Effects of physics change in Monte Carlo code on electron pencil beam dose distributions

Pencil beam algorithms used in computerized electron beam dose planning are usually described using the small angle multiple scattering theory. Alternatively, the pencil beams can be generated by Monte Carlo simulation of electron transport. In a previous work, the 4th version of the Electron Gamma Shower (EGS) Monte Carlo code was used to obtain dose distributions from monoenergetic electron pencil beam, with incident energy between 1 MeV and 50 MeV, interacting at the surface of a large cylindrical homogeneous water phantom. In 2000, a new version of this Monte Carlo code has been made available by the National Research Council of Canada (NRC), which includes various improvements in its electron-transport algorithms. In the present work, we were interested to see if the new physics in this version produces pencil beam dose distributions very different from those calculated with oldest one. The purpose of this study is to quantify as well as to understand these differences. We have compared a series of pencil beam dose distributions scored in cylindrical geometry, for electron energies between 1 MeV and 50 MeV calculated with two versions of the Electron Gamma Shower Monte Carlo Code. Data calculated and compared include isodose distributions, radial dose distributions and fractions of energy deposition. Our results for radial dose distributions show agreement within 10% between doses calculated by the two codes for voxels closer to the pencil beam central axis, while the differences are up to 30% for longer distances. For fractions of energy deposition, the results of the EGS4 are in good agreement (within 2%) with those calculated by EGSnrc at shallow depths for all energies, whereas a slightly worse agreement (15%) is observed at deeper distances. These differences may be mainly attributed to the different multiple scattering for electron transport adopted in these two codes and the inclusion of spin effect, which produces an increase of the effective range of electrons.     

Calculation of Surface Excitation Parameters by a Monte Carlo Method

Electron inelastic mean free path (IMFP) is an important parameter for surface chemical quantification by surface electron spectroscopy techniques. It can be obtained from analysis of elastic peak electron spectroscopy (EPES) spectra measured on samples and a Monte Carlo simulation method. To obtain IMFP parameters with high accuracy, the surface excitation effect on the measured EPES spectra has to be quantified as a surface excitation parameter (SEP), which can be calculated via a dielectric response theory. However, such calculated SEP does not include influence of elastic scattering of electrons inside samples during their incidence and emission processes, which should not be neglected simply in determining IMFP by an EPES method. In this work a Monte Carlo simulation method is employed to determine surface excitation parameter by taking account of the elastic scattering effect. The simulated SEPs for different primary energies are found to be in good agreement with the experiments particularly for larger incident or emission angles above 60° where the elastic scattering effect plays a more important role than those in smaller incident or emission angles. Based on these new SEPs, the IMFP measurement by EPES technique can provide more accurate data.     

应用Monte Carlo方法计算He原子包含电子相关作用的基态能量

应用Monte Carlo方法计算He原子包含电子相关波函数的基态能量,获得了与精确值非常接近的结果．实践表明,应用Monte Carlo方法有可能在多电子体系中直接采用包含任意2个电子间距离ry的函数作为变分函数来考虑电子相关作用．     

Monte Carlo global sensitivity analysis of Boltzmann equation for electron kinetics in H2 discharges

Global sensitivity analysis with the Monte Carlo method is applied to the Boltzmann equation for the electron energy distribution function (eedf). The results show the sensitivity of eedf and related quantities on the global variation of cross sections set. A new indicator of global sensitivity is used, which appears to be of easy applicability.     

Monte Carlo study of the coil-to-globule transition of a model polymeric system

Monte Carlo computer simulations of single, flexible, self-avoiding chains on a cubic lattice have been performed upon conditions of increasing segment–segment cohesive energy (deteriorating solvent quality). The simulations spanned a wide range of chain lengths (20–10,000, i.e., up to molecular weights of a few millions) and cohesive energies (0.0–0.45k_BT, i.e., from athermal to very poor solvents). The chain length dependence of the chain size in poor solvents was characterized by a wide plateau of almost null growth for intermediate chain lengths. This plateau was linked to the development of the incipient constant density core, while genuine power law dependence (1/3) was not reached even for the longest chains and poorest solvents simulated here. The mere appearance of a core required substantial chain lengths (higher than 1000; molecular weights of a few hundred thousands), while short chains underwent a gradual densification devoid of any qualitative changes in the density distribution. Sufficiently long chains became more but not quite spherical and underwent a reasonably sharp second order phase transition. The findings were generally in agreement with predictions of mean-field theory and with the use of the standard scaling variables, despite slight inconsistencies. Nevertheless, the results stress the fact that short chains never form a constant density core and that core-dominance on the globule's properties (“volume approximation”) is only valid for extraordinarily long chains [molecular weight of O(10⁹)], an effect linked to the relatively diffuse nature of the surface layer and originating from chain connectivity in conjunction with spherical geometry. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 3651–3666, 2006     

Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system

The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as random walks and the system is described through a coarse grained Hamiltonian. This approach is related to self-consistent-field theory but does not invoke a saddle point approximation and is suitable for treating large three-dimensional systems. The local structure of the polymer matrix in the vicinity of the nanoparticles is found to be different in many ways from that of the corresponding bulk, both at the segment and the chain level. The local polymer density profile near to the particle displays a maximum and the bonds develop considerable orientation parallel to the nanoparticle surface. The depletion layer thickness is also analyzed. The chains orient with their longest dimension parallel to the surface of the particles. Their intrinsic shape, as characterized by spans and principal moments of inertia, is found to be a strong function of position relative to the interface. The dispersion of many nanoparticles in the polymeric matrix leads to extension of the chains when their size is similar to the radius of the dispersed particles.     

A Monte Carlo study of the coil-to-globule transition of model polymer chains near an attractive surface

When a polymer chain in solution interacts with an atomically smooth solid substrate, its conformational properties are strongly modified and deviate substantially from those of chains in bulk. In this work, the interplay of two competing transitions that affect the conformations of polymer chains near an energetically attractive surface is studied by means of Monte Carlo simulations on a cubic lattice. The transition from an extended to a compact conformation of a polymer chain near an attractive wall, as solubility deteriorates, exhibits characteristics akin to the “coil-to-globule” transition in bulk. An effective θ-temperature is determined. Its role as the transition point is confirmed in a variety of ways. The nature of the coil-to-compact transition is not qualitatively different from that in the bulk. Adsorbed polymer chains may assume “globular” or “pancake” configurations depending on the competition among adsorption strength, cohesive energy, and entropy. In a very relevant range of conditions, the dependence of the adsorbate thickness on chain-length is intermediate between that of 3-d (“semidroplets”) and 2-d (“pancake”) objects. The focus of this study is on rather long polymer chains. Several crucial features of the transitions of the adsorbed chains are N-dependent and various aspects of the adsorption and “dissolution” process are manifested clearly only at the “long chain” limit. © 2009 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 47: 2462–2476, 2009     

Monte Carlo Computer Simulation of a Single Semi-Flexible Macromolecule at a Plane Surface

Summary: The properties of a single semiflexible mushroom chain at a plane surface with a long-ranged attracting potential are studied by means of lattice Monte Carlo computer simulation using the bond fluctuation model, configurational bias algorithm for chain re-growing and the Wang-Landau sampling technique. We present the diagram of states in variables temperature T vs. strength of the adsorption potential, ε_w, for a quite short semiflexible chain consisting of N = 64 monomer units. The diagram of states consists of the regions of a coil, liquid globule, solid isotropic globule, adsorbed coil and cylinder-like liquid-crystalline globule. At low values of the adsorption strength ε_w the coil–globule and the subsequent liquid–solid globule transitions are observed upon decreasing temperature below the adsorption transition point. At high values of ε_w these two transitions change into a single transition from an adsorbed coil to a cylinder-like liquid-crystalline solid globule. We conclude that for a semiflexible chain the presence of a plane attracting surface favors the formation of a globule with internal liquid-crystalline ordering of bonds.     

Linear expansions of correlated functions: Variational Monte Carlo case study

The relative performance of trial wave functions expressed as linear combination of correlated exponentials has been tested on a variety of systems. The results are compared against other correlated functions commonly used in the literature to assess the capabilities of the proposed ansatz. A possible departure from the simple exponential functional form used in previous works is discussed, along with its advantages and drawbacks. We also discuss how to implement an efficient optimization procedure for this correlated basis set. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 23–33, 1999     

Monte Carlo Simulation of Polymer Reactions at Interfaces

Adhesion of immiscible polymers during two‐component injection moulding may be improved by transreactions of properly functionalised components. We performed MC simulations based on the three‐dimensional coarse‐grained bond fluctuation model (BFM) including a thermal interaction potential in with energy to characterise the behaviour of several selected types of chemical reactions, which are governed by activation energies of E_A = 0, 1, 3 and 5 k_BT. The consumption of reactive monomers for all the reactions in the time interval below the Rouse time τ_R exhibits a typical crossover from a kinetic‐controlled to a diffusion‐controlled behaviour and can be described by a bimolecular kinetic ansatz.

