分形理论在分子动力学模拟中的应用

本文基于分形理论提出了一个假说,认为实际流体分子的无规运动可以用分数布朗函数作为概率密度函数来描写,而其分数维数可根据分子运动的图像确定。本文以流体Ar作为对象进行了分子动力学模拟,根据分子动力学模拟的结果提取了运动的分数维数,构造了描述分子无规运动的分数布朗函数,并对所提出的假说进行了验证。

APPLICATION OF FRACTAL THEORY IN MOLECULAR DYNAMICS SIMULATION

Based on fractal theory a hypothesis is proposed by the present authors. It is asserted that the behavior of the random motion of molecules for a real fluid can be described by fractional Brownian functions, and the dimensionality of the fractional Brownian motion is determined by the configuration of the motion of particles. Fluid Ar was taken as the working substance to do the molecular dynamics simulation. Based on the simulation results the fractional dimensionality was extracted, and the corresponding fractional Brownian function acting as the probability density function of the random motion of molecules was thus constructed. A detailed demonstration is provided to verify the validity of the hypothesis.