Permeability of Fractal Porous Media by Monte Carlo Simulations

The permeability of the fractal porous media is simulated by Monte Carlo technique in this work. Based oil the fractal character of pore size distribution in porous media, the probability models for pore diameter and for permeability are derived. Taking the bi-dispersed fractal porous media as examples, the permeability calculations are performed by the present Monte Carlo method. The results show that the present simulations present a good agreement compared with the existing fractal analytical solution in the general interested porosity range. The proposed simulation method may have the potential in prediction of other transport properties (such as thermal conductivity, dispersion conductivity and electrical conductivity) in fractal porous media, both saturated and unsaturated.

Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

The chemisorption of CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface.

Development of a Cell Size Relaxed Scheme for the Direct Simulation Monte Carlo Method

The conventional direct simulation Monte Carlo (DSMC) method has a strong restriction on the cell size because simulated particles are selected randomly within the cell for collisions. Cells with size larger than the molecular mean free path are generally not allowed in correct DSMC simulations. However, the cell-size induced numerical error can be controlled if the gradients of flow properties are properly involved during collisions. In this study, a large cell DSMC scheme is proposed to relax the cell size restriction. The scheme is applied to simulate several test problems and promising results are obtained even when the cell size is greater than 10 mean free paths of gas molecules. However, it is still necessary, of course, that the cell size be small with respect to the flow field structures that must be resolved.

Improved sampling techniques for the direct simulation Monte Carlo method

The direct simulation Monte Carlo (DSMC) method is a widely used approach for flow simulations having rarefied or nonequilibrium effects. It involves heavily to sample instantaneous values from prescribed distributions using random numbers. In this note, we briefly review the sampling techniques typically employed in the DSMC method and present two techniques to speedup related sampling processes. One technique is very efficient for sampling geometric locations of new particles and the other is useful for the Larsen-Borgnakke energy distribution.

Self-assembly of diblock copolymer mixtures in confined states: A Monte Carlo study

The self-assembly of diblock copolymer mixtures (A-b-B/A-b-C or A-b-B/B-b-C mixtures) subjected to cylindrical confinement (two-dimensional confinement) was investigated using a Monte Carlo method. In this study, the boundary surfaces were configured to attract blocks A but repel blocks B and C. Relative to the structures of the individual components, the self-assembled structures of mixtures of the diblock copolymers were more complex and interesting. Under cylindrical confinement, with varying cylinder diameters and interaction energies between the boundary surfaces and the blocks, we observed a variety of interesting morphologies. Upon decreasing the cylinder's diameter, the self-assembled structures of the A(15)B(15)/A(15)C(15) mixtures changed from double-helix/cylinder structures (blocks B and C formed double helices, whereas blocks A formed the outer barrel and inner core) to stacked disk/cylinder structures (blocks B and C formed the stacked disk core, blocks A formed the outer cylindrical barrel), whereas the self-assembled structures of the A(15)B(7)/B7C15 mixtures changed from concentric cylindrical barrel structures to screw/cylinder structures (blocks C formed an inside core winding with helical stripes, whereas blocks A and B formed the outer cylindrical barrels) and then finally to the stacked disk/cylinder structures.

Monte Carlo simulation of miscibility of polymer blends with repulsive interactions: effect of chain structure

The effects of the chain structure and the intramolecular interaction energy of an A/B copolymer on the miscibility of the binary blends of the copolymer and homopolymer C have been studied by means of a Monte Carlo simulation. In the system, the interactions between segments A, B and C are more repulsive than those between themselves. In order to study the effect of the chain structure of the A/B copolymer on the miscibility, the alternating, random and block copolymers were introduced in the simulations, respectively. The simulation results show that the miscibility of the binary blends strongly depends on the intramolecular interaction energy ((ε) over bar (AB)) between segments A and B within the A/B copolymers. The higher the repulsive interaction energy, the more miscible the A/B copolymer and homopolymer C are. For the diblock copolymer/homopolymer blends, they tend to form micro phase domains. However, the phase domains become so small that the blend can be considered as a homogeneous phase for the alternating copolymer/ homopolymer blends. Furthermore, the investigation of the average end-to-end distance ((h) over bar) in different systems indicates that the copolymer chains tend to coil with the decrease Of (ε) over bar (AB) whereas the (h) over bar of the homopolymer chains depends on the chain structure of the copolymers.

