甲烷的自扩散系数的分子动力学模拟研究

Molecular Dynamics Simulation of Self-diffusion Coefficients of Methane

运用分子动力学模拟方法研究了甲烷在较宽温度和压力范围的分子自扩散系数。结果表明,甲烷自扩散系数的模拟值与文献实验值吻合得较好。因此,可以采用分子动力学模拟来代替实验,获得高温高压条件下实验难以测量的甲烷自扩散系数。

Self-diffusion coefficients of methane over wide range of temperature and pressure have been studied by molecular dynamics simulation. The simulated results agree well with experimental results. Therefore, the molecular dynamics simulation can be used to obtain the self-diffusion coefficients of methane at high temperatures and pressures, under which it is rather difficult for experiments.