code, FREYA calculates quantities such as multiplicity-energy, angular, and gamma-neutron energy sharing correlations. To study materials with multiplication, shielding effects, and detectors, we have integrated FREYA into the general purpose Monte Carlo code MCNP. This new tool will allow more accurate modeling of detector responses including correlations and the development of SNM detectors with increased sensitivity.

  11. Comparison of diffusion approximation and Monte Carlo based finite element models for simulating thermal responses to laser irradiation in discrete vessels.

    Science.gov (United States)

    Zhang, Rong; Verkruysse, Wim; Aguilar, Guillermo; Nelson, J Stuart

    2005-09-07

    Both diffusion approximation (DA) and Monte Carlo (MC) models have been used to simulate light distribution in multilayered human skin with or without discrete blood vessels. However, no detailed comparison of the light distribution, heat generation and induced thermal damage between these two models has been done for discrete vessels. Three models were constructed: (1) MC-based finite element method (FEM) model, referred to as MC-FEM; (2) DA-based FEM with simple scaling factors according to chromophore concentrations (SFCC) in the epidermis and vessels, referred to as DA-FEM-SFCC; and (3) DA-FEM with improved scaling factors (ISF) obtained by equalizing the total light energy depositions that are solved from the DA and MC models in the epidermis and vessels, respectively, referred to as DA-FEM-ISF. The results show that DA-FEM-SFCC underestimates the light energy deposition in the epidermis and vessels when compared to MC-FEM. The difference is nonlinearly dependent on wavelength, dermal blood volume fraction, vessel size and depth, etc. Thus, the temperature and damage profiles are also dramatically different. DA-FEM-ISF achieves much better results in calculating heat generation and induced thermal damage when compared to MC-FEM, and has the advantages of both calculation speed and accuracy. The disadvantage is that a multidimensional ISF table is needed for DA-FEM-ISF to be a practical modelling tool.

  12. Kinetic Monte Carlo simulation of the classical nucleation process

    Science.gov (United States)

    Filipponi, A.; Giammatteo, P.

    2016-12-01

    We implemented a kinetic Monte Carlo computer simulation of the nucleation process in the framework of the coarse grained scenario of the Classical Nucleation Theory (CNT). The computational approach is efficient for a wide range of temperatures and sample sizes and provides a reliable simulation of the stochastic process. The results for the nucleation rate are in agreement with the CNT predictions based on the stationary solution of the set of differential equations for the continuous variables representing the average population distribution of nuclei size. Time dependent nucleation behavior can also be simulated with results in agreement with previous approaches. The method, here established for the case in which the excess free-energy of a crystalline nucleus is a smooth-function of the size, can be particularly useful when more complex descriptions are required.

  13. Monte Carlo simulations for design of the KFUPM PGNAA facility

    CERN Document Server

    Naqvi, A A; Maslehuddin, M; Kidwai, S

    2003-01-01

    Monte Carlo simulations were carried out to design a 2.8 MeV neutron-based prompt gamma ray neutron activation analysis (PGNAA) setup for elemental analysis of cement samples. The elemental analysis was carried out using prompt gamma rays produced through capture of thermal neutrons in sample nuclei. The basic design of the PGNAA setup consists of a cylindrical cement sample enclosed in a cylindrical high-density polyethylene moderator placed between a neutron source and a gamma ray detector. In these simulations the predominant geometrical parameters of the PGNAA setup were optimized, including moderator size, sample size and shielding of the detector. Using the results of the simulations, an experimental PGNAA setup was then fabricated at the 350 kV Accelerator Laboratory of this University. The design calculations were checked experimentally through thermal neutron flux measurements inside the PGNAA moderator. A test prompt gamma ray spectrum of the PGNAA setup was also acquired from a Portland cement samp...

  14. Monte Carlo Simulation Tool Installation and Operation Guide

    Energy Technology Data Exchange (ETDEWEB)

    Aguayo Navarrete, Estanislao; Ankney, Austin S.; Berguson, Timothy J.; Kouzes, Richard T.; Orrell, John L.; Troy, Meredith D.; Wiseman, Clinton G.

    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 by 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.

  15. Household water use and conservation models using Monte Carlo techniques

    Science.gov (United States)

    Cahill, R.; Lund, J. R.; DeOreo, B.; Medellín-Azuara, J.

    2013-10-01

    The increased availability of end use measurement studies allows for mechanistic and detailed approaches to estimating household water demand and conservation potential. This study simulates water use in a single-family residential neighborhood using end-water-use parameter probability distributions generated from Monte Carlo sampling. This model represents existing water use conditions in 2010 and is calibrated to 2006-2011 metered data. A two-stage mixed integer optimization model is then developed to estimate the least-cost combination of long- and short-term conservation actions for each household. This least-cost conservation model provides an estimate of the upper bound of reasonable conservation potential for varying pricing and rebate conditions. The models were adapted from previous work in Jordan and are applied to a neighborhood in San Ramon, California in the eastern San Francisco Bay Area. The existing conditions model produces seasonal use results very close to the metered data. The least-cost conservation model suggests clothes washer rebates are among most cost-effective rebate programs for indoor uses. Retrofit of faucets and toilets is also cost-effective and holds the highest potential for water savings from indoor uses. This mechanistic modeling approach can improve understanding of water demand and estimate cost-effectiveness of water conservation programs.

  16. Use of population pharmacokinetic modeling and Monte Carlo simulation to capture individual animal variability in the prediction of flunixin withdrawal times in cattle.

    Science.gov (United States)

    Wu, H; Baynes, R E; Leavens, T; Tell, L A; Riviere, J E

    2013-06-01

    The objective of this study was to develop a population pharmacokinetic (PK) model and predict tissue residues and the withdrawal interval (WDI) of flunixin in cattle. Data were pooled from published PK studies in which flunixin was administered through various dosage regimens to diverse populations of cattle. A set of liver data used to establish the regulatory label withdrawal time (WDT) also were used in this study. Compartmental models with first-order absorption and elimination were fitted to plasma and liver concentrations by a population PK modeling approach. Monte Carlo simulations were performed with the population mean and variabilities of PK parameters to predict liver concentrations of flunixin. The PK of flunixin was described best by a 3-compartment model with an extra liver compartment. The WDI estimated in this study with liver data only was the same as the label WDT. However, a longer WDI was estimated when both plasma and liver data were included in the population PK model. This study questions the use of small groups of healthy animals to determine WDTs for drugs intended for administration to large diverse populations. This may warrant a reevaluation of the current procedure for establishing WDT to prevent violative residues of flunixin.

