气相色谱过程的蒙特卡罗模拟

Simulation of Gas Chromatographic Processes by Monte Carlo Method

用蒙特卡罗方法模拟了易挥发化合物的气相色谱微观动力学行为,描述了化合物随气流在固体色谱柱表面的迁移以及吸附-解吸等过程。按气相色谱微观动力学模型编译的计算机程序模拟了超重元素化合物在等温色谱及热色谱的动力学过程,并根据不同实验条件进行了大量计算。计算结果与实验数据较为吻合。讨论了超重元素的半衰期、吸附态的周期、载气流量以及化合物的质量密度等对实验结果的影响及该理论模型的优点和待改进的地方。

Based on Monte Carlo method the microscopic gas-phase adsorption chromatographic behaviors of volatile chemical compounds were simulated, and the migration process of those compounds followed by the carrier gases along the chromatographic surface and the process of adsorption-desorption were also described. The programs have been compiled to simulate the processes of thermochromatography and isothermal chromatography with different experimen- tal conditions and properties. The calculated results agree well with the actual facts and experi- ment results. The influence of the half-lives of superheavy elements, the flow rate of carrier gas and other factors on the experimental results were discussed. Some advantages and disadvantages of the model based on Monte Carlo method were also stated in this paper.