不对称势垒体系中分子分离的随机行走模拟

doi:10.7503/cjcu20131041

高等学校化学学报 ›› 2014, Vol. 35 ›› Issue (4): 818.doi: 10.7503/cjcu20131041

不对称势垒体系中分子分离的随机行走模拟

高昀荞, 陈莉莉, 傅应强, 赵健伟()

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 210008

收稿