  17. Monte Carlo grain growth modeling with local temperature gradients

    Science.gov (United States)

    Tan, Y.; Maniatty, A. M.; Zheng, C.; Wen, J. T.

    2017-09-01

    This work investigated the development of a Monte Carlo (MC) simulation approach to modeling grain growth in the presence of non-uniform temperature field that may vary with time. We first scale the MC model to physical growth processes by fitting experimental data. Based on the scaling relationship, we derive a grid site selection probability (SSP) function to consider the effect of a spatially varying temperature field. The SSP function is based on the differential MC step, which allows it to naturally consider time varying temperature fields too. We verify the model and compare the predictions to other existing formulations (Godfrey and Martin 1995 Phil. Mag. A 72 737-49 Radhakrishnan and Zacharia 1995 Metall. Mater. Trans. A 26 2123-30) in simple two-dimensional cases with only spatially varying temperature fields, where the predicted grain growth in regions of constant temperature are expected to be the same as for the isothermal case. We also test the model in a more realistic three-dimensional case with a temperature field varying in both space and time, modeling grain growth in the heat affected zone of a weld. We believe the newly proposed approach is promising for modeling grain growth in material manufacturing processes that involves time-dependent local temperature gradient.

  18. Model unspecific search in CMS. Treatment of insufficient Monte Carlo statistics

    Energy Technology Data Exchange (ETDEWEB)

    Lieb, Jonas; Albert, Andreas; Duchardt, Deborah; Hebbeker, Thomas; Knutzen, Simon; Meyer, Arnd; Pook, Tobias; Roemer, Jonas [III. Physikalisches Institut A, RWTH Aachen University (Germany)

    2016-07-01

    In 2015, the CMS detector recorded proton-proton collisions at an unprecedented center of mass energy of √(s)=13 TeV. The Model Unspecific Search in CMS (MUSiC) offers an analysis approach of these data which is complementary to dedicated analyses: By taking all produced final states into consideration, MUSiC is sensitive to indicators of new physics appearing in final states that are usually not investigated. In a two step process, MUSiC first classifies events according to their physics content and then searches kinematic distributions for the most significant deviations between Monte Carlo simulations and observed data. Such a general approach introduces its own set of challenges. One of them is the treatment of situations with insufficient Monte Carlo statistics. Complementing introductory presentations on the MUSiC event selection and classification, this talk will present a method of dealing with the issue of low Monte Carlo statistics.

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

    Science.gov (United States)

    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.

  20. Multidiscontinuity algorithm for world-line Monte Carlo simulations.

    Science.gov (United States)

    Kato, Yasuyuki

    2013-01-01

    We introduce a multidiscontinuity algorithm for the efficient global update of world-line configurations in Monte Carlo simulations of interacting quantum systems. This algorithm is a generalization of the two-discontinuity algorithms introduced in Refs. [N. Prokof'ev, B. Svistunov, and I. Tupitsyn, Phys. Lett. A 238, 253 (1998)] and [O. F. Syljuåsen and A. W. Sandvik, Phys. Rev. E 66, 046701 (2002)]. This generalization is particularly effective for studying Bose-Einstein condensates (BECs) of composite particles. In particular, we demonstrate the utility of the generalized algorithm by simulating a Hamiltonian for an S=1 antiferromagnet with strong uniaxial single-ion anisotropy. The multidiscontinuity algorithm not only solves the freezing problem that arises in this limit, but also allows the efficient computing of the off-diagonal correlator that characterizes a BEC of composite particles.

  1. Treatment planning in radiosurgery: parallel Monte Carlo simulation software

    Energy Technology Data Exchange (ETDEWEB)

    Scielzo, G. [Galliera Hospitals, Genova (Italy). Dept. of Hospital Physics; Grillo Ruggieri, F. [Galliera Hospitals, Genova (Italy) Dept. for Radiation Therapy; Modesti, M.; Felici, R. [Electronic Data System, Rome (Italy); Surridge, M. [University of South Hampton (United Kingdom). Parallel Apllication Centre

    1995-12-01

    The main objective of this research was to evaluate the possibility of direct Monte Carlo simulation for accurate dosimetry with short computation time. We made us of: graphics workstation, linear accelerator, water, PMMA and anthropomorphic phantoms, for validation purposes; ionometric, film and thermo-luminescent techniques, for dosimetry; treatment planning system for comparison. Benchmarking results suggest that short computing times can be obtained with use of the parallel version of EGS4 that was developed. Parallelism was obtained assigning simulation incident photons to separate processors, and the development of a parallel random number generator was necessary. Validation consisted in: phantom irradiation, comparison of predicted and measured values good agreement in PDD and dose profiles. Experiments on anthropomorphic phantoms (with inhomogeneities) were carried out, and these values are being compared with results obtained with the conventional treatment planning system.

  2. An interface for simulating radiative transfer in and around volcanic plumes with the Monte Carlo radiative transfer model McArtim

    Science.gov (United States)

    Kern, Christoph

    2016-03-23

    This report describes two software tools that, when used as front ends for the three-dimensional backward Monte Carlo atmospheric-radiative-transfer model (RTM) McArtim, facilitate the generation of lookup tables of volcanic-plume optical-transmittance characteristics in the ultraviolet/visible-spectral region. In particular, the differential optical depth and derivatives thereof (that is, weighting functions), with regard to a change in SO2 column density or aerosol optical thickness, can be simulated for a specific measurement geometry and a representative range of plume conditions. These tables are required for the retrieval of SO2 column density in volcanic plumes, using the simulated radiative-transfer/differential optical-absorption spectroscopic (SRT-DOAS) approach outlined by Kern and others (2012). This report, together with the software tools published online, is intended to make this sophisticated SRT-DOAS technique available to volcanologists and gas geochemists in an operational environment, without the need for an indepth treatment of the underlying principles or the low-level interface of the RTM McArtim.

  3. Dynamic 99mTc-MAG3 renography: images for quality control obtained by combining pharmacokinetic modelling, an anthropomorphic computer phantom and Monte Carlo simulated scintillation camera imaging

    Science.gov (United States)

    Brolin, Gustav; Sjögreen Gleisner, Katarina; Ljungberg, Michael

    2013-05-01

    In dynamic renal scintigraphy, the main interest is the radiopharmaceutical redistribution as a function of time. Quality control (QC) of renal procedures often relies on phantom experiments to compare image-based results with the measurement setup. A phantom with a realistic anatomy and time-varying activity distribution is therefore desirable. This work describes a pharmacokinetic (PK) compartment model for 99mTc-MAG3, used for defining a dynamic whole-body activity distribution within a digital phantom (XCAT) for accurate Monte Carlo (MC)-based images for QC. Each phantom structure is assigned a time-activity curve provided by the PK model, employing parameter values consistent with MAG3 pharmacokinetics. This approach ensures that the total amount of tracer in the phantom is preserved between time points, and it allows for modifications of the pharmacokinetics in a controlled fashion. By adjusting parameter values in the PK model, different clinically realistic scenarios can be mimicked, regarding, e.g., the relative renal uptake and renal transit time. Using the MC code SIMIND, a complete set of renography images including effects of photon attenuation, scattering, limited spatial resolution and noise, are simulated. The obtained image data can be used to evaluate quantitative techniques and computer software in clinical renography.

