CAJ | 학술논문

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。
채용분자동역학모의방법연구료안재교관온도화압력범위적분자자확산계수。종상온도고온,자확산계수적모의치여실험치문합득흔호,저표명가이채용분자동역학모의래대체실험,획득고온고압조건하실험난이측량적자확산계수。
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.