Monte Carlo simulation of glandular dose in a dedicated breast CT system

A dedicated breast CT system (DBCT) is a new method for breast cancer detection proposed in recent years. In this paper, the glandular dose in the DBCT is simulated using the Monte Carlo method. The phantom shape is half ellipsoid, and a series of phantoms with different sizes, shapes and compositions were constructed. In order to optimize the spectra, monoenergy X-ray beams of 5-80 keV were used in simulation. The dose distribution of a breast phantom was studied: a higher energy beam generated more uniform distribution, and the outer parts got more dose than the inner parts. For polyenergtic spectra, four spectra of Al filters with different thicknesses were simulated, and the polyenergtic glandular dose was calculated as a spectral weighted combination of the monoenergetic dose.     

Critical dynamics of the three-dimensional Ising model: A Monte Carlo study

Extensive Monte Carlo simulations have been performed to analyze the dynamical behavior of the three-dimensional Ising model with local dynamics. We have studied the equilibrium correlation functions and the power spectral densities of odd and even observables. The exponential relaxation times have been calculated in the asymptotic one-exponential time region. We find that the critical exponentz=2.09 ±0.02 characterizes the algebraic divergence with lattice size for all observables. The influence of scaling corrections has been analyzed. We have determined integrated relaxation times as well. Their dynamical exponentz _int agrees withz for correlations of the magnetization and its absolute value, but it is different for energy correlations. We have applied a scaling method to analyze the behavior of the correlation functions. This method verifies excellent scaling behavior and yields a dynamical exponentz _scal which perfectly agrees withz.     

Monte Carlo simulations of TL and OSL in nanodosimetric materials and feldspars

The study of luminescent materials consisting of nanoclusters is an increasingly active research area. It has been shown that the physical properties of such nanodosimetric materials can be very different from those of similar conventional microcrystalline phosphors. In addition, it has been suggested that traditional energy band models may not be applicable for some of these nanodosimetric materials, because of the existence of strong spatial correlations between traps and recombination centers. The properties of such spatially correlated materials have been previously simulated by using Monte Carlo techniques and by considering the allowed transitions of charge carriers between the conduction band, electron traps and recombination centers. This previous research demonstrated successfully the effect of trap clustering on the kinetics of charge carriers in a solid, and showed that trap clustering can significantly change the observed luminescence properties. This paper presents a simplified method of carrying out Monte Carlo simulations for thermoluminescence (TL) and optically stimulated luminescence (OSL) phenomena, based on a recently published model for feldspar. This model is based on tunneling recombination processes involving localized near-neighbor transitions. The simulations show that the presence of small clusters consisting of a few traps can lead to multiple peaks in both the TL and linearly modulated OSL signals. The effects of donor charge density, initial trap filling and cluster size are simulated for such multi-peak luminescence signals, and insight is obtained into the mechanism producing these peaks.     

Transient yielding of CO2 over oxidized ruthenium surfaces: Monte Carlo simulations

We develop Monte Carlo simulations to study the catalytic oxidation of CO over a surface of ruthenium. The catalyst is exposed to a continuous flux of CO molecules and its surface is pre-covered with an amount of oxygen atoms. Recent experiments performed on this system [R. Blume, W. Christen, H. Niehus, J. Phys. Chem. B 110 (2006) 13912] have shown that three different reaction mechanisms can account for the experimental results. Two of them are based on the Langmuir-Hinshelwood mechanism, where CO molecules are adsorbed at oxygen-free defect sites before reactions take place. The third one proceeds via the Eley-Rideal mechanism, which is almost time independent, and reactions occur at non-defect sites. In our model, we consider a semi-infinite cubic lattice to mimic the surface of the catalyst and oxygen atoms are incorporated into the layers below the surface. A fraction of defects is created at the topmost layer and at the first subsurface layer. Oxygen atoms can diffuse over the surface as well as between adjacent layers of the system. We also assumed a temperature dependent reaction rate that is related to the residence time of CO at the surface. Comparisons are made between the CO₂ yielding at defect-rich and smooth surfaces as a function of temperature.     