Monte Carlo simulation of phase behavior of polymer blends with special interactions

Full Paper: The phase, behavior of A-B-random copolymer/C-homopolymer, blends with special interaction was studied by a. Monte, Carlo simulation in two dimensions. The interaction between I segment A and segment C was repulsive, whereas it was attractive between segment B and segment C. The simulation results showed that the blend became two large co-continuous phase domains at lower segment-B component compositions, indicating that the blend showed spinodal decomposition. With an increase of the segment-B component, the miscibility between the copolymer,and the polymer was gradually improved up to being miscible. In addition, it was found that segment B tended to move to the surface of the copolymer phase in the case of a lower component of segment B. On the other hand, if was observed that the average, end-to-end distances ((h) over bar) for both copolymer and polymer changed slowly with increasing segment-B component of the copolymer up to 40%, thereafter they increased considerably with increasing segment B component. Moreover, it was found that the (h) over bar of the copolymer was obviously shorter than that of the homopolymer for the segment-B composition, region from 0% to 80%. Finally, a, phase diagram showing I phase and - II phase regions under the condition of constant-temperature is presented.

Monte Carlo simulation of phase separation of A/B/A-B ternary mixtures

Monte Carlo simulations were used to model A/B/A-B ternary mixtures with different AB diblock copolymer volume fractions for which both the dispersed and continuous phase volume fractions were kept constant. For concentrations of the diblock copolymer below a critical value, the domain size increment of the dispersed phase decreases linearly with the copolymer concentration. This is in agreement with the predictions of Noolandi and Hong. The dependence of the domain size as a function of the copolymer volume fraction can also be fitted by the equation of Tang and Huang. Our simulations indicate, for the first time, that the micelles form before saturation of the interface occurs. This means that the formation of the micelles is not a result of the saturation of the interface.

Monte-Carlo simulation of surface crack growth rate for offshore structural steel E36-Z35

The Monte- Carlo method is used to simulate the surface fatigue crack growth rate for offshore structural steel E36-Z35, and to determine the distributions and relevance of the parameters in the Paris equation. By this method, the time and cost of fatigue crack propagation testing can be reduced. The application of the method is demonstrated by use of four sets of fatigue crack propagation data for offshore structural steel E36-Z35. A comparison of the test data with the theoretical prediction for surface crack growth rate shows the application of the simulation method to the fatigue crack propagation tests is successful.

A Generalized Soft-Sphere for Monte Carlo Simulation

A new collision model, called the generalized soft-sphere (GSS) model, is introduced. It has the same total cross section as the generalized hard-sphere model [Phys. Fluids A 5, 738 (1993)], whereas the deflection angle is calculated by the soft-sphere scattering model [Phys. Fluids A 3, 2459 (1991)]. In virtue of a two-term formula given to fit the numerical solutions of the collision integrals for the Lennard-Jones (6-12) potential and for the Stockmayer potential, the parameters involved in the GSS model are determined explicitly that may fully reproduce the transport coefficients under these potentials. Coefficients of viscosity, self-diffusion and diffusion for both polar and nonpolar molecules given by the GSS model and experiment are in excellent agreement over a wide range of temperature from low to high.

Pressure and thermal effects on elastic properties of single crystal alpha-Al2O3 from Monte-Carlo simulation

A rectangular structural unit cell of a-Al2O3 is generated from its hexagonal one. For the rectangular structural crystal with a simple interatomic potential [Matsui, Mineral Mag. 58A, 571 (1994)], the relations of lattice constants to homogeneous pressure and temperature are calculated by using Monte-Carlo method at temperature 298K and 0 GPa, respectively. Both numerical results agree with experimental ones fairly well. By comparing pair distribution function, the crystal structure of a-Al2O3 has no phase transition in the range of systematic parameters. Based on the potential model, pressure dependence of isothermal bulk moduli is predicted. Under variation of general strains, which include of external and internal strains, elastic constants of a-Al2O3 in the different homogeneous load are determined. Along with increase of pressure, axial elastic constants increase appreciably, but nonaxial elastic constants are slowly changed.

用量子Monte Carlo方法计算氢分子H_2基态(Χ~1∑_g~+)势能曲线

本文用量子MontoCarlo方法中优化试探波函数Ψ_T计算氢分子H_2基态(X~1∑_g~+)势能曲线.文中采用相当简单的波函数形式,并用固定样点优化技术优化试探波函数的参数.确定优化试探波函数后,分别用变分Monte Carlo及固定节面M0nte Carlo计算势能曲线各点能值.二种方法先后得95%和100%的相关能.因此,在量子M0nte Carlo方法中,用本文作者提出的试探波函数计算分子势能面,将会获得很好的结果.从而对分子散射和动力学的研究有重要意义.