  4. Complete Monte Carlo Simulation of Neutron Scattering Experiments

    Science.gov (United States)

    Drosg, M.

    2011-12-01

    In the far past, it was not possible to accurately correct for the finite geometry and the finite sample size of a neutron scattering set-up. The limited calculation power of the ancient computers as well as the lack of powerful Monte Carlo codes and the limitation in the data base available then prevented a complete simulation of the actual experiment. Using e.g. the Monte Carlo neutron transport code MCNPX [1], neutron scattering experiments can be simulated almost completely with a high degree of precision using a modern PC, which has a computing power that is ten thousand times that of a super computer of the early 1970s. Thus, (better) corrections can also be obtained easily for previous published data provided that these experiments are sufficiently well documented. Better knowledge of reference data (e.g. atomic mass, relativistic correction, and monitor cross sections) further contributes to data improvement. Elastic neutron scattering experiments from liquid samples of the helium isotopes performed around 1970 at LANL happen to be very well documented. Considering that the cryogenic targets are expensive and complicated, it is certainly worthwhile to improve these data by correcting them using this comparatively straightforward method. As two thirds of all differential scattering cross section data of 3He(n,n)3He are connected to the LANL data, it became necessary to correct the dependent data measured in Karlsruhe, Germany, as well. A thorough simulation of both the LANL experiments and the Karlsruhe experiment is presented, starting from the neutron production, followed by the interaction in the air, the interaction with the cryostat structure, and finally the scattering medium itself. In addition, scattering from the hydrogen reference sample was simulated. For the LANL data, the multiple scattering corrections are smaller by a factor of five at least, making this work relevant. Even more important are the corrections to the Karlsruhe data due to the

  5. Corruption of accuracy and efficiency of Markov chain Monte Carlo simulation by inaccurate numerical implementation of conceptual hydrologic models

    NARCIS (Netherlands)

    Schoups, G.H.W.; Vrugt, J.A.; Fenicia, F.; Van de Giesen, N.C.

    2010-01-01

    Conceptual rainfall‐runoff models have traditionally been applied without paying much attention to numerical errors induced by temporal integration of water balance dynamics. Reliance on first‐order, explicit, fixed‐step integration methods leads to computationally cheap simulation models that are e

  6. Corruption of accuracy and efficiency of Markov chain Monte Carlo simulation by inaccurate numerical implementation of conceptual hydrologic models

    NARCIS (Netherlands)

    Schoups, G.; Vrugt, J.A.; Fenicia, F.; van de Giesen, N.C.

    2010-01-01

    Conceptual rainfall-runoff models have traditionally been applied without paying much attention to numerical errors induced by temporal integration of water balance dynamics. Reliance on first-order, explicit, fixed-step integration methods leads to computationally cheap simulation models that are e

  7. Poster — Thur Eve — 46: Monte Carlo model of the Novalis Classic 6MV stereotactic linear accelerator using the GATE simulation platform

    Energy Technology Data Exchange (ETDEWEB)

    Wiebe, J [Department of Medical Physics, Tom Baker Cancer Centre, Calgary AB (Canada); Department of Physics and Astronomy, University of Calgary, Calgary, AB (Canada); Ploquin, N [Department of Medical Physics, Tom Baker Cancer Centre, Calgary AB (Canada); Department of Physics and Astronomy, University of Calgary, Calgary, AB (Canada); Department of Oncology, University of Calgary, Calgary, AB (Canada)

    2014-08-15

    Monte Carlo (MC) simulation is accepted as the most accurate method to predict dose deposition when compared to other methods in radiation treatment planning. Current dose calculation algorithms used for treatment planning can become inaccurate when small radiation fields and tissue inhomogeneities are present. At our centre the Novalis Classic linear accelerator (linac) is used for Stereotactic Radiosurgery (SRS). The first MC model to date of the Novalis Classic linac was developed at our centre using the Geant4 Application for Tomographic Emission (GATE) simulation platform. GATE is relatively new, open source MC software built from CERN's Geometry and Tracking 4 (Geant4) toolkit. The linac geometry was modeled using manufacturer specifications, as well as in-house measurements of the micro MLC's. Among multiple model parameters, the initial electron beam was adjusted so that calculated depth dose curves agreed with measured values. Simulations were run on the European Grid Infrastructure through GateLab. Simulation time is approximately 8 hours on GateLab for a complete head model simulation to acquire a phase space file. Current results have a majority of points within 3% of the measured dose values for square field sizes ranging from 6×6 mm{sup 2} to 98×98 mm{sup 2} (maximum field size on the Novalis Classic linac) at 100 cm SSD. The x-ray spectrum was determined from the MC data as well. The model provides an investigation into GATE'S capabilities and has the potential to be used as a research tool and an independent dose calculation engine for clinical treatment plans.

  8. Direct Simulation Monte-Carlo Modeling of the Major Volatile Species of Comet 67P/Churyumov-Gerasimenko observed by ROSINA and VIRTIS

    Science.gov (United States)

    Fougere, Nicolas; altwegg, kathrin; Berthelier, Jean-Jacques; Bieler, Andre; Bockelee-Morvan, Dominique; Calmonte, Ursina; Capaccioni, Fabrizio; Combi, Michael R.; De Keyser, Johan; Debout, Vincent; Erard, Stéphane; Fiethe, Björn; Filacchione, Gianrico; Fink, Uwe; Fuselier, Stephen; Gombosi, T. I.; Hansen, Kenneth C.; Hässig, Myrtha; Huang, Zhenguang; Le Roy, Léna; Migliorini, Alessandra; Piccioni, Giuseppe; Rinaldi, Giovanna; Rubin, Martin; Shou, Yinsi; Tenishev, Valeriy; Toth, Gabor; Tzou, Chia-Yu; VIRTIS Team and ROSINA Team