     

Monte Carlo configuration interaction applied to multipole moments,ionization energies,and electron affinities

The method of Monte Carlo configuration interaction (MCCI) (Greer, J. Chem. Phys. 1995a, 103, 1821; Tong, Nolan, Cheng, and Greer, Comp. Phys. Comm. 2000, 142, 132) is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of N₂ and of BH. An octupole of methane is also calculated. We consider experimental geometries and also stretched bonds. We show that these nonvariational quantities may be found to relatively good accuracy when compared with full configuration interaction results, yet using only a small fraction of the full configuration interaction space. MCCI results in the aug‐cc‐pVDZ basis are seen to generally have reasonably good agreement with experiment. We also investigate the performance of MCCI when applied to ionisation energies and electron affinities of atoms in an aug‐cc‐pVQZ basis. We compare the MCCI results with full configuration interaction quantum Monte Carlo (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112) and “exact” nonrelativistic results (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112). We show that MCCI could be a useful alternative for the calculation of atomic ionisation energies however electron affinities appear much more challenging for MCCI. Due to the small magnitude of the electron affinities their percentage errors can be high, but with regards to absolute errors MCCI performs similarly for ionisation energies and electron affinities. © 2013 Wiley Periodicals, Inc.     

Monte Carlo simulation of full energy spectrum of electrons emitted from silicon in Auger electron spectroscopy

A Monte Carlo simulation including surface excitation, Auger electron‐ and secondary electron production has been performed to calculate the energy spectrum of electrons emitted from silicon in Auger electron spectroscopy (AES), covering the full energy range from the elastic peak down to the true‐secondary‐electron peak. The work aims to provide a more comprehensive understanding of the experimental AES spectrum by integrating the up‐to‐date knowledge of electron scattering and electronic excitation near the solid surface region. The Monte Carlo simulation model of beam–sample interaction includes the atomic ionization and relaxation for Auger electron production with Casnati's ionization cross section, surface plasmon excitation and bulk plasmon excitation as well as other bulk electronic excitation for inelastic scattering of electrons (including primary electrons, Auger electrons and secondary electrons) through a dielectric functional approach, cascade secondary electron production in electron inelastic scattering events, and electron elastic scattering with use of Mott's cross section. The simulated energy spectrum for Si sample describes very well the experimental AES EN(E) spectrum measured with a cylindrical mirror analyzer for primary energies ranging from 500 eV to 3000 eV. Surface excitation is found to affect strongly the loss peak shape and the intensities of the elastic peak and Auger peak, and weakly the low energy backscattering background, but it has less effect to high energy backscattering background and the Auger electron peak shape. Copyright © 2014 John Wiley & Sons, Ltd.     

Monte Carlo analysis of the electron thermalization process in the afterglow of a microsecond dc pulsed glow discharge

A Monte Carlo model is utilized for studying the behavior of electrons in the afterglow of an analytical microsecond dc pulsed glow discharge. This model uses several quantities as input data, such as electric field and potential, ion flux at the cathode, the fast argon ion and atom impact ionization rates, slow electron density, the electrical characterization of the pulse (voltage and current profiles) and temperature profile. These quantities were obtained by earlier Monte Carlo — fluid calculations for a pulsed discharge. Our goal is to study the behavior of the so-called Monte Carlo electrons (i.e., those electrons created at the cathode or by ionization collisions in the plasma which are followed by using the Monte Carlo model) from their origin to the moment when they are absorbed at the cell walls or when they have lost their energy by collisions (being transferred to the group of slow electrons) in the afterglow of the pulsed discharge. The thermalization of the electrons is a phenomenon where the electron-electron Coulomb collisions acquire a special importance. Indeed, in the afterglow the cross sections of the other electron reactions taken into account in the model are very low, because of the very low electron energy. We study the electron energy distributions at several times during and after the pulse and at several positions in the plasma cell, focusing on the thermalization and on the behavior of the electrons in the afterglow. Also, the time evolution of the rates of the various collision processes, the average electron energy, the densities of Monte Carlo and slow electrons and the ionization degree are investigated.     

X-Ray Microanalysis of Real Materials Using Monte Carlo Simulations

Monte Carlo simulations have been used to obtain new results that aid in the microanalysis of sample types frequently encountered in practical analytical situations such as rough surfaces and embedded inclusions. It is shown that the hypothesis that the peak to background is constant on a rough surface is not always true, especially for x-ray lines of low energy and that the peak to background ratio is very sensitive to the electron probe diameter. It is also shown that for embedded inclusions that the shape of the (z) curves differs significantly from the (z) curves of bulk homogeneous materials.     

Monte Carlo study of electron correlation functions for small molecules

A study is made of electron-electron correlation functions for use in trial wave functions for small molecules. New forms are proposed that have only a few variational parameters, and these parameters have physical meanings that are easily discerned. Total energies for H₂, LiH and Li₂ computed using these correlation functions are presented, and comparison is made with previous forms, including the Jastrow-Pade form often used in Monte Carlo studies. We further treat the possibility that correlation depends not only on the separation of a pair of electrons but also on the location of the electron pair relative to the nuclei — indicative of a density-dependent or many body correlation effect. Our results indicate that such a many-body correlation effect is weakly present.This work was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098