甲醇的自扩散系数的分子动力学模拟研究

Molecular Dynamics Simulation of Self-diffusion Coefficients of Methanol

分别采用柔性和刚性分子模型,运用分子动力学模拟方法研究了甲醇在较宽温度和压力范围的分子自扩散系数。结果表明,采用刚性分子模型得到的自扩散系数模拟值与文献实验值吻合得很好,远远优于采用柔性分子模型得到的结果。因此,可以采用刚性模型的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醇自扩散系数。

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