    2016-10-01

    During the past few decades, modeling of cometary coma has known tremendous improvements notably with the increase of computer capacity. While the Haser model is still widely used for interpretation of cometary observations, its rather simplistic assumptions such as spherical symmetry and constant outflow velocity prevent it to explain some of the coma observations. Hence, more complex coma models have emerged taking full advantage of the numerical approach. The only method that can resolve all the flow regimes encountered in the coma due to the drastic changes of Knudsen numbers is the Direct Simulation Monte-Carlo (DSMC) approach.The data acquired by the instruments on board of the Rosetta spacecraft provides a large amount of observations regarding the spatial and temporal variations of comet 67P/Churyumov-Gerasimenko's coma. These measurements provide constraints that can be applied to the coma model in order to describe best the rarefied atmosphere of 67P. We present the last results of our 3D multi-species DSMC model using the Adaptive Mesh Particle Simulator (Tenishev et al. 2008 and 2011, Fougere 2014). The model uses a realistic nucleus shape model from the OSIRIS team and takes into account the self-shadowing created by its concavities. The gas flux at the surface of the nucleus is deduced from the relative orientation with respect to the Sun and an activity distribution that enables to simulate both the non-uniformity of the surface activity and the heterogeneities of the outgassing.The model results are compared to the ROSINA and VIRTIS observations. Progress in incorporating Rosetta measurements from the last half of the mission into our models will be presented. The good agreement between the model and these measurements from two very different techniques reinforces our understanding of the physical processes taking place in the coma.

  9. Direct simulation Monte Carlo schemes for Coulomb interactions in plasmas

    CERN Document Server

    Dimarco, Giacomo; Pareschi, Lorenzo

    2010-01-01

    We consider the development of Monte Carlo schemes for molecules with Coulomb interactions. We generalize the classic algorithms of Bird and Nanbu-Babovsky for rarefied gas dynamics to the Coulomb case thanks to the approximation introduced by Bobylev and Nanbu (Theory of collision algorithms for gases and plasmas based on the Boltzmann equation and the Landau-Fokker-Planck equation, Physical Review E, Vol. 61, 2000). Thus, instead of considering the original Boltzmann collision operator, the schemes are constructed through the use of an approximated Boltzmann operator. With the above choice larger time steps are possible in simulations; moreover the expensive acceptance-rejection procedure for collisions is avoided and every particle collides. Error analysis and comparisons with the original Bobylev-Nanbu (BN) scheme are performed. The numerical results show agreement with the theoretical convergence rate of the approximated Boltzmann operator and the better performance of Bird-type schemes with respect to t...

  10. Monte Carlo Simulation of Diamond Deposition at Low Temperature

    Institute of Scientific and Technical Information of China (English)

    董丽芳; 张玉红

    2001-01-01

    Diamond deposition at low temperatures is investigated and the relationship between substrate temperature for diamond growth and the energy of the carbonaceous species is given. The electron energy distribution and velocity distribution during the electron assisted chemical vapour deposition have been obtained by using Monte Carlo simulation. The main results obtained are as follows. (1) The substrate temperature for diamond growth will be lower than 800 C when the carbonaceous species on the substrate have mobility energy. For example, if the energy of the carbonaceous species is 0. 75 eV, the substrate temperature will be 380℃-600℃. (2) The greatnumber of atomic H on the substrate is of importance to the growth of diamond films.

  11. Monte Carlo simulations of landmine detection using neutron backscattering imaging

    Energy Technology Data Exchange (ETDEWEB)

    Datema, Cor P. E-mail: c.datema@iri.tudelft.nl; Bom, Victor R.; Eijk, Carel W.E. van

    2003-11-01

    Neutron backscattering is a technique that has successfully been applied to the detection of non-metallic landmines. Most of the effort in this field has concentrated on single detectors that are scanned across the soil. Here, two new approaches are presented in which a two-dimensional image of the hydrogen distribution in the soil is made. The first method uses an array of position-sensitive {sup 3}He-tubes that is placed in close proximity of the soil. The second method is based on coded aperture imaging. Here, thermal neutrons from the soil are projected onto a detector which is typically placed one to several meters above the soil. Both methods use a pulsed D/D neutron source. The Monte Carlo simulation package GEANT 4 was used to investigate the performance of both imaging systems.

  12. Sensitivity analysis for oblique incidence reflectometry using Monte Carlo simulations

    DEFF Research Database (Denmark)

    Kamran, Faisal; Andersen, Peter E.

    2015-01-01

    Oblique incidence reflectometry has developed into an effective, noncontact, and noninvasive measurement technology for the quantification of both the reduced scattering and absorption coefficients of a sample. The optical properties are deduced by analyzing only the shape of the reflectance...... profiles. This article presents a sensitivity analysis of the technique in turbid media. Monte Carlo simulations are used to investigate the technique and its potential to distinguish the small changes between different levels of scattering. We present various regions of the dynamic range of optical...... properties in which system demands vary to be able to detect subtle changes in the structure of the medium, translated as measured optical properties. Effects of variation in anisotropy are discussed and results presented. Finally, experimental data of milk products with different fat content are considered...

  13. Monte Carlo simulations of ABC stacked kagome lattice films.

    Science.gov (United States)

    Yerzhakov, H V; Plumer, M L; Whitehead, J P

    2016-05-18

    Properties of films of geometrically frustrated ABC stacked antiferromagnetic kagome layers are examined using Metropolis Monte Carlo simulations. The impact of having an easy-axis anisotropy on the surface layers and cubic anisotropy in the interior layers is explored. The spin structure at the surface is shown to be different from that of the bulk 3D fcc system, where surface axial anisotropy tends to align spins along the surface [1 1 1] normal axis. This alignment then propagates only weakly to the interior layers through exchange coupling. Results are shown for the specific heat, magnetization and sub-lattice order parameters for both surface and interior spins in three and six layer films as a function of increasing axial surface anisotropy. Relevance to the exchange bias phenomenon in IrMn3 films is discussed.

  14. Monte Carlo simulations and benchmark studies at CERN's accelerator chain

    CERN Document Server

    AUTHOR|(CDS)2083190; Brugger, Markus

    2016-01-01

    Mixed particle and energy radiation fields present at the Large Hadron Collider (LHC) and its accelerator chain are responsible for failures on electronic devices located in the vicinity of the accelerator beam lines. These radiation effects on electronics and, more generally, the overall radiation damage issues have a direct impact on component and system lifetimes, as well as on maintenance requirements and radiation exposure to personnel who have to intervene and fix existing faults. The radiation environments and respective radiation damage issues along the CERN’s accelerator chain were studied in the framework of the CERN Radiation to Electronics (R2E) project and are hereby presented. The important interplay between Monte Carlo simulations and radiation monitoring is also highlighted.

