双轴向列相液晶的Monte Carlo模拟

利用Monte Carlo方法模拟棒状液晶分子随温度变化的相变行为,采用热力学统计方法得到能量与温度的关系,得出比热随温度的变化规律,通过图像的峰值确定相变点;重点模拟计算序参数矩阵元与温度的关系,得到不同分子结构参数下液晶系统的温度相图,模拟结果显示,当两个短棒长度相等时,不存在双轴相.     

An efficient,robust, domain-decomposition algorithm for particle Monte Carlo

A previously described algorithm [T.A. Brunner, T.J. Urbatsch, T.M. Evans, N.A. Gentile, Comparison of four parallel algorithms for domain decomposed implicit Monte Carlo, Journal of Computational Physics 212 (2) (2006) 527–539] for doing domain decomposed particle Monte Carlo calculations in the context of thermal radiation transport has been improved. It has been extended to support cases where the number of particles in a time step are unknown at the beginning of the time step. This situation arises when various physical processes, such as neutron transport, can generate additional particles during the time step, or when particle splitting is used for variance reduction. Additionally, several race conditions that existed in the previous algorithm and could cause code hangs have been fixed. This new algorithm is believed to be robust against all race conditions. The parallel scalability of the new algorithm remains excellent.     

A benchmark comparison of Monte Carlo particle transport algorithms for binary stochastic mixtures

We numerically investigate the accuracy of two Monte Carlo algorithms originally proposed by Zimmerman [1] and Zimmerman and Adams [2] for particle transport through binary stochastic mixtures. We assess the accuracy of these algorithms using a standard suite of planar geometry incident angular flux benchmark problems and a new suite of interior source benchmark problems. In addition to comparisons of the ensemble-averaged leakage values, we compare the ensemble-averaged material scalar flux distributions. Both Monte Carlo transport algorithms robustly produce physically realistic scalar flux distributions for the benchmark transport problems examined. The base Monte Carlo algorithm reproduces the standard Levermore-Pomraning model [3] and [4] results. The improved Monte Carlo algorithm generally produces significantly more accurate leakage values and also significantly more accurate material scalar flux distributions. We also present deterministic atomic mix solutions of the benchmark problems for comparison with the benchmark and the Monte Carlo solutions. Both Monte Carlo algorithms are generally significantly more accurate than the atomic mix approximation for the benchmark suites examined.     

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.     

Monte Carlo simulations of biaxial structure in thin hybrid nematic film based upon spatially anisotropic pair potential

Hybrid nematic films have been studied by Monte Carlo simulations using a lattice spin model, in which the pair potential is spatially anisotropic and dependent on elastic constants of liquid crystals. We confirm in the thin hybrid nematic film the existence of a biaxially nonbent structure and the structure transition from the biaxial to the bent-director structure, which is similar to the result obtained using the Lebwohl--Lasher model. However, the step-like director's profile, characteristic for the biaxial structure, is spatially asymmetric in the film because the pair potential leads to K₁ ≠ K₃. We estimate the upper cell thickness to be 69 spin layers, in which the biaxial structure can be found.     

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采用蒙特卡罗模型对氮空心阴极放电等离子体鞘层离子(N2 、N )的输运过程进行了模拟研究,计算了阴极鞘层中氮离子(N2 、N )的能量及角分布的空间变化和粒子密度及平均能量随放电参数的变化规律。研究结果表明:空心阴极放电产生的氮离子,在鞘层输运过程中,N2 是密度几乎不变的低能粒子;N 是密度逐渐减少的高能粒子。随着电压增加,N 密度减小,平均能量增加;N2 密度和平均能量变化不明显。能量及入射角的相对分布规律与平板电极氮直流辉光放电基本类似,但圆筒空心阴极放电更有利于氮离子的产生。     

An adaptive emission model for Monte Carlo simulations in highly inhomogeneous media represented by stochastic particle fields

Traditional Monte Carlo ray-tracing (MCRT) methods for continuous participating media are not applicable in media represented by point masses (or stochastic particles) frequently encountered in combustion modeling. In the authors’ previous work several ray models and particle models have been proposed for radiation simulations in such media. In the present paper an efficient emission scheme is developed for MCRT in highly inhomogeneous media represented by particle fields. Ray energies are limited to a narrow range to reduce statistical error, by having particles emit numbers of photons proportional to their emissive power (including combination of weak particles). A method to evaluate the radiative heat source, required by the overall energy equation, is also developed. A particle field representing the highly inhomogeneous medium in a turbulent jet flame is employed to test the proposed methods.     

