蒙特卡罗模拟在非平衡动态系统中的应用

非平衡系统几乎存在于自然和人造系统的各个层面上,它以非零连续的流量为特征。完全非对称简单排他过程被认为是对这类系统建模和模拟的一个范例。对蒙特卡罗方法如何模拟该类系统进行了介绍。分析了通过蒙特卡罗模拟观察到的一些有趣的物理现象如自发性对称破缺、有限尺寸效应和跳跃过程。非对称的低-低密度相破缺与系统的有限尺寸效应密切相关,建议开展更细致的蒙特卡罗模拟以进一步加深对仍处于争论中的非平衡系统有限尺寸效应的认识。     

非平衡量子物态中的对称性与时间维度效应

非平衡量子关联体系是近年来受到广泛关注的一类新型量子系统,其研究对象不局限于某一特定的物理分支,而是涉及凝聚态物理、原子分子物理和量子光学、量子调控与量子计算、非平衡统计物理等诸多现代物理学的前沿领域.这些不同体系中涌现出来的非平衡量子关联现象,既融合了各自体系的不同特征,又展现出普适的一般规律.由于其新颖性和复杂性,这类系统中存在大量未知的基本物理问题和新奇的物理现象,是当前量子科学理论研究的难点和重点.同时,由于量子技术的飞速发展,理解这类复杂系统对于以量子计算和量子调控为代表的新一代量子科学技术的发展具有重要的现实意义.本文简要总结了近年来本课题组在非平衡量子多体物理方面的几个代表性工作,着重讨论了与时间相关的对称性(破缺)导致的新的非平衡量子物态,准粒子及其中的动力学普适行为.     

直接模拟蒙特卡罗方法在微通道流动模拟中的应用

直接模拟蒙特卡罗方法是一种求解稀薄气体流动换热新的数值方法。本文采用该方法对Kn数跨越速度滑移区和过渡区的三个微通道内的流动进行了数值模拟,给出了通道内速度、压力及局部阻力系数的变化曲线.为了表明通道横纵比对流动的影响,还对每个算例在不同的横纵比下进行了比较。结果表明,微通道内的流动特性不仅与Kn数有关,而且与通道的横纵比也有很大的关系。     

蒙特卡罗模拟在辉光放电鞘层离子输运研究中的应用

利用蒙特卡罗方法模拟氩气直流辉光放电鞘层内离子的运动过程.模拟基于离子与中性原子的电荷转移和弹性散射两种主要的散射过程，考虑了碰撞截面与能量相关和不相关两种情况，在弹性散射中采用了势场相互作用模型和刚性球碰撞两种模型.通过模拟得到不同气压和不同放电电压下离子入射阴极的能量分布和角度分布，并对几种模型的模拟结果进行了比较和讨论. 关键词： 辉光放电 等离子体鞘层 蒙特卡罗模拟     

光学相干层析成像系统的蒙特卡罗模拟

将光学相干层析成像系统采样臂的光纤与聚焦系统和被测样品作为一个整体来模拟光学相干层析成像信号的形成机理.通过追迹采样光束中每一光子在聚焦系统和被测样品中的随机传输轨迹,来决定该光子对光学相干层析成像信号是否有贡献及贡献大小.对样品IntralipidTM的模拟结果与实验结果表明：1）高散射系数和弱前向散射是引起光学相干层析成像信号随测量深度增加迅速减弱的主要原因;2）对于确定的聚焦系统,光纤的数值孔径有一最佳取值范围.数值孔径太小,则光学相干层析成像信号很弱;数值孔径超出这一范围继续增大,光学相干层析成像信号变化很小.3）当光纤的光轴偏离聚焦系统的光轴h距离时,光学相干层析成像信号随h的增加而减弱.     