  15. Monte Carlo simulations of ABC stacked kagome lattice films

    Science.gov (United States)

    Yerzhakov, H. V.; Plumer, M. L.; Whitehead, J. P.

    2016-05-01

    Properties of films of geometrically frustrated ABC stacked antiferromagnetic kagome layers are examined using Metropolis Monte Carlo simulations. The impact of having an easy-axis anisotropy on the surface layers and cubic anisotropy in the interior layers is explored. The spin structure at the surface is shown to be different from that of the bulk 3D fcc system, where surface axial anisotropy tends to align spins along the surface [1 1 1] normal axis. This alignment then propagates only weakly to the interior layers through exchange coupling. Results are shown for the specific heat, magnetization and sub-lattice order parameters for both surface and interior spins in three and six layer films as a function of increasing axial surface anisotropy. Relevance to the exchange bias phenomenon in IrMn3 films is discussed.

  16. MONTE CARLO SIMULATION OF MULTIFOCAL STOCHASTIC SCANNING SYSTEM

    Directory of Open Access Journals (Sweden)

    LIXIN LIU

    2014-01-01

    Full Text Available Multifocal multiphoton microscopy (MMM has greatly improved the utilization of excitation light and imaging speed due to parallel multiphoton excitation of the samples and simultaneous detection of the signals, which allows it to perform three-dimensional fast fluorescence imaging. Stochastic scanning can provide continuous, uniform and high-speed excitation of the sample, which makes it a suitable scanning scheme for MMM. In this paper, the graphical programming language — LabVIEW is used to achieve stochastic scanning of the two-dimensional galvo scanners by using white noise signals to control the x and y mirrors independently. Moreover, the stochastic scanning process is simulated by using Monte Carlo method. Our results show that MMM can avoid oversampling or subsampling in the scanning area and meet the requirements of uniform sampling by stochastically scanning the individual units of the N × N foci array. Therefore, continuous and uniform scanning in the whole field of view is implemented.

  17. Effect of doping of graphene structure: A Monte Carlo simulations

    Science.gov (United States)

    Masrour, R.; Jabar, A.

    2016-10-01

    In this work, we have studied the effect of magnetic atom doping of graphene structure using Monte Carlo simulation. The reduced critical temperature with the magnetic atom doping x has been deduced from the thermal variation of magnetization and magnetic susceptibility. The variation of magnetization versus the crystal field of grapheme structure for different x and for different reduced temperatures has been established. We also have measured the coercive field (hC) as a function x in grapheme structure, finding that hC increases with increasing x concentration as predicted experimentally. The doping-induced magnetism in graphene. Magnetically atom doping in graphene systems are potential candidates for application in future spintronic devices, magnetometry requires macroscopic quantities of graphene to detect magnetic moments directly.

  18. Preliminary Monte Carlo Results for the Three-Dimensional Holstein Model

    Institute of Scientific and Technical Information of China (English)

    吴焰立; 刘川; 罗强

    2003-01-01

    Monte Carlo simulations are used to study the three-dimensional Holstein model. The relationship between the band filling and the chemical potential is obtained for various phonon frequencies and temperatures. The energy of a single electron or a hole is also calculated as a function of the lattice momenta.

  19. A study of the XY model by the Monte Carlo method

    Science.gov (United States)

    Suranyi, Peter; Harten, Paul

    1987-01-01

    The massively parallel processor is used to perform Monte Carlo simulations for the two dimensional XY model on lattices of sizes up to 128 x 128. A parallel random number generator was constructed, finite size effects were studied, and run times were compared with those on a CRAY X-MP supercomputer.

  20. Hybrid Multilevel Monte Carlo Simulation of Stochastic Reaction Networks

    KAUST Repository

    Moraes, Alvaro

    2015-01-07

    Stochastic reaction networks (SRNs) is a class of continuous-time Markov chains intended to describe, from the kinetic point of view, the time-evolution of chemical systems in which molecules of different chemical species undergo a finite set of reaction channels. This talk is based on articles [4, 5, 6], where we are interested in the following problem: given a SRN, X, defined though its set of reaction channels, and its initial state, x0, estimate E (g(X(T))); that is, the expected value of a scalar observable, g, of the process, X, at a fixed time, T. This problem lead us to define a series of Monte Carlo estimators, M, such that, with high probability can produce values close to the quantity of interest, E (g(X(T))). More specifically, given a user-selected tolerance, TOL, and a small confidence level, η, find an estimator, M, based on approximate sampled paths of X, such that, P (|E (g(X(T))) − M| ≤ TOL) ≥ 1 − η; even more, we want to achieve this objective with near optimal computational work. We first introduce a hybrid path-simulation scheme based on the well-known stochastic simulation algorithm (SSA)[3] and the tau-leap method [2]. Then, we introduce a Multilevel Monte Carlo strategy that allows us to achieve a computational complexity of order O(T OL−2), this is the same computational complexity as in an exact method but with a smaller constant. We provide numerical examples to show our results.

  1. Monte Carlo simulation of ICRF discharge initiation in ITER

    Science.gov (United States)

    Tripský, M.; Wauters, T.; Lyssoivan, A.; Křivská, A.; Louche, F.; Van Schoor, M.; Noterdaeme, J.-M.

    2015-12-01

    Discharges produced and sustained by ion cyclotron range of frequency (ICRF) waves in absence of plasma current will be used on ITER for (ion cyclotron-) wall conditioning (ICWC). The here presented simulations aim at ensuring that the ITER ICRH&CD system can be safely employed for ICWC and at finding optimal parameters to initiate the plasma. The 1D Monte Carlo code RFdinity1D3V was developed to simulate ICRF discharge initiation. The code traces the electron motion along one toroidal magnetic field line, accelerated by the RF field in front of the ICRF antenna. Electron collisions in the calculations are handled by a Monte Carlo procedure taking into account their energies and the related electron collision cross sections for collisions with H2, H2+ and H+. The code also includes Coulomb collisions between electrons and ions (e - e, e - H2+ , e - H+). We study the electron multiplication rate as a function of the RF discharge parameters (i) antenna input power (0.1-5MW), and (ii) the neutral pressure (H2) for two antenna phasing (monopole [0000]-phasing and small dipole [0π0π]-phasing). Furthermore, we investigate the electron multiplication rate dependency on the distance from the antenna straps. This radial dependency results from the decreasing electric amplitude and field smoothening with increasing distance from the antenna straps. The numerical plasma breakdown definition used in the code corresponds to the moment when a critical electron density nec for the low hybrid resonance (ω = ωLHR) is reached. This numerical definition was previously found in qualitative agreement with experimental breakdown times obtained from the literature and from experiments on the ASDEX Upgrade and TEXTOR.