Investigation of scatter from out of the field of view and multiple scatter in PET using Monte Carlo simulations

In fully three-dimensional (3D) positron emission tomography (PET) imaging, the scatter fraction (SF) is about 40%-60%, which may degrade the imaging quality severely. Scatter correction is important for high quality image reconstruction. Model-based scatter correction has been proved to be accurate and available in clinical PET. However, it does not correct the scatter from out of the field of view (OFOV) and multiple scatters. In this study, we demonstrate the radial and axial distribution of scatters from OFOV when the source is located in different radial positions. In order to apply the above conclusions to different PET systems, we characterize the scatters from OFOV as a function of the ratio of the scanner diameter to the length of the axial field of view (AFOV) by modeling several typical whole-body and micro PET systems. The proportions of true events (S_0-0), single scatter of one photon (S_1-0) , single scatter of both photons (S_1-1) , double scatter of one photon (S_2-0) and multiple scatter (S_m) are also calculated and compared. Here the 3D-PET Monte Carlo simulations are performed with the Geant4 Application for Tomography Emission (GATE). In summary, the scatters from OFOV tend to be recorded on the lines of response (LOR) far away from the source. They have a much more serious impact on whole-body PET than micro PET depending on the ratio of scanner diameter to the length of AFOV. In whole-body PET, twice scatters including single scatter of both photons (S_1-1) and double scatter of one photon (S_2-0) add up to about 12% so that twice scatter correction must be taken into account to acquire a high quality reconstruction image.     

Two-sided bounds on the free energy from local states in Monte Carlo simulations

We show that a precise assessment of free energy estimates in Monte Carlo simulations of lattice models is possible by using cluster variation approximations in conjunction with the local states approximations proposed by Meirovitch. The local states method (LSM) utilizes entropy expressions which recently have been shown to correspond to a converging sequence of upper bounds on the thermodynamic limit entropy density (i.e., entropy per lattice site), whereas the cluster variation method (CVM) supplies formulas that in some cases have been proven to be, and in other cases are believed to be, lower bounds. We have investigated CVM-LSM combinations numerically in Monte Carlo simulations of the two-dimensional Ising model and the two-dimensional five-states ferromagnetic Potts model. Even in the critical region the combination of upper and lower bounds enables an accurate and reliable estimation of the free energy from data of a single run. CVM entropy approximations are therefore useful in Monte Carlo simulation studies and in establishing the reliability of results from local states methods.     

Monte Carlo molecular dynamics simulations for two-dimensional magnets

A combined Monte Carlo molecular dynamics simulation technique is used to study thedynamic structure factor on a square lattice for isotropic Heisenberg and planar classical ferromagnetic spin Hamiltonians.     

应用蒙特卡罗模拟进行正电子发射断层成像仪散射特性分析

通过使用基于Geant4的蒙特卡罗模拟代码GATE对全身用全3D正电子发射断层成像仪和含有挡板的2D/3D小动物用正电子发射断层成像仪进行建模,系统地分析了3D采集条件下正电子发射断层成像仪的散射分数、散射分布、多次散射、视野外散射四个主要方面和2D采集条件下挡板对散射分数和散射分布的影响.针对全3D散射校正的难点: 多次散射和视野外散射,设计了附加实验,拟合得到了多次散射光子的百分比随体模横截面积变化的关系和不同环的位置受到视野外散射光子的影响;针对2D散射校正,对挡板引入的散射光子进行分离,单独分析, 关键词： 正电子发射断层成像仪（PET） 蒙特卡罗模拟 散射特性 散射校正     

Effect of exchange interaction in ferromagnetic superlattices:A Monte Carlo study

The Monte Carlo simulation is used to investigate the magnetic properties of ferromagnetic superlattices through the Ising model. The reduced critical temperatures of the ferromagnetic superlattices are studied each as a function of layer thickness for different values of exchange interaction. The exchange interaction in each layer within the interface and the crystal field in the unit cell are studied. The magnetic coercive fields and magnetization remnants are obtained for different values of exchange interaction, different values of temperature and crystal field with fixed values of physical parameters.     

Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations

Adsorption thermodynamics of interacting particles adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure is studied through Bragg-Williams approximation (BWA), Monte Carlo (MC) simulations and the recently reported Effective Substates approximation (ESA) [J.L. Riccardo, G. Zgrablich, W. A. Steele, Appl. Surf. Sci. 196 (2002) 138]. Two kinds of lateral interaction energies have been considered: (1) w_L, interaction energy between nearest-neighbor particles adsorbed along a single channel and (2) w_T, interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transversal interactions (w_T>0), for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters k_BT/w_T (being k_B the Boltzmann constant) and w_L/w_T. Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases.     

