Thermodynamic properties of a hard-core Lennard-Jones fluid from computer simulation and the coupling parameter series expansion

ABSTRACT

The thermodynamic properties of a fluid with an interaction potential consisting in a hard-sphere core plus a Lennard-Jones tail have been obtained by Monte Carlo (MC) NVT simulation as a function of the density along several isotherms. In addition, the liquid–vapour coexistence has been determined by means of histogram-reweighting MC. These data have been used to analyse the performance of perturbation theory. To this end, the first three perturbation terms of the inverse temperature expansion of the Helmholtz free energy have been obtained by means of MC NVT simulations to test the convergence of the perturbation series and to compare with the predictions of the coupling parameter series expansion. Then, the predictions of the latter theory for the thermodynamic properties have been compared with the simulations, revealing the overall excellent performance of this perturbation theory for this model fluid, except in the vicinity of the critical point.     

Equilibrium theory of two-dimensional simple liquids

Using the Wigner-Kirkwood expansion and bare Lennard-Jones (LJ) (12-6) potential, an effectiveLJ potential is derived, which includes the quantum effects through the expressions of the effective diameter∂(T, λ) and well-depth (T, λ). We use theWCA perturbation theory to calculate the free energy and pressure for theLJ and effectiveLJ potentials. Simple analytic expressions are given for the reference system and the first order correction calculated. The results are quite good at high density. The quantum effects on the free energy and pressure are also discussed.     

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].     

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。     

不对称钴纳米环磁特性及涡旋态控制的蒙特卡罗模拟

利用Monte Carlo模拟方法研究不同外加磁场方向对不对称钴纳米环磁特性的影响.主要研究磁化反转过程中畴壁运动可控制机制、磁滞回线及涡旋态的形成.模拟结果表明:①不同的外加磁场方向对不对称钴纳米环在磁化反转过程中畴壁的运动和涡旋态的形成及稳定性有较大的影响;②可利用畴壁能的变化及外加磁场的方向控制纳米环畴壁的运动;③磁化反转过程中涡旋态的形成及稳定性存在明显的尺寸效应.     

新型二次电子倍增阴极的蒙特卡罗模拟研究

提出了一种新型二次电子倍增阴极强流二极管,并对其进行了动力学理论简化模型和蒙特卡罗数值模拟的对比验证研究。首先,基于设计结构原型,根据二次电子发射特性进行合理简化,建立了动力学模型,获得了电子速度、位移以及渡越时间的解析结果,并结合Vaughan的二次电子产额模型,确定了该新型二次电子倍增阴极强流二极管的理论工作区间;其次,理论分析了施加径向电场的重要意义,并给出了二次电子运动特征参数(最大位移、渡越时间、碰撞能量等)的理论预估结果;最后,对该新型二次电子倍增阴极强流二极管进行了蒙特卡罗模拟研究,获得了电子的运动轨迹、碰撞能量以及二次电子倍增工作区间等物理图像,并将蒙特卡罗数值模拟结果与理论结果进行了比对,两者吻合程度较好,对可能的误差来源进行了分析讨论。理论和模拟结果表明：新型二次电子倍增阴极强流二极管概念可行,工作区间内通过调整施加电场与磁场幅值,可有效达到电子运动状态可控的目标。另外,理论粗估了二次电子倍增饱和条件下的阴极发射电流密度,结果表明：发射电流密度可达kA/cm²水平,具备强流发射特性;增加外加径向场强幅值可有效提升发射电流密度。最后,对该新型二次电子倍增阴极设计步骤和依据进行了讨论。     

静态随机存储器单粒子翻转的Monte Carlo模拟

利用蒙特卡罗(Monte Carlo)方法，对10—20MeV 中子在静态随机存储器(SRAM)中引起的单粒子翻转进行了模拟，着重对中子在SRAM 灵敏区引起的电离能量沉积进行了计算，并对中子引起单粒子翻转过程相关物理量进行了计算.这些计算模拟结果为了解10—20MeV 中子引起SRAM 单粒子翻转过程提供了详细的统计信息，为SRAM 的抗辐射加固提供相关参考信息. 关键词： SRAM单粒子翻转 Monte Carlo 模拟 能量沉积     

Thermodynamic properties of ternary alloys from Monte Carlo simulations

Methods are presented for obtaining both the integral and partial molar energies, entropies and free energies of the components in rigid ternary substitutional alloy systems from the one Monte Carlo simulation. Tests of the methods for some model systems are presented and discussed.     

Monte Carlo simulation of ramified aggregates onhetero-substrates

We have studied the aggregation of particles on a hetero-substrate consisting of two different substrates A and B with finite surface barriers E_AB and E_BA between the AB and BA boundaries, respectively. With the diffusion energy limited aggregation (DELA) model, we find that the number of clusters and the mean radius of gyration of the clusters are dependent on the surface barriers E_AB and E_BA. For the case with a constant of E_BA, a series of minima are summarized as E_AB= (E₀- k_BAE_BA)/ k_AB with k_AB and k_BA being two integers, for main minima (k_BA=k_AB- 1) and two local minima (k_BA=k_AB and k_BA=k_AB + 1) between two neighbouring main minima.     

