计算纳米结构两相介质有效扩散系数的晶格蒙特卡罗方法

2017 IEEE 7th International Conference Nanomaterials: Application & Properties (NAP) Pub Date : 2017-09-01 DOI:10.1109/NAP.2017.8190401

Yu. O. Lyashenko, V. V. Morozovich, O. Liashenko

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引用次数: 1

摘要

采用点阵蒙特卡罗方法计算了不同形貌的两相区在纳米结构三维体系中的有效扩散。计算结果允许建立和比较纳米结构两相体系中有效扩散系数与相体积分数的依赖关系。对不同形态的两相区进行了并行、顺序和组合相耦合的计算。将确定非均匀两相介质有效扩散参数的现象学并联和串行连接模型与蒙特卡罗点阵法进行了比较。

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The lattice Monte Carlo method for calculating the effective diffusivities in the nanostructured two-phase media

The Lattice Monte Carlo method was used to calculate the effective diffusion in nanostructured 3D systems, comprising two-phase zones with different morphology. The results of the calculations allowed to establish and compare the dependences of effective diffusion coefficients in nanostructured two-phase systems on the volume fraction of phases. Calculations are made in the case of parallel, sequential and combined methods of phase coupling in two-phase zones of different morphology. The phenomenological parallel and serial connection models for the determination of the effective diffusion parameters of the inhomogeneous two-phase media are compared with the Monte Carlo Lattice method.

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2017 IEEE 7th International Conference Nanomaterials: Application & Properties (NAP)

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