多分散高浓度介质偏振光后向扩散散射的Monte Carlo仿真

建立了针对多分散高浓度介质偏振光后向扩散散射的Monte Carlo仿真模型，导出了多分散 系统的有效自由程分布函数. 给出了半径为50nm与550nm及其三种不同体积浓度比混合的聚 苯乙烯微球作为散射粒子的高浓度介质的仿真结果. 定性地分析了多分散介质偏振光后向扩 散散射的光强空间分布特征与粒子的体积浓度比的关系. 关键词： 后向扩散散射 偏振光 多分散高浓度介质 Monte Carlo仿真     

Study on photon migration path of ultrashort light pulse in turbid media by Monte Carlo method

The photon density and the photon weight density are obtained by a Monte Carlo method. Based on these two concepts the Gaussian peak value photon paths and the weight mean photon paths of ultrashort light pulse in turbid media are defined and studied. The width of the Gaussian peak value photon path is also given. The influence of the exit angle and time on the photon path and its width are discussed. The relative probability of the photon path is given by the sum of the photon weight densities along the photon path, which could be used to calculate the normalized diffusive intensity approximately. The diffusive reflective intensities will arrive at the maximum at some instant at the place where the photon path reaches on the entrance surface at the same instant. The absorption coefficient has small effect on the photon path and its width in the case of the photon weight density.     

A Monte Carlo model for determination of binary diffusion coefficients in gases

A Monte Carlo method has been developed for the calculation of binary diffusion coefficients in gas mixtures. The method is based on the stochastic solution of the linear Boltzmann equation obtained for the transport of one component in a thermal bath of the second one. Anisotropic scattering is included by calculating the classical deflection angle in binary collisions under isotropic potential. Model results are compared to accurate solutions of the Chapman–Enskog equation in the first and higher orders. We have selected two different cases, H₂ in H₂ and O in O₂, assuming rigid spheres or using a model phenomenological potential. Diffusion coefficients, calculated in the proposed approach, are found in close agreement with Chapman–Enskog results in all the cases considered, the deviations being reduced using higher order approximations.     

热辐射输运问题的高效蒙特卡罗模拟方法

惯性约束聚变研究中,热辐射光子在介质中的输运以及热辐射光子与介质的相互作用是重要研究课题,蒙特卡罗方法是该类问题的重要研究手段之一.隐式蒙特卡罗方法虽然能正确地模拟热辐射在介质中的输运过程,但当模拟重介质(材料的吸收系数大)问题时,该方法花费的计算时间将变得很长,导致模拟效率很低.本文以离散扩散蒙特卡罗方法为基础,开发了"离散扩散蒙特卡罗方法辐射输运模拟程序",可以较好地解决重介质区的计算效率问题,但是离散扩散蒙卡罗方法在模拟轻介质区时精度不够高.辐射输运问题中通常既有轻介质也有重介质,为了能同时解决蒙特卡罗方法模拟的效率和精度问题,本文研究了离散扩散蒙特卡罗方法与隐式蒙特卡罗方法相结合的模拟方法,并提出了新的扩散区与输运区界面处理方法,研制了混合蒙特卡罗方法的辐射输运模拟程序.典型辐射输运问题模拟显示:在模拟重介质问题时,该程序能大幅缩短模拟时间,且能取得与隐式蒙特卡罗方法一致的结果;在模拟轻重介质均存在的问题时,与隐式蒙特卡罗方法相比,混合蒙特卡罗方法的模拟精度与其相当且计算效率同样能够得到显著提升.     

A Monte Carlo algorithm for lattice ribbons

A lattice ribbon is a connected sequence of plaquettes subject to certain selfavoidance conditions. The ribbon can be closed to form an object which is topologically either a cylinder or a Möbius band, depending on whether its surface is orientable or nonorientable. We describe a grand canonical Monte Carlo algorithm for generating a sample of these ribbons, prove that the associated Markov chain is ergodic, and present and discuss numerical results about the dimensions and entanglement complexity of the ribbons.     

Quiet Monte Carlo radiation transport

We model radiation transport by advancing computational photons through phase space with solutions to a set of stochastic differential equations of motion. Random numbers that appear in the equations of motion are sampled with deterministically chosen Gaussian quadrature weights and abscissas. In this way, the advantages of particle Monte Carlo are realized without generating statistical noise. We demonstrate this technique by performing one- and two-dimensional test problems in which gray radiation is energetically coupled to stationary material. Scattering is accomplished with a Fokker-Planck scattering operator. Free streaming, diffusion and Marshak waves are recovered in appropriate limits.     