  2. Monte-Carlo Simulation on the Failure of Fiber in a Single Filament Composite

    Institute of Scientific and Technical Information of China (English)

    邢孟秋; 严灏景

    2001-01-01

    A Monte-Carlo method is used to simulate gradual fracture of fiber in a single filament composite with the increase of virtual stress. A simple computational algorithm is developed to judge where breaking point will happen in the composite and a probability model based on Weibull- distribution is designed to calculate the average fragment length by producing stable and uniform random number in (0, 1). Compared to the published experiment results, the simulating average fragment length is quite perfect.

  3. Modeling and Design of GaN High Electron Mobility Transistors and Hot Electron Transistors through Monte Carlo Particle-based Device Simulations

    Science.gov (United States)

    Soligo, Riccardo

    In this work, the insight provided by our sophisticated Full Band Monte Carlo simulator is used to analyze the behavior of state-of-art devices like GaN High Electron Mobility Transistors and Hot Electron Transistors. Chapter 1 is dedicated to the description of the simulation tool used to obtain the results shown in this work. Moreover, a separate section is dedicated the set up of a procedure to validate to the tunneling algorithm recently implemented in the simulator. Chapter 2 introduces High Electron Mobility Transistors (HEMTs), state-of-art devices characterized by highly non linear transport phenomena that require the use of advanced simulation methods. The techniques for device modeling are described applied to a recent GaN-HEMT, and they are validated with experimental measurements. The main techniques characterization techniques are also described, including the original contribution provided by this work. Chapter 3 focuses on a popular technique to enhance HEMTs performance: the down-scaling of the device dimensions. In particular, this chapter is dedicated to lateral scaling and the calculation of a limiting cutoff frequency for a device of vanishing length. Finally, Chapter 4 and Chapter 5 describe the modeling of Hot Electron Transistors (HETs). The simulation approach is validated by matching the current characteristics with the experimental one before variations of the layouts are proposed to increase the current gain to values suitable for amplification. The frequency response of these layouts is calculated, and modeled by a small signal circuit. For this purpose, a method to directly calculate the capacitance is developed which provides a graphical picture of the capacitative phenomena that limit the frequency response in devices. In Chapter 5 the properties of the hot electrons are investigated for different injection energies, which are obtained by changing the layout of the emitter barrier. Moreover, the large signal characterization of the

  4. Monte Carlo simulation of indirect damage to biomolecules irradiated in aqueous solution: The radiolysis of glycylglycine

    Energy Technology Data Exchange (ETDEWEB)

    Bolch, W.E.; Turner, J.E.; Yoshida, H.; Jacobson, K.B.; Hamm, R.N.; Wright, H.A.; Ritchie, R.H.; Klots, C.E.

    1988-07-01

    A Monte Carlo computer code is developed for simulating the radiolysis of glycylglycine in both oxygenated and deoxygenated aqueous solution. Second, this model is used to calculate the yields of various products in solutions irradiated either by 250-kVp X-rays or by /sup 60/Co gamma rays. Third, calculated product yields are compared to measured yields where available. The Monte Carlo computer codes used in this study are modified and extended versions of three existing simulation codes, written at the Oak Ridge National Laboratory (ORNL), which simulate irradiations of pure liquid water. The ORNL codes calculate the formation, diffusion, and reaction of free radicals and other species along charged-particle tracks in liquid water. As part of this research, these codes are extended to simulate irradiation of pure oxygenated water, oxygenated glycylglycine solutions, and deoxygenated glycylglycine solutions. 80 refs., 38 figs., 8 tabs.

  5. Applications of the Monte Carlo simulation in dosimetry and medical physics problems; Aplicaciones de la simulacion Monte Carlo en dosimetria y problemas de fisica medica

    Energy Technology Data Exchange (ETDEWEB)

    Rojas C, E. L., E-mail: leticia.rojas@inin.gob.m [ININ, Gerencia de Ciencias Ambientales, Carretera Mexico-Toluca s/n, 52750 Ocoyoacac, Estado de Mexico (Mexico)

    2010-07-01

    At the present time the computers use to solve important problems extends to all the areas. These areas can be of social, economic, of engineering, of basic and applied science, etc. With and appropriate handling of computation programs and information can be carried out calculations and simulations of real models, to study them and to solve theoretical or application problems. The processes that contain random variables are susceptible of being approached with the Monte Carlo method. This is a numeric method that, thanks to the improvements in the processors of the computers, it can apply in many tasks more than what was made in the principles of their practical application (at the beginning of the decade of 1950). In this work the application of the Monte Carlo method will be approached in the simulation of the radiation interaction with the matter, to investigate dosimetric aspects of some problems that exist in the medical physics area. Also, contain an introduction about some historical data and some general concepts related with the Monte Carlo simulation are revised. (Author)

  6. Monte Carlo computer simulation of sedimentation of charged hard spherocylinders

    Energy Technology Data Exchange (ETDEWEB)

    Viveros-Méndez, P. X., E-mail: xviveros@fisica.uaz.edu.mx; Aranda-Espinoza, S. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad esq. Paseo, La Bufa s/n, 98060 Zacatecas, Zacatecas, México (Mexico); Gil-Villegas, Alejandro [Departamento de Ingeniería Física, División de Ciencias e Ingenierías, Campus León, Universidad de Guanajuato, Loma del Bosque 103, Lomas del Campestre, 37150 León, Guanajuato, México (Mexico)

    2014-07-28

    In this article we present a NVT Monte Carlo computer simulation study of sedimentation of an electroneutral mixture of oppositely charged hard spherocylinders (CHSC) with aspect ratio L/σ = 5, where L and σ are the length and diameter of the cylinder and hemispherical caps, respectively, for each particle. This system is an extension of the restricted primitive model for spherical particles, where L/σ = 0, and it is assumed that the ions are immersed in an structureless solvent, i.e., a continuum with dielectric constant D. The system consisted of N = 2000 particles and the Wolf method was implemented to handle the coulombic interactions of the inhomogeneous system. Results are presented for different values of the strength ratio between the gravitational and electrostatic interactions, Γ = (mgσ)/(e{sup 2}/Dσ), where m is the mass per particle, e is the electron's charge and g is the gravitational acceleration value. A semi-infinite simulation cell was used with dimensions L{sub x} ≈ L{sub y} and L{sub z} = 5L{sub x}, where L{sub x}, L{sub y}, and L{sub z} are the box dimensions in Cartesian coordinates, and the gravitational force acts along the z-direction. Sedimentation effects were studied by looking at every layer formed by the CHSC along the gravitational field. By increasing Γ, particles tend to get more packed at each layer and to arrange in local domains with an orientational ordering along two perpendicular axis, a feature not observed in the uncharged system with the same hard-body geometry. This type of arrangement, known as tetratic phase, has been observed in two-dimensional systems of hard-rectangles and rounded hard-squares. In this way, the coupling of gravitational and electric interactions in the CHSC system induces the arrangement of particles in layers, with the formation of quasi-two dimensional tetratic phases near the surface.

