Molecular simulation and theory of a liquid crystalline disclination core

Molecular simulations of a nematic liquid crystal confined in cylinder geometry with homeotropic anchoring have been carried out. The core structure of a disclination line defect of strength +1 has been examined, and comparison made with various theoretical treatments, which are presented in a unified way. It is found that excellent fits to the cylindrically symmetrized order tensor profiles may be obtained with appropriate parameter choices; notwithstanding this, on the time scales of the simulation, the cylindrical symmetry of the core is broken and two defects of strength +1 / 2 may be resolved.     

Structure of polymer solutions at interfaces: a Monte Carlo simulation study

The canonical ensemble Monte Carlo method is applied to study the structure of polymer solutions confined between surfaces. The polymer molecules are modeled as fused-sphere freely rotating chains with fixed bond length and bond angles and the solvent as hard spheres. The simulation results for the configurational and conformational properties of the chains are presented with varying interfacial distances, chain concentrations, and chain lengths. The chains are depleted at the wall at lower density, which, however, becomes less at higher density. With an increase in the interfacial distance, the enhancement/depletion of the chains at the wall becomes more marked. At all interfacial distances and chain lengths, increasing the concentration of the solvent makes the oscillation in the density profile of the chains more pronounced. Conformational properties provide important indications regarding the behaviour of chains as they approach surfaces.     

Continuum Monte Carlo simulation of phase transitions in rod-like molecules at surfaces

Summary Stiff rod-like chain molecules with harmonic bond length potentials and trigonometric bond angle potentials are used to model Langmuir monolayers at high densities. One end of the rod-like molecules is strongly bound to a flat two-dimensional substrate which represents the air-water interface. A ground-state analysis is performed which suggests phase transitions between phases with and without collective uniform tilt. Large-scale off-lattice Monte Carlo simulations over a wide temperature range show in addition to the tilting transition the presence of a strongly constrained melting transition at high temperatures. The latter transition appears to be related to two-dimensional melting of the head group lattice. These findings show that the model contains both, two- and three-dimensional ergodicity breaking solidification transitions. We discuss our findings with respect to experiment. Paper presented at the I International Conference on Scaling Concepts and Complex Fluids, Copanello, Italy, July 4–8, 1994.     

Dendrimer-magnetic nanostructure: a Monte Carlo simulation

In this paper, the magnetic properties of ternary mixed spins (σ,S,q) Ising model on a dendrimer nanostructure are studied using Monte Carlo simulations. The ground state phase diagrams of dendrimer nanostructure with ternary mixed spins σ = 1/2, S = 1 and q = 3/2 Ising model are found. The variation of the thermal total and partial magnetizations with the different exchange interactions, the external magnetic fields and the crystal fields have been also studied. The reduced critical temperatures have been deduced. The magnetic hysteresis cycles have been discussed. In particular, the corresponding magnetic coercive filed values have been deduced. The multiples hysteresis cycles are found. The dendrimer nanostructure has several applications in the medicine.     

Monte Carlo simulation of mictomagnets

Monte Carlo simulations of a binary alloy with impurity concentrations between 20 and 45 at.% have been carried out. The proportion of large clusters relative to that of small clusters increases with the number of MC diffusion steps as well as impurity concentration. Magnetic susceptibility peaks become more prominent and occur at higher temperatures with increasing impurity concentration. The different peaks in the susceptibility and specific heat curves seem to correspond to different sized clusters. A freezing model would explain the observed behaviour with the large clusters freezing first and the small clusters contributing to susceptibility (specific heat) peaks at lower temperatures.Contribution No. 153 from the Solid State and Structural Chemistry Unit     

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。     

Monte Carlo simulation of a random-field Ising antiferromagnet

Phase transitions in the three-dimensional diluted Ising antiferromagnet in an applied magnetic field are analyzed numerically. It is found that random magnetic field in a system with spin concentration below a certain threshold induces a crossover from second-order phase transition to first-order transition to a new phase characterized by a spin-glass ground state and metastable energy states at finite temperatures.     

Density-of-states Monte Carlo simulation of a binary glass

A newly proposed Monte Carlo formalism has been used to simulate a glass-forming liquid above and below the glass transition temperature. The heat capacity exhibits a sharp peak at a temperature lower than that reported from extensive molecular dynamics simulations. Its height is larger than that reported earlier. At temperatures below mode coupling, the average inherent-structure energy of the configurations generated in this work is significantly lower than that reported in the literature. The entropy of the supercooled liquid is calculated directly from our simulations and that of a disordered solid is calculated by a normal-mode analysis. We find that at low temperatures these two entropy curves become essentially parallel. They do not intersect each other, raising questions about the existence of a Kauzmann temperature in this glass-forming mixture.     

