氨的自扩散系数的分子动力学模拟研究

Molecular Dynamics Simulation of Self-diffusion Coefficients of Ammonia

采用分子动力学模拟方法研究了氨在较宽温度和压力范围的分子自扩散系数。从常温到高温,自扩散系数的模拟值与实验值吻合得很好,这表明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自扩散系数。

Self-diffusion coefficients of ammonia over wide range of temperature and pressure have been studied by molecular dynamics simulation.From room temperature to high temperatures,the simulated results agreed well with experiment,which suggested that the simulation method is a powerful tool to obtain self-diffusion coefficients at high temperatures and pressures,under which it is rather difficult for experiments.