  7. Monte Carlo simulations of tungsten redeposition at the divertor target

    Science.gov (United States)

    Chankin, A. V.; Coster, D. P.; Dux, R.

    2014-02-01

    Recent modeling of controlled edge-localized modes (ELMs) in ITER with tungsten (W) divertor target plates by the SOLPS code package predicted high electron temperatures (>100 eV) and densities (>1 × 1021 m-3) at the outer target. Under certain scenarios W sputtered during ELMs can penetrate into the core in quantities large enough to cause deterioration of the discharge performance, as was shown by coupled SOLPS5.0/STRAHL/ASTRA runs. The net sputtering yield, however, was expected to be dramatically reduced by the ‘prompt redeposition’ during the first Larmor gyration of W1+ (Fussman et al 1995 Proc. 15th Int. Conf. on Plasma Physics and Controlled Nuclear Fusion Research (Vienna: IAEA) vol 2, p 143). Under high ne/Te conditions at the target during ITER ELMs, prompt redeposition would reduce W sputtering by factor p-2 ˜ 104 (with p ≡ τionωgyro ˜ 0.01). However, this relation does not include the effects of multiple ionizations of sputtered W atoms and the electric field in the magnetic pre-sheath (MPS, or ‘Chodura sheath’) and Debye sheath (DS). Monte Carlo simulations of W redeposition with the inclusion of these effects are described in the paper. It is shown that for p ≪ 1, the inclusion of multiple W ionizations and the electric field in the MPS and DS changes the physics of W redeposition from geometrical effects of circular gyro-orbits hitting the target surface, to mainly energy considerations; the key effect is the electric potential barrier for ions trying to escape into the main plasma. The overwhelming majority of ions are drawn back to the target by a strong attracting electric field. It is also shown that the possibility of a W self-sputtering avalanche by ions circulating in the MPS can be ruled out due to the smallness of the sputtered W neutral energies, which means that they do not penetrate very far into the MPS before ionizing; thus the W ions do not gain a large kinetic energy as they are accelerated back to the surface by the

  8. Monte Carlo Simulation and Experimental Characterization of a Dual Head Gamma Camera

    CERN Document Server

    Rodrigues, S; Abreu, M C; Santos, N; Rato-Mendes, P; Peralta, L

    2007-01-01

    The GEANT4 Monte Carlo simulation and experimental characterization of the Siemens E.Cam Dual Head gamma camera hosted in the Particular Hospital of Algarve have been done. Imaging tests of thyroid and other phantoms have been made "in situ" and compared with the results obtained with the Monte Carlo simulation.

  9. CONDENSED MONTE-CARLO SIMULATIONS FOR THE DESCRIPTION OF LIGHT TRANSPORT

    NARCIS (Netherlands)

    GRAAFF, R; KOELINK, MH; DEMUL, FFM; ZIJLSTRA, WG; DASSEL, ACM; AARNOUDSE, JG

    1993-01-01

    A novel method, condensed Monte Carlo simulation, is presented that applies the results of a single Monte Carlo simulation for a given albedo mu(s)/(mu(a) + mu(s)) to obtaining results for other albedos; mu(s) and mu(a) are the scattering and absorption coefficients, respectively. The method require

  10. Using Monte Carlo Simulation Technology to Improve Intuitive Effect of Teaching Probability and Mathematical Statistics Course

    Institute of Scientific and Technical Information of China (English)

    万文应; 夏庆

    2015-01-01

    With the illustration of a specific problem, this paper demonstrates that using Monte Carlo Simulation technology will improve intuitive effect of teaching Probability and Mathematical Statistics course, and save instructors’ effort as well.And it is estimated that Monte Carlo Simulation technology will be one of the major teaching methods for Probability and Mathematical Statistics course in the future.

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

    Science.gov (United States)

    Dirgayussa, I. Gde Eka; Yani, Sitti; Rhani, M. Fahdillah; Haryanto, Freddy

    2015-09-01

    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 BEAMDP 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Dirgayussa, I Gde Eka, E-mail: ekadirgayussa@gmail.com; Yani, Sitti; Haryanto, Freddy, E-mail: freddy@fi.itb.ac.id [Institut Teknologi Bandung, Jl. Ganesha 10, 40132 (Indonesia); Rhani, M. Fahdillah [Tang Tock Seng Hospital (Singapore)

    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 BEAMDP 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

  13. Accelerating Monte Carlo Markov chains with proxy and error models

    Science.gov (United States)

    Josset, Laureline; Demyanov, Vasily; Elsheikh, Ahmed H.; Lunati, Ivan

    2015-12-01

    In groundwater modeling, Monte Carlo Markov Chain (MCMC) simulations are often used to calibrate aquifer parameters and propagate the uncertainty to the quantity of interest (e.g., pollutant concentration). However, this approach requires a large number of flow simulations and incurs high computational cost, which prevents a systematic evaluation of the uncertainty in the presence of complex physical processes. To avoid this computational bottleneck, we propose to use an approximate model (proxy) to predict the response of the exact model. Here, we use a proxy that entails a very simplified description of the physics with respect to the detailed physics described by the "exact" model. The error model accounts for the simplification of the physical process; and it is trained on a learning set of realizations, for which both the proxy and exact responses are computed. First, the key features of the set of curves are extracted using functional principal component analysis; then, a regression model is built to characterize the relationship between the curves. The performance of the proposed approach is evaluated on the Imperial College Fault model. We show that the joint use of the proxy and the error model to infer the model parameters in a two-stage MCMC set-up allows longer chains at a comparable computational cost. Unnecessary evaluations of the exact responses are avoided through a preliminary evaluation of the proposal made on the basis of the corrected proxy response. The error model trained on the learning set is crucial to provide a sufficiently accurate prediction of the exact response and guide the chains to the low misfit regions. The proposed methodology can be extended to multiple-chain algorithms or other Bayesian inference methods. Moreover, FPCA is not limited to the specific presented application and offers a general framework to build error models.