Guaranteeing total balance in Metropolis algorithm Monte Carlo simulations

The condition of detailed balance has long been used as a proxy for the more difficult-to-prove condition of total balance, which along with ergodicity is required to guarantee convergence of a Markov Chain Monte Carlo (MCMC) simulation to the correct probability distribution. However, some simple-to-program update schemes such as the sequential and checkerboard Metropolis algorithms are known not to satisfy detailed balance for such common systems as the Ising model.     

非线性中子输运问题的蒙特卡罗模拟

针对考虑中子之间相互碰撞的非线性中子输运方程,提出一种线性化近似处理方法,导出相应的积分输运方程,利用蒙特卡罗方法求解此方程,数值实验表明算法的有效性,为研究超高能中子产生与输运问题提供了必要的模拟工具.     

The Convergence of Markov Chain Monte Carlo Methods: From the Metropolis Method to Hamiltonian Monte Carlo

From its inception in the 1950s to the modern frontiers of applied statistics, Markov chain Monte Carlo has been one of the most ubiquitous and successful methods in statistical computing. The development of the method in that time has been fueled by not only increasingly difficult problems but also novel techniques adopted from physics. Here, the history of Markov chain Monte Carlo is reviewed from its inception with the Metropolis method to the contemporary state‐of‐the‐art in Hamiltonian Monte Carlo, focusing on the evolving interplay between the statistical and physical perspectives of the method.     

A unified Monte Carlo treatment of the transport of electromagnetic energy, electrons, and phonons in absorbing and scattering media

The scalar Boltzmann transport equation (BTE) is often applicable to radiative energy transfer, electron-beam propagation, as well as thermal conduction by electrons and phonons provided that the characteristic length of the system is much larger than the wavelength of energy carriers and that certain interference phenomena and the polarization nature of carriers are ignored. It is generally difficult to solve the BTE analytically unless a series of assumptions are introduced for the particle distribution function and scattering terms. Yet, the BTE can be solved using statistical approaches such as Monte Carlo (MC) methods without simplifying the underlying physics significantly. Derivations of the MC methods are relatively straightforward and their implementation can be achieved with little effort; they are also quite powerful in accounting for complicated physical situations and geometries. MC simulations in radiative transfer, electron-beam propagation, and thermal conduction by electrons and phonons have similar simulation procedures; however, there are important differences in implementing the algorithms and scattering properties between these simulations. The objective of this review article is to present these simulation procedures in detail and to show that it is possible to adapt an existing MC computer code, for instance, in radiative transfer, to account for physics in electron-beam transport or phonon (or electronic thermal) conduction by sorting out the differences and implementing the correct corresponding steps. Several simulation results are presented and some of the difficulties associated with different applications are explained.     

BEAVRS基准模型热零功率状态的JMCT分析

使用JMCT (J Monte Carlo Transport Code)对来自MIT的全堆芯pin-by-pin精细建模的国际基准模型BEAVRS的热零功率(HZP)状态进行了模拟计算, 并与测试数据进行了对比和分析. 比较的物理量包括临界本征值、控制棒价值、反应性温度系数、轴向积分的全堆探测器测量值和不同位置四个组件轴向相对功率密度分布. HZP状态下不同控制棒位置插入和硼浓度的临界本征值计算, JMCT结果与理论值1.000 的误差小于0.2%, 控制棒价值计算结果与测量值符合. JMCT对轴向积分的探测器径向相对功率分布和四个组件的轴向归一化的探测器的计算结果与测量值进行了比较和分析, 计算结果与测量值一致, 同时清晰地展示了模型增加格架后, 轴向功率曲线在相应位置出现下凹的现象. 此外, JMCT给出了轴向积分的组件径向相对功率密度分布和轴向相对功率最大处(Z轴位置)的pin径向相对功率密度分布, 并与国际知名程序MC21结果进行了对比, 两个图像都符合得非常好. 随着计算机与并行计算的高速发展, 蒙特卡罗程序开始从传统的反应堆校验工具向反应堆设计工具转变.     

纤锌矿相GaN空穴输运特性的Monte Carlo模拟研究

用全带多粒子Monte Carlo方法模拟纤锌矿相(Wurtzite)GaN空穴输运特性的结果. 用经验赝势法计算得到能带结构数据. 模拟包含了声学声子散射，光学声子散射，极性光学声子散射，压电散射，电离杂质散射及带间散射等散射机理. 计算得到了空穴沿3个主要对称方向上的空穴平均漂移速度和平均能量与电场强度的关系曲线，室温下漂移速度呈现饱和特性. 在所研究的电场范围内，最大平均漂移速度约为6×10⁶cm s^-1，最大空穴平均能量约为0.12eV, 这些值均比电子的相应参数低很多. 还给出了空穴的扩散迁移率与杂质浓度关系的模拟结果. 关键词： 蒙特卡罗 氮化镓 输运特性 能带结构