非临界压缩光场探测的实验方案研究

压缩态光场作为一种重要的量子光源,在量子计算、量子通信、精密测量等领域有广泛的应用前景.在非临界压缩光场产生的理论预测中,阈值以上泵浦的简并光学参量振荡器(DOPO)产生横向空间分布为一阶厄米高斯模式的非临界压缩光场,具有对泵浦光功率波动鲁棒性的量子特性,因此在实验中具有重要的应用价值.然而该非临界压缩光场的横向幅角随机旋转,导致无法利用本底探针光对其压缩特性进行稳定的平衡零拍实验探测.本文提出利用DOPO同时产生的与压缩光场空间正交的明亮光场作为本底探针光的实验探测方案.理论分析表明,该方案虽然引入了真空噪声,但可以很好地抵消压缩光场空间模式随机旋转引入的探测输出动态波动,得到3 d B的稳定探测结果,且对本底探针光的相位波动具有鲁棒性.因此该探测方案对于非临界压缩光场的实验研究具有重要的实用价值.     

液态Co物性的平衡及非平衡分子动力学模拟

本文采用EAM作用势,通过平衡分子动力学(EMD)模拟的方法计算了Co熔体的自扩散系数、剪切粘度等物理性质.同时采用非平衡分子动力学(NEMD)方法计算了Co的剪切粘度.研究表明有关传输性质的计算是可与实验比较的,能够反映出液态Co典型的动力学特性.     

Fe-C合金中形变诱导动态相变的蒙特卡罗模拟

采用蒙特卡罗（MC）方法模拟了Fe-C合金在奥氏体-铁素体相变的平衡温度之上的形变诱导动态相变过程.通过建立合适的MC规则,在一个MC模型中同时实现了奥氏体-铁素体相变、铁素体-奥氏体逆相变以及奥氏体动态再结晶过程的模拟.同时,一个基于矢量变换的拓扑模型被嵌入此MC相变模型,用来跟踪由于塑性变形导致的晶粒形貌变化.在此基础上模拟分析了动态相变过程中铁素体的形成特点,讨论了由于相变、逆相变和动态再结晶交互作用所带来的影响. 关键词： 形变诱导动态相变 蒙特卡罗模型 动态再结晶 介观模拟     

非视线紫外通信大气传输特性的蒙特卡罗模拟

基于蒙特卡罗方法建立了紫外光非视线传输多次散射模型,利用单次散射近似法和实验方法验证了模型的有效性,并利用该模型完成了非视线紫外光通信大气传输特性的模拟.模拟时光波长取紫外光通信的最佳工作波段(250 nm附近),分析了不同传输距离下能见度、风、雨、雾等参量对系统能量透射比的影响.结果指出,系统能量透射比随传输距离增大而剧烈减小,在天气较差传输条件下能量衰减得更快;风力大小的变化对通信系统影响不大.较近距离通信传输时(一两百米),通信系统受天气条件的影响较小.     

再谈“PT对称的非厄米体系的能谱性质”

本文详细讨论了具有PT对称的一维量子系统虚数势对能谱的影响,补充了《大学物理》2018年第3期《PT对称的非厄米体系的能谱性质》一文在系统维度为奇数情况下的结论.     

Effect of unequal injection rates on asymmetric exclusion processes with junction

In this paper, we investigate the effect of unequal injection rates on totally asymmetric simple exclusion processes (TASEPs) with a 2-input 1-output junction and parallel update. A mean-field approach is developed to deal with the junction that connects two sub-chains and the single main chain. We obtain the stationary particle currents, density profiles and phase diagrams. Interestingly, we find that the number of stationary-state phases is changeable depending on the value of α₁ (α₁ is the injection rate on the first sub-chain). When α₁ > 1/3, there are seven stationary-state phases in the system, however when α₁< 1/3, only six stationary-state phases exist in the system. The theoretical calculations are shown to be in agreement with Monte Carlo simulations.     