Monte Carlo simulations of electromagnetically induced transparency in a square lattice of Rydberg atoms

We study the steady optical response of a square lattice in which all trapped atoms are driven by a probe and a coupling fields into the ladder configuration of electromagnetically induced transparency(EIT). It turns out to be a manybody problem in the presence of van der Waals(vd W) interaction among atoms in the upmost Rydberg state, so Monte Carlo(MC) calculation based on density matrix equations have been done after introducing a sufficiently large cut-off radius. It is found that the absorption and dispersion of EIT spectra depends critically on a few key parameters like lattice dimension, unitary vd W shift, probe Rabi frequency, and coupling detuning. Through modulating these parameters, it is viable to change symmetries of the absorption and dispersion spectra and control on demand depth and position of the transparency window. Our MC calculation is expected to be instructive in understanding many-body quantum coherence effects and in manipulating non-equilibrium quantum phenomena by utilizing vd W interactions of Rydberg atoms.     

Comparison between fixed and Gaussian steplength in Monte Carlo simulations for diffusion processes

We analyze the different degrees of accuracy of two Monte Carlo methods for the simulation of one-dimensional diffusion processes with homogeneous or spatial dependent diffusion coefficient that we assume correctly described by a differential equation. The methods analyzed correspond to fixed and Gaussian steplengths. For a homogeneous diffusion coefficient it is known that the Gaussian steplength generates exact results at fixed time steps Δt. For spatial dependent diffusion coefficients the symmetric character of the Gaussian distribution introduces an error that increases with time. As an example, we consider a diffusion coefficient with constant gradient and show that the error is not present for fixed steplength with appropriate asymmetric jump probabilities.     

Surface reconstruction in reactive dynamics: A kinetic Monte Carlo approach

The oscillatory CO oxidation reaction on the restructuring surface of Pt(1 0 0) is studied through a mesoscopic kinetic Monte Carlo (KMC) approach. The present model is an extension of the standard ZGB model with specific attention to the emergence of oscillations in surface reactions. A square and a purely hexagonal lattice are used as substrates on which the CO oxidation reaction steps take place. The dynamics of the reaction on the two substrates exhibit the ZGB kinetic phase transitions, at different kinetic parameter values for each substrate. Surface reconstruction is modelled through switching between the two lattice types. Oscillations are produced in those parametric areas where the steady state concentrations on the two substrates are considerably different. The parametric area where notable oscillations are observed is narrow, but is greatly enhanced when different sticking coefficients of oxygen are taken into account. CO diffusion introduced microscopically to the model on the hexagonal lattice shifts the kinetic transition points and increases considerably the time needed to reach the steady state.     

Surface effects on liquid crystals constrained in nanoscaled pores investigated by field cycling NMR relaxometry and Monte Carlo simulations

Proton relaxation rates of nematic liquid crystals confined in nanoporous cavities were measured in a broad frequency range with the help of field cycling nuclear magnetic resonance relaxometry. The shape of relaxation dispersion curves in confined materials strongly deviates from the behavior in bulk, both above and below the bulk isotropization temperature. A strong increase in relaxation rates, exceeding by two orders of magnitude that of the bulk sample, is observed in the range of a few kilohertz. Relaxation rates in bigger pores decreased. Experimental findings are interpreted in terms of surface-induced orientational order and diffusion between sites with different orientations of local directors. With the aid of Monte Carlo simulations, two processes affecting low-frequency relaxation could be identified: (a) exchange losses of molecules from the surface-ordered phase to the bulk-like phase, and (b) Reorientations Mediated by Translational Displacements, which dominate the long-time scale and account for the recovery of correlation in molecular orientations as molecules probe different surface sites. It is shown that the width of the oriented layer may strongly affect the slope of dispersion curves and that cross-over between plateau and power law dispersion regimes shifts towards lower frequencies for bigger pores.     

Structure of polymer solutions at interfaces: a Monte Carlo simulation study

The canonical ensemble Monte Carlo method is applied to study the structure of polymer solutions confined between surfaces. The polymer molecules are modeled as fused-sphere freely rotating chains with fixed bond length and bond angles and the solvent as hard spheres. The simulation results for the configurational and conformational properties of the chains are presented with varying interfacial distances, chain concentrations, and chain lengths. The chains are depleted at the wall at lower density, which, however, becomes less at higher density. With an increase in the interfacial distance, the enhancement/depletion of the chains at the wall becomes more marked. At all interfacial distances and chain lengths, increasing the concentration of the solvent makes the oscillation in the density profile of the chains more pronounced. Conformational properties provide important indications regarding the behaviour of chains as they approach surfaces.     

