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

作　　者：冯华杰[1] 李东凯[1] 孙振范[1] 雷炳新[1] 李高楠[1] 

机构地区：[1]海南师范大学化学与化工学院,海南海口571158

出　　处：《广东化工》2013年第14期7-8,共2页Guangdong Chemical Industry

基　　金：海南省自然科学基金项目(212014);海南师范大学博士教授科研启动基金(00203020218)

摘　　要：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.

关 键 词：甲醇 高压 自扩散系数 分子动力学模拟 

分 类 号：TQ[化学工程]