Permutation blocking path integral Monte Carlo simulations of degenerate electrons at finite temperature

We analyse the simulation of strongly degenerate electrons at finite temperature using the recently introduced permutation blocking path integral Monte Carlo (PB‐PIMC) method [T. Dornheim et al., New J. Phys. 17 , 073017 (2015)]. As a representative example, we consider electrons in a harmonic confinement and carry out simulations for up to P = 2000 so‐called imaginary‐time propagators – an important convergence parameter within the PIMC formalism. This allows us to study the P‐dependence of different observables of the configuration space in the Monte Carlo simulations and of the fermion sign problem. We find a surprisingly persisting effect of the permutation blocking for large P, which is explained by comparing different length scales. Finally, we touch upon the uniform electron gas in the warm dense matter regime.     

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.     

Kinetic Monte Carlo simulations of three-dimensional self-assembled quantum dot islands

By three-dimensional kinetic Monte Carlo simulations, the effects of the temperature, the flux rate, the total coverage and the interruption time on the distribution and the number of self-assembled InAs/GaAs(001) quantum dot(QD) islands are studied, which shows that a higher temperature, a lower flux rate and a longer growth time correspond to a better island distribution. The relations between the number of islands and the temperature and the flux rate are also successfully simulated. It is observed that for the total coverage lower than 0.5 ML, the number of islands decreases with the temperature increasing and other growth parameters fixed and the number of islands increases with the flux rate increasing when the deposition is lower than 0.6 ML and the other parameters are fixed.     

Configurational entropy of adsorbed rigid rods: Theory and Monte Carlo simulations

The configurational entropy of straight rigid rods of length k (k-mers) adsorbed on square, honeycomb, and triangular lattices is studied by combining theory and Monte Carlo (MC) simulations in grand canonical and canonical ensembles. Three theoretical models to treat k-mer adsorption on two-dimensional lattices have been discussed: (i) the Flory-Huggins approximation and its modification to address linear adsorbates; (ii) the well-known Guggenheim-DiMarzio approximation; and (iii) a simple semi-empirical model obtained by combining exact one-dimensional calculations, its extension to higher dimensions and Guggenheim-DiMarzio approach. On the other hand, grand canonical and canonical MC calculations of the configurational entropy were obtained by using a thermodynamic integration technique. In the second case, the method relies upon the definition of an artificial Hamiltonian associated with the system of interest for which the entropy of a reference state can be exactly known. Thermodynamic integration is then applied to calculate the entropy in a given state of the system of interest. Comparisons between MC simulations and theoretical results were used to test the accuracy and reliability of the models studied.     

Monte Carlo simulations of luminescence processes under quasi-equilibrium (QE) conditions

Previous researchers have carried out Monte Carlo simulations of thermoluminescence (TL) phenomena by considering the allowed transitions of charge carriers between the conduction band, electron traps and recombination centers. Such simulations have 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. While such Monte Carlo simulations have been carried out for TL, there has been no such trap clustering studies for optically stimulated luminescence phenomena (OSL). This paper presents a simplified method of carrying out Monte Carlo simulations for TL and linearly modulated optically stimulated luminescence (LM-OSL) phenomena, based on the General One Trap (GOT) model, which is a special case of the one trap one recombination center model (OTOR) when quasi-equilibrium conditions (QE) hold. The simulated results show that the presence of small clusters consisting of a few traps in a solid can lead to multiple peaks in both the TL and LM-OSL signals. The effects of retrapping and degree of trap filling are simulated for such multi-peak luminescence signals, and insight is obtained into the mechanism producing these peaks. The method presented in this paper can be easily generalized for other types of luminescence solids in which the recombination probability varies with time.     

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.     

Monte Carlo simulations including energy from an entropic force

Several experimental techniques have shown that the primary response of many materials comes from a heterogeneous distribution of independently relaxing nanoscale regions; but most Monte Carlo simulations have homogeneous correlations. Resolving this discrepancy may require including the energy needed to change the configurational entropy, which is often used in theoretical treatments of thermal fluctuations, but not in computer simulations. Here the local configurational entropy is shown to give a nonlinear correction to the Metropolis algorithm that restores conservation of energy, maintains maximum entropy, and yields heterogeneous correlations. The nonlinear correction also improves agreement between Monte Carlo simulations of the Ising model and measurements of specific heat and structural correlations from the Jahn–Teller distortion in LaMnO₃.     

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.