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.     

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.     

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.     

在BEPCⅡ/BESⅢ上寻找胶子球的Monte Carlo研究

在即将建造的BEPCⅡ BESⅢ上利用MonteCarlo模拟研究了J ψ→γX→γηη′(η′→γρ0 ,ρ0 →π+ π-,η→γγ)过程.研究显示BESⅢ的良好性能和大统计量的J ψ事例样本为寻找胶子球态的一些候选者并确认其存在提供了可能.基于所研究的衰变道,为BESⅢ电磁量能器晶体BGO和CsI的选择及磁场强度的选择提供了数据.     

Thermodynamic properties of water in confined environments: a Monte Carlo study

Monte Carlo simulations of Mercedes-Benz water in a crowded environment were performed. The simulated systems are representative of both composite, porous or sintered materials and living cells with typical matrix packings. We studied the influence of overall temperature as well as the density and size of matrix particles on water density, particle distributions, hydrogen bond formation and thermodynamic quantities. Interestingly, temperature and space occupancy of matrix exhibit a similar effect on water properties following the competition between the kinetic and the potential energy of the system, whereby temperature increases the kinetic and matrix packing decreases the potential contribution. A novel thermodynamic decomposition approach was applied to gain insight into individual contributions of different types of inter-particle interactions. This decomposition proved to be useful and in good agreement with the total thermodynamic quantities especially at higher temperatures and matrix packings, where higher-order potential-energy mixing terms lose their importance.     

Overcoming artificial spatial correlations in simulations of superstructure domain growth with parallel Monte Carlo algorithms

We study the applicability of parallelized/vectorized Monte Carlo (MC) algorithms to the simulation of domain growth in two-dimensional lattice gas models undergoing an ordering process after a rapid quench below an order-disorder transition temperature. As examples we consider models with 2×1 andc(2×2) equilibrium superstructures on the square and rectangular lattices, respectively. We also study the case of phase separation (1×1 islands) on the square lattice. A generalized parallel checkerboard algorithm for Kawasaki dynamics is shown to give rise to artificial spatial correlations in all three models. However, only ifsuperstructure domains evolve do these correlations modify the kinetics by influencing the nucleation process and result in a reduced growth exponent compared to the value from the conventional heat bath algorithm with random single-site updates. In order to overcome these artificial modifications, two MC algorithms with a reduced degree of parallelism (hybrid and mask algorithms, respectively) are presented and applied. As the results indicate, these algorithms are suitable for the simulation of superstructure domain growth on parallel/vector computers.     

材料中He深度分布演化的Monte Carlo模拟研究

基于He泡生长的迁移-合并机理,用Monte Carlo方法模拟了对材料进行等温退火过程中He深度分布的演化,探讨了不同参数对这一演化的影响.研究表明:材料中He泡的初始浓度和尺寸将影响He深度分布的变化,而退火温度则对演化速率起重要作用但对最终的He深度分布影响较小;随着反应的进行,整个系统的演化是逐渐趋缓的. 关键词： He 深度分布 Monte Carlo模拟     

Dynamic percolation transition induced by phase separation: A Monte Carlo analysis

The percolation transition of geometric clusters in the three-dimensional, simple cubic, nearest neighbor Ising lattice gas model is investigated in the temperature and concentration region inside the coexistence curve. We consider quenching experiments, where the system starts from an initially completely random configuration (corresponding to equilibrium at infinite temperature), letting the system evolve at the considered temperature according to the Kawasaki spinexchange dynamics. Analyzing the distributionn _l(t) of clusters of sizel at timet, we find that after a time of the order of about 100 Monte Carlo steps per site a percolation transition occurs at a concentration distinctly lower than the percolation concentration of the initial random state. This dynamic percolation transition is analyzed with finite-size scaling methods. While at zero temperature, where the system settles down at a frozen-in cluster distribution and further phase separation stops, the critical exponents associated with this percolation transition are consistent with the universality class of random percolation, the critical behavior of the transient time-dependent percolation occurring at nonzero temperature possibly belongs to a different, new universality class.     

Monte Carlo investigation of the correlation between magnetic and chemical ordering in NiFe alloys

The Ni_xFe_1−x alloys close to the stoichiometric Ni₃Fe composition are modeled by means of Monte Carlo simulations. To describe the atomic and magnetic configurations, the Ising and Heisenberg models with nearest-neighbor interactions have been used, respectively. The pairwise interactions have been fitted to the experimentally measured Curie and Kurnakov temperatures, the Fe-Fe magnetic exchange interaction has been considered antiferromagnetic. The mutual influence of the magnetic and chemical ordering is evidenced and a good agreement with the phase diagram is obtained. Our numerical results show that the magnetic order is able to increase the Kurnakov temperature and, reciprocally, the chemical order is responsible for a rise in the Curie temperature. Also, the influence of the applied magnetic field on the chemical order is investigated and an increase of the Kurnakov temperature with the external field is observed.     

Ni-15%Mo合金熔体热物理性质的Monte Carlo模拟

采用EAM势对6×6×6的Ni-15%Mo合金熔体进行Monte Carlo模拟,通过对不同温度下获得的NVT系统的平衡态统计分析得出Ni-15%Mo合金熔体在过冷态和过热态时的热物理性质.通过构造系统生成新表面,表面张力做功使系统能量发生改变,从而得到液态表面张力的模拟结果.Ni-15%Mo合金熔体的表面张力在1500—2000 K的温度范围内,随温度的变化规律为σ=1.918-1.130×10^-3（T-T_m） N/m 关键词： Monte Carlo模拟 表面张力 比热 Ni-15%Mo合金     

Critical and compensation phenomena in a mixed-spin ternary alloy: A Monte Carlo study

By means of standard and histogram Monte Carlo simulations, we investigate the critical and compensation behaviour of a ternary mixed spin alloy of the type AB_pC_1−p on a cubic lattice. We focus on the case with the parameters corresponding to the Prussian blue analog and confront our findings with those obtained by some approximative approaches and the experiments.     