Efficient kinetic Monte Carlo simulation

This paper concerns kinetic Monte Carlo (KMC) algorithms that have a single-event execution time independent of the system size. Two methods are presented—one that combines the use of inverted-list data structures with rejection Monte Carlo and a second that combines inverted lists with the Marsaglia–Norman–Cannon algorithm. The resulting algorithms apply to models with rates that are determined by the local environment but are otherwise arbitrary, time-dependent and spatially heterogeneous. While especially useful for crystal growth simulation, the algorithms are presented from the point of view that KMC is the numerical task of simulating a single realization of a Markov process, allowing application to a broad range of areas where heterogeneous random walks are the dominate simulation cost.     

Monte Carlo simulation of a three-dimensional spin glass

Similarly to two dimensions, the Edwards-Anderson model of (Ising) spins with a Gaussian nearest-neighbor exchange-force distribution gives near $\text{T}{}_{\mathrm{<mtext>c</mtext>}}\text{≈1.5}\text{ΔJ}\text{k}{}_{\mathrm{<mtext>B</mtext>}}$ a cusp in the susceptibility, a peak in the specific heat, and a continuous vanishing of the “order parameter”.     

Monte Carlo calculations of atoms and molecules

The variational and Green's function Monte Carlo (GFMC) methods can treat many interesting atomic and molecular problems. These methods can give chemical accuracy for up to 10 or so electrons. The various implementations of the GFMC method, including the domain Green's function method and the short-time approximation, are discussed. Results are presented for several representative atoms and molecules.     

Rheology of nematic solutions of rodlike chains: Comparison of theory and experiment

The rheological properties of nematic solutions of rodlike polymers are discussed, giving comparisons between theoretical results and certain experiments. Most of the theoretical treatments are based on application of the Leslie-Ericksen constitutive equation. The experimental data considered include distortion in a magnetic field and flow in shearing deformation over a range of shear rate, including rheo-optical observations. In general, it appears that the available theory does not describe a number of the features observed.     

Monte Carlo simulation of nanometric cutting

Nanometric cutting of single-crystal materials at conventional cutting speeds (5?m?s^?1) is simulated for the first time using a new Monte Carlo method that is applicable to systems that are neither canonical nor microcanonical. This is accomplished by defining a local temperature in the cutting zone using the thermal analysis developed by Komanduri and Hou for conventional machining. Extension of this method to the nanometric regime permits an accurate estimate of the local temperature in cutting. This temperature is then employed in the Boltzmann probability distribution function that is used to determine the acceptance–rejection of Monte Carlo moves in the simulation. Since cutting speed is closely related to cutting temperature, the cutting speed enters the calculation via the thermal analysis equations. The method is applied to nanometric cutting of single-crystal aluminium with the crystal oriented in the (001) plane and cut in the [100] direction. Three positive rake cutting tools, namely 10°, 30° and 45°, are employed to investigate the effect of the rake angle on the forces, the specific energy and the nature of the chip formation. The method is evaluated by direct comparison with corresponding molecular dynamics simulations conducted under the same conditions.     

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.     

Monte Carlo simulation of liquid neopentane

Monte Carlo simulations are reported for liquid neopentane at 25°C and 0·592 g cm^-3 using three different potential models. These results are compared with X-ray diffraction data and simulations for other tetrahedral molecules.     

A Monte Carlo simulation of coagulation

A Monte Carlo simulation technique is described for the study of the coagulation of suspended particles. The method is computationally efficient since the particle trajectories are not used to determine coagulations. Instead, pairs of particles are assigned probabilities to coagulate and the evolution is computed as a stochastic Markov game. We also describe a simple analytic method to obtain the stationary distribution of sizes for the various mechanisms of relative particle motion. It is demonstrated that the simulation yields the correct stationary size distribution independent of initial condition.     

Monte Carlo simulation of aorta autofluorescence

Results of numerical simulation of autofluorescence of the aorta by the method of Monte Carlo are reported. Two states of the aorta, normal and with atherosclerotic lesions, are studied. A model of the studied tissue is developed on the basis of information about optical, morphological, and physico-chemical properties. It is shown that the data obtained by numerical Monte Carlo simulation are in good agreement with experimental results indicating adequacy of the developed model of the aorta autofluorescence.