  14. Rapid Monte Carlo simulation of detector DQE(f)

    Energy Technology Data Exchange (ETDEWEB)

    Star-Lack, Josh, E-mail: josh.starlack@varian.com; Sun, Mingshan; Abel, Eric [Varian Medical Systems, Palo Alto, California 94304-1030 (United States); Meyer, Andre; Morf, Daniel [Varian Medical Systems, CH-5405, Baden-Dattwil (Switzerland); Constantin, Dragos; Fahrig, Rebecca [Department of Radiology, Stanford University, Stanford, California 94305 (United States)

    2014-03-15

    Purpose: Performance optimization of indirect x-ray detectors requires proper characterization of both ionizing (gamma) and optical photon transport in a heterogeneous medium. As the tool of choice for modeling detector physics, Monte Carlo methods have failed to gain traction as a design utility, due mostly to excessive simulation times and a lack of convenient simulation packages. The most important figure-of-merit in assessing detector performance is the detective quantum efficiency (DQE), for which most of the computational burden has traditionally been associated with the determination of the noise power spectrum (NPS) from an ensemble of flood images, each conventionally having 10{sup 7} − 10{sup 9} detected gamma photons. In this work, the authors show that the idealized conditions inherent in a numerical simulation allow for a dramatic reduction in the number of gamma and optical photons required to accurately predict the NPS. Methods: The authors derived an expression for the mean squared error (MSE) of a simulated NPS when computed using the International Electrotechnical Commission-recommended technique based on taking the 2D Fourier transform of flood images. It is shown that the MSE is inversely proportional to the number of flood images, and is independent of the input fluence provided that the input fluence is above a minimal value that avoids biasing the estimate. The authors then propose to further lower the input fluence so that each event creates a point-spread function rather than a flood field. The authors use this finding as the foundation for a novel algorithm in which the characteristic MTF(f), NPS(f), and DQE(f) curves are simultaneously generated from the results of a single run. The authors also investigate lowering the number of optical photons used in a scintillator simulation to further increase efficiency. Simulation results are compared with measurements performed on a Varian AS1000 portal imager, and with a previously published

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

    Science.gov (United States)

    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.

  16. Monte Carlo simulation of the hysteresis phenomena on ferromagnetic nanotubes.

    Science.gov (United States)

    Salazar-Enríquez, C D; Restrepo, J; Restrepo-Parra, E

    2012-06-01

    In this work the hysteretic properties of single wall ferromagnetic nanotubes were studied. Hysteresis loops were computed on the basis of a classical Heisenberg model involving nearest neighbor interactions and using a Monte Carlo method implemented with a single spin movement Metropolis dynamics. Nanotubes with square and hexagonal unit cells were studied varying their diameter, temperature and magneto-crystalline anisotropy. Effects of the diameter were found stronger in the square unit cell magnetic nanotubes (SMNTs) than in the hexagonal unit cell magnetic nanotubes (HMNTs). The ferromagnetic behavior was observed in SMNTs at higher temperature than in HMNTs. Moreover in both cases, SMNTs and HMNTs, the magneto-crystalline anisotropy in the longitudinal direction showed a linear correspondence with the coercive field.

  17. Kinetic Monte Carlo and Cellular Particle Dynamics Simulations of Multicellular Systems

    CERN Document Server

    Flenner, Elijah; Barz, Bogdan; Neagu, Adrian; Forgacs, Gabor; Kosztin, Ioan

    2011-01-01

    Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of cell aggregates as bioink particles. Computer simulations based on Metropolis Monte Carlo (MMC) algorithms were successful in explaining and predicting the resulting stationary structures (corresponding to the lowest adhesion energy state). Here we introduce two alternatives to the MMC approach for modeling cellular motion and self-assembly: (1) a kinetic Monte Carlo (KMC), and (2) a cellular particle dynamics (CPD) method. Unlike MMC, both KMC and CPD methods are capable of simulating the dynamics of the cellular system in real time. In the KMC approach a transition rate is associated with possible rearrangements of the cellular system, and the corresponding time evolution is expressed in terms of these rates. In the CPD approach cells are modeled as interacting cellular ...

  18. Coarse-grained stochastic processes and Monte Carlo simulations in lattice systems

    CERN Document Server

    Katsoulakis, M A; Vlachos, D G

    2003-01-01

    In this paper we present a new class of coarse-grained stochastic processes and Monte Carlo simulations, derived directly from microscopic lattice systems and describing mesoscopic length scales. As our primary example, we mainly focus on a microscopic spin-flip model for the adsorption and desorption of molecules between a surface adjacent to a gas phase, although a similar analysis carries over to other processes. The new model can capture large scale structures, while retaining microscopic information on intermolecular forces and particle fluctuations. The requirement of detailed balance is utilized as a systematic design principle to guarantee correct noise fluctuations for the coarse-grained model. We carry out a rigorous asymptotic analysis of the new system using techniques from large deviations and present detailed numerical comparisons of coarse-grained and microscopic Monte Carlo simulations. The coarse-grained stochastic algorithms provide large computational savings without increasing programming ...

  19. Monte Carlo simulation of a two-field effective Hamiltonian of complete wetting

    OpenAIRE

    Flesia, S.

    1997-01-01

    Recent work on the complete wetting transition for three dimensional systems with short-ranged forces has emphasized the role played by the coupling of order-parameter fluctuations near the wall and depinning interface. It has been proposed that an effective two-field Hamiltonian, which predicts a renormalisation of the wetting parameter, could explain the controversy between RG analysis of the capillary-wave model and Monte Carlo simulations on the Ising model. In this letter results of exte...

  20. MCViNE -- An object oriented Monte Carlo neutron ray tracing simulation package

    CERN Document Server

    Lin, Jiao Y Y; Granroth, Garrett E; Abernathy, Douglas L; Lumsden, Mark D; Winn, Barry; Aczel, Adam A; Aivazis, Michael; Fultz, Brent

    2015-01-01

    MCViNE (Monte-Carlo VIrtual Neutron Experiment) is a versatile Monte Carlo (MC) neutron ray-tracing program that provides researchers with tools for performing computer modeling and simulations that mirror real neutron scattering experiments. By adopting modern software engineering practices such as using composite and visitor design patterns for representing and accessing neutron scatterers, and using recursive algorithms for multiple scattering, MCViNE is flexible enough to handle sophisticated neutron scattering problems including, for example, neutron detection by complex detector systems, and single and multiple scattering events in a variety of samples and sample environments. In addition, MCViNE can take advantage of simulation components in linear-chain-based MC ray tracing packages widely used in instrument design and optimization, as well as NumPy-based components that make prototypes useful and easy to develop. These developments have enabled us to carry out detailed simulations of neutron scatteri...