物理化学学报 >> 2012, Vol. 28 >> Issue (12): 2797-2802.doi: 10.3866/PKU.WHXB201209141

理论与计算化学 上一篇    下一篇

基于分离粒子随机扩散理论的色谱模拟

郭彦1, 傅应强2, 孙寅璐2, 陈天南2, 赵健伟2   

  1. 1 南京信息工程大学环境科学与工程学院, 江苏省大气环境监测与污染控制高技术研究重点实验室, 南京 210044;
    2 南京大学化学化工学院, 生命分析化学国家重点实验室, 南京 210093
  • 收稿日期:2012-07-16 修回日期:2012-09-12 发布日期:2012-11-14
  • 通讯作者: 赵健伟 E-mail:zhaojw@nju.edu.cn
  • 基金资助:

    国家自然科学基金(51071084, 21273113, 21205062);江苏省高校自然科学基金(10KJB150010);南京大学生命分析化学国家重点实验室开放基金(KLACLS1009)资助项目

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).

摘要:

为了对扩散分子的轨迹实施动态追踪与模拟, 深入理解分子扩散对色谱动力学的影响, 本文利用微尺度受限空间随机行走的模拟方法对色谱填充柱中的分子扩散过程进行了模拟. 重点考察了固定相的填充率、固定相的形状和柱长对色谱动力学行为的影响. 模拟结果表明短柱和大填充率具有较高的柱效; 在相同的密堆排列下, 固定相形状对分子扩散过程影响微弱; 待分离粒子的运动表现出微尺度空间限域的扩散特征, 但粒子的流动行为会随外部压力的增大而增加. 本论文提出的模拟方法对于发展高效能色谱, 开发新型分离技术等具有参考意义.

关键词: 随机行走, 色谱, 模拟, 分子扩散, 固定相, 柱长

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