Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (12): 2797-2802.doi: 10.3866/PKU.WHXB201209141

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Theoretical Simulation on the Chromatographic System Based on the Random Diffusion of the Separating Particles

GUO Yan1, FU Ying-Qiang2, SUN Yin-Lu2, CHEN Tian-Nan2, ZHAO Jian-Wei2   

  1. 1 Key laboratory of Atmospheric Environment Monitoring and Pollution Control of Jiangsu Province, School of Environmental Science and Engineering, Nanjing University of Information Science & Technology, Nanjing 210044, P. R. China;
    2 State Key laboratory of Analytical Chemistry for Life Science, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China
  • Received:2012-07-16 Revised:2012-09-12 Published:2012-11-14
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (51071084, 21273113, 21205062), Natural Science Foundation for Colleges and Universities in Jiangsu Province, China (10KJBI50010), and State Key Laboratory of Analytical Chemistry for Life Science, Nanjing University, China (KLACLS1009).

Abstract:

In order to dynamically track the trajectory of diffusing molecules in a chromatography system, and to thoroughly understand its influence on chromatographic dynamics, we have developed software based on the framework of random walks in a confined space, with which the diffusion processes have been simulated. The influence of the filling rates, the form of the stationary phase, and the column length of a packed column on the chromatographic dynamics have been discussed based on these simulation results. It was concluded that shorter column lengths and larger filling rates result in a higher column efficiency. The particles to be separated normally show basic diffusion characteristics in the confined space. However, their flow behavior will increase with increasing external pressure. The simulation results indicate that the influence of the filling rate of the stationary phase and the column length on chromatographic dynamic behavior is similar to those seen in experiment, whereas the form of the stationary phase only has a slight effect because of the same close-packed barrier arrangement. This simulation method we proposed has some significance for the development of high-performance chromatography and novel separation technologies.

Key words: Random walks, Chromatography, Simulation, Molecular diffusion, Stationary phase, Column length

MSC2000: 

  • O643