Monte Carlo simulation of the enantioseparation process

By means of Monte Carlo simulation, a study of enantioseparation by capillary electrophoresis has been carried out. A simplified system consisting of two enantiomers S (R) and a selector chiral C, which reacts with the enantiomers to form complexes RC (SC), has been considered. The dependence of Δμ$\Delta \mu$ (enantioseparation) with the concentration of chiral selector and with temperature have been analyzed by simulation. The effect of the binding constant and the charge of the complexes are also analyzed. The results are qualitatively satisfactory, despite the simplicity of the model.     

MacPherson-Srolovitz晶粒长大速率方程的仿真验证

2007年MacPherson和Srolovitz联合推导出一个三维个体晶粒长大的准确速率方程,但并未给出实验或计算机仿真的验证.采用Potts模型Monte Carlo方法对该速率方程进行了大尺度仿真验证.结果表明,仿真数据与MacPherson-Srolovitz速率方程符合很好,从而初步证实了该速率方程,即三维晶粒长大速率是晶粒棱长和晶粒平均宽度的函数. 关键词： 三维晶粒长大 速率方程 Monte Carlo仿真     

A generalized optimization of Monte Carlo particle transport schemes

Formulations and algorithms for optimizing biased random walk problems in radiation transport are described. A matrix-integral equation is constructed by coupling the second moment and its derivative with respect to the biasing parameter. The optimization is based on estimation of the second moment around the score and the Monte Carlo perturbation algorithm to treat the variation in the biasing parameter.     

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.     

Effect of ionic size on the structure of spherical double layers: a Monte Carlo simulation and density functional theory study

The effect of ionic size on the diffuse layer characteristics of a spherical double layer is studied using Monte Carlo simulation and density functional theory within the restricted primitive model. The macroion is modelled as an impenetrable charged hard sphere carrying a uniform surface charge density, surrounded by the small ions represented as charged hard spheres and the solvent is taken as a dielectric continuum. The density functional theory uses a partially perturbative scheme, where the hard sphere contribution to the one particle correlation function is evaluated using weighted density approximation and the ionic interactions are calculated using a second-order functional Taylor expansion with respect to a bulk electrolyte. The Monte Carlo simulations have been performed in the canonical ensemble. The detailed comparison is made in terms of zeta potentials for a wide range of physical conditions including different ionic diameters. The zeta potentials show a maximum or a minimum with respect to the polyion surface charge density for a divalent counterion. The ionic distribution profiles show considerable variations with the concentration of the electrolyte, the valency of the ions constituting the electrolyte, and the ionic size. This model study shows clear manipulations of ionic size and charge correlations in dictating the overall structure of the diffuse layer.     

Thermodynamic properties of a two-dimensional square-well fluid

Analytic expressions for the thermodynamic properties of a classical two-dimensional square-well fluid and the first quantum correction to them are derived using the Barker-Henderson perturbation theory. Numerical results are reported. It is found that the quantum effect, which increases with increase of density, is largely determined by the hard-core and the attractive tail has a minor effect at high density.     

非均一相互作用能对超薄膜生长影响的Monte Carlo模拟研究

利用Monte Carlo (MC)模拟技术研究了非均一的吸附原子与基底相互作用能在一定的生长条件下对超薄膜生长过程的影响.非均一相互作用能是由基底表面原子在垂直和水平方向上实际位置与理想晶格原子位置的偏差所造成.本文用高斯分布来表示这种非均一相互作用能.模拟结果表明:非均一相互作用能对超薄膜的生长过程及薄膜的形貌有显著的影响.这种影响同时受到生长条件的限制,在中等温度时相互作用能的非均一性对岛的个数、平均大小的影响最显著;温度的增加在一定程度上可抵御相互作用能的非均一性对薄膜生长的影响. 关键词： 薄膜生长 Monte Carlo 模拟 相互作用能     

应用Monte Carlo方法模拟爆轰产物状态方程的研究进展

 应用Monte Carlo方法模拟爆轰产物状态方程,区别于建立在球形分布分子势基础上的传统爆轰产物状态方程计算方法,从原子水平上直接模拟实际炸药的爆轰产物状态方程,克服了传统方法中混合产物状态方程不精确的缺点。综述了该方法的历史背景及发展现状。对模拟中宏观量的描述、统计平均的计算、势函数的选取及边界条件进行了详尽描述。     

Monte Carlo simulation of hydrogen adsorption on Ni surfaces

In the present paper the adsorption kinetics of the hydrogen molecule on the (111) and (100) surfaces have been studied with the model proposed by Panczyk and the grand canonical Monte Carlo simulation method. The equilibrium adsorption isotherms are calculated at five different temperatures ranging from 314 K to 376 K and compared with the experimental equilibrium adsorption isotherms. The effects of temperature and pressure on coverage are also analyzed.      

Monte Carlo simulation of magnetic nanostructured thin films

Using Monte Carlo simulation, we have compared the magnetic properties between nanostructured thin films and two-dimensional crystalline solids. The dependence of nanostructured properties on the interaction between particles that constitute the nanostructured thin films is also studied. The result shows that the parameters in the interaction potential have an important effect on the properties of nanostructured thin films at the transition temperatures.     

Monte Carlo simulation of exposure factor

In this paper, we simulate the exposure factor by a simple model of a free-air ionization chamber with the Monte Carlo programme Geant4. Special emphasis is placed on the discussion of the exposure factor related to parameters of the chamber model. The reason for the variation in exposure factor with incident ray energy is also analysed in terms of reaction cross section for different types of reactions. The obtained results indicate that our simulation is accurate in the calculation of the exposure factor and can serve as a reference in designing air ionization chambers.