Phase equilibrium of Cd_(1-x)Zn_xS alloys studied by first-principles calculations and Monte Carlo simulations

The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo(MC) simulations were used to study the phase diagrams of both wurtzite(WZ) and zinc-blende(ZB)Cd_(1-x)Zn_xS alloys.All formation energies are positive for WZ and ZB Cd_(1-x)Zn_xS alloys,which means that the Cd_(1-x)Zn_xS alloys are unstable and have a tendency to phase separation.For WZ and ZB Cd_(1-x)Zn_xS alloys,the consolute temperatures are 655 K and 604 K,respectively,and they both have an asymmetric miscibility gap.We obtained the spatial distributions of Cd and Zn atoms in WZ and ZB Cd_(0.5)Zn_(0.5)S alloys at different temperatures by MC simulations.We found that both WZ and ZB phases of Cd_(0.5)Zn_(0.5)S alloy exhibit phase segregation of Cd and Zn atoms at low temperature,which is consistent with the phase diagrams.     

Complex formation between a nanoparticle and a weak polyelectrolyte chain: Monte Carlo simulations

Understanding the complexation processes between nanoparticles and polyelectrolytes is an essential aspect in many branches of nanotechnology, nanoscience, chemistry, and biology to describe processes such as nanoparticle stabilization/destabilization and dispersion, water treatment, microencapsulation, complexation with biomolecules for example, and evolution of the interface of many natural and synthetic systems. In view of the complexity of such processes, applications are often based on empirical or semiempirical observations rather than on predictions based on theoretical or analytical models. In this study, the complex formation between an isolated weak polyelectrolyte and an oppositely charged nanoparticle is investigated using Monte Carlo simulations with screened Coulomb potentials in the grand canonical ensemble. The roles of the nanoparticle surface charge density , solution pH and ionic concentration C_i are systematically investigated. The phase diagrams of complex conformations are also presented. It is shown that the polyelectrolyte conformation at the surface of the nanoparticle is controlled by the attractive interactions with the nanoparticle but also by the repulsive interactions between the monomers. To bridge the gap with experiments titration curves are calculated. We clearly demonstrate that an oppositely charged nanoparticle can significantly modify the acid/base properties of a weak polyelectrolyte.     

Multiple-scaling methods for Monte Carlo simulations of radiative transfer in cloudy atmosphere

Two multiple-scaling methods for Monte Carlo simulations were derived from integral radiative transfer equation for calculating radiance in cloudy atmosphere accurately and rapidly. The first one is to truncate sharp forward peaks of phase functions for each order of scattering adaptively. The truncated functions for forward peaks are approximated as quadratic functions; only one prescribed parameter is used to set maximum truncation fraction for various phase functions. The second one is to increase extinction coefficients in optically thin regions for each order scattering adaptively, which could enhance the collision chance adaptively in the regions where samples are rare. Several one-dimensional and three-dimensional cloud fields were selected to validate the methods. The numerical results demonstrate that the bias errors were below 0.2% for almost all directions except for glory direction (less than 0.4%) and the higher numerical efficiency could be achieved when quadratic functions were used. The second method could decrease radiance noise to 0.60% for cumulus and accelerate convergence in optically thin regions. In general, the main advantage of the proposed methods is that we could modify the atmospheric optical quantities adaptively for each order of scattering and sample important contribution according to the specific atmospheric conditions.     

Atomic diffusion inside a STM junction: simulations by kinetic Monte Carlo coupled to tunneling current calculations

The influence of a static scanning tunneling microscope (STM) tip on the diffusion of xenon atoms adsorbed on a Cu(1 1 0) stepped surface is studied. Semi-empirical potentials for the Xe-surface interaction and a N-body energy based method for the Xe-tip contribution are used to calculate the adsorption energy of adsorbates in the STM junction. First, we analyse the variation of this energy when the adatom is placed near a step edge and for different tip positions. When the tip is situated in the neighbourhood of the step edge, the Ehrlich-Schwoebel barrier experienced by the adatom is lowered. This opens a specific diffusion channel, allowing a possible crossing of the step edge. Second, through a kinetic Monte Carlo approach coupled to the elastic scattering quantum chemistry method, the noisy tunneling current created by the random motion of diffusing atoms in the vicinity of the tip can be analyzed. We show that, by counting the number of diffusion events, we can determine effective barriers related to the most dominant processes contributing to the diffusion at a particular temperature. We also demonstrate that the interaction mode of the tip (attractive or imaging) greatly modifies the diffusion processes.