Monte Carlo simulations of jet quenching in heavy ion collisions

Jet quenching is one of the major discoveries of the heavy-ion program at Rhic. While there is a wealth of data from Rhic that will soon be supplemented with measurements at the Lhc, on the theoretical side the situation is less clear. A thorough understanding of jet quenching is, however, beneficial, as it is expected that medium-induced modifications of jets allow one to characterise properties of the QCD matter produced in heavy ion collisions. This talk aims at summarising the main ideas and concepts of the currently available Monte Carlo models for jet quenching.     

Magnetic properties for cobalt nanorings: Monte Carlo simulation

In this paper, two structure models of cobalt nanoring cells (double-nanorings and four-nanorings, named as D-rings and F-rings, respectively) have been considered. Base on Monte Carlo simulation, the magnetic properties of the D-rings and F-rings, such as hysteresis loops, spin configuration, coercivity, etc., have been studied. The simulated results indicate that both D-rings and F-rings with different inner radius (r) and separation of ring centers (d) display interesting magnetization behavior and spin configurations (onion-, vortex- and crescent shape vortex-type states) in magnetization process. Moreover, it is found that the overlap between the nearest single nanorings connect can result in the deviation of the vortex-type states in the connected regions. Therefore, the appropriate d should be well considered in the design of nanoring device. The simulated results can be explained by the competition between exchange energy and dipolar energy in Co nanorings system. Furthermore, it is found that the simulated temperature dependence of the coercivity for the D-rings with different d can be well described by H_c=H₀ exp[−(T/T₀)^p].     

二元合金表面偏析的Monte Carlo方法模拟

详细介绍了二元合金表面偏析的Monte Carlo模拟方法,并应用改进的分析型嵌入原子模型结合Monte Carlo方法模拟研究了Pd-Au合金表面成分及其剖面成分分布,发现Au在表面偏析,并同已有实验结果进行了比较.     

Equation of Motion in Hybrid Monte Carlo

The equation of motion and molecular dynamics for simulating lattice field theory using the Hybrid Monte Carlo (HMC) algorithm are described. Some techniques for improving the HMC efficiency are discussed.     

R32热力学性质的蒙特卡罗模拟

建立在统计热力学和分子力学理论基础上的分子模拟方法逐渐运用于计算制冷剂的热力学性质。文中首先在NVT系综条件下,采用吉布斯蒙特卡罗模拟方法(GEMC),模拟了R32的气液相平衡的密度、饱和蒸汽压及蒸发焓;其次在NPT系综条件下,采用蒙特卡罗模拟方法(MC),模拟了R32在4MPa条件下的过冷液态密度。模拟结果同美国国家标准研究所(NIST)的Refprop 8.0相比,有很好的一致性。结果表明,运用该方法预测单一制冷剂的热力学性质是可行的。     

低能电子在固体表面背散射系数的直接Monte Carlo方法模拟

应用单次碰撞的直接Monte Carlo方法计算能量范围从100 eV~10 keV的电子在固体Al,Si,Au表面的背散射系数,其中低能电子在固体中的弹性散射和非弹性散射截面分别应用Mott散射截面和Born近似下的广义振子强度计算模型得到.通过与压缩历史Monte Carlo方法的模拟计算结果及实验值的比较,结果表明,对于100 eV~10 keV范围的低能区电子,采用直接方法计算得到的电子背散射系数与实验值符合较好,直接方法比压缩历史方法更适合于能量在10 keV以下的电子输运计算.     

Advanced multicanonical Monte Carlo methods for efficient simulations of nucleation processes of polymers

The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible, elastic polymers depend on the precise chain length. Performing multicanonical Monte Carlo simulations, we faced several computational challenges in connection with liquid–solid and solid–solid transitions. For this reason, we developed novel methods and update strategies to overcome the arising problems. We introduce novel Monte Carlo moves and two extensions to the multicanonical method.     

基于蒙特卡洛和器件仿真的单粒子翻转计算方法

文章提出了一种基于蒙特卡洛和器件仿真的存储器单粒子翻转截面获取方法,可以准确计算存储器单粒子效应,并定位单粒子翻转的灵敏区域.基于该方法,计算了国产静态存储器和现场可编程门阵列(FPGA)存储区的单粒子效应的截面数据,仿真结果和重离子单粒子效应试验结果符合较好.仿真计算揭示了器件单粒子翻转敏感程度与器件n,p截止管区域面积相关的物理机理,并获得了不同线性能量转移(LET)值下单粒子翻转灵敏区域分布.采用蒙特卡洛方法计算了具有相同LET、不同能量的离子径迹分布,结果显示高能离子的电离径迹半径远大于低能离子,而低能离子径迹中心的能量密度却要高约两到三个数量级.随着器件特征尺寸的减小,这种差别的影响将会越来越明显,阈值LET和饱和截面将不能完全描述器件单粒子效应结果.     

Monte Carlo study of self-avoiding surfaces

Two models of self-avoiding surfaces on the cubic lattice are studied by Monte Carlo simulations. Both the first model with fluctuating boundary and the second one with a fixed boundary are found to belong to the universality class of branched polymers. The algorithms as well as the methods used to extract the critical exponents are described in detail. The results are compared to other recent estimates in the literature.