Theoretical simulation of chromatographic separation based on random diffusion in the restricted space  

作　　者：Jianwei Zhao Yinlu Sun Yajun Gao 

机构地区：[1]College of Materials and Textile Engineering,Jiaxing University,Jiaxing 314001,China [2]College of Chemistry,Liaoning University,Shenyang 110036,China [3]State Key Laboratory of Analytical Chemistry for Life Science [4]School of Chemistry and Chemical Engineering,Nanjing University,Nanjing 210023,China

出　　处：《Science China Chemistry》2016年第7期824-829,共6页中国科学（化学英文版）

基　　金：supported by the National Natural Science Foundation of China (21273113)

摘　　要：The diffusion behavior of particles in the chromatography is a fundamental issue of chromatographic dynamics. The understanding of the diffusion behaviors is particularly critical to optimize the operation conditions, improve the chromatographic performance and design a new separation device. Many of the present simulations focus on chromatographic thermodynamics, and very few aim at the overall diffusion and separation process. In order to dynamically trace the trajectory of the diffusing particles and to perform simulations of the whole chromatographic process, we have developed a model based on the framework of random walk in the restricted space and performed the simulation of a single particle diffusion in the gas chromatography. The simulation parameters were determined by comparing with the experimental data. The elution profiles of n-alkanes under different flow rates were accurately simulated with the method. The results show that the relative difference between the measures and the simulations are less than 2% and 10% for the retention time and the peak width, respectively. The simulation method shows great significance for the optimization of separation conditions and the development of novel technologies of chromatographic separation.The diffusion behavior of particles in the chromatography is a fundamental issue of chromatographic dynamics. The under- standing of the diffusion behaviors is particularly critical to optimize the operation conditions, improve the chromatographic performance and design a new separation device. Many of the present simulations focus on chromatographic thermodynamics, and very few aim at the overall diffusion and separation process. In order to dynamically trace the trajectory of the diffusing particles and to perform simulations of the whole chromatographic process, we have developed a model based on the frame- work of random walk in the restricted space and performed the simulation of a single particle diffusion in the gas chromatog- raphy. The simulation parameters were determined by comparing with the experimental data. The elution profiles of n-alkanes under different flow rates were accurately simulated with the method. The results show that the relative difference between the measures and the simulations are less than 2% and 10% for the retention time and the peak width, respectively. The simulation method shows great significance for the optimization of separation conditions and the development of novel technologies of chromatographic separation.

关 键 词：random walk restricted space gas chromatography DIFFUSION retention time peak width 

分 类 号：O652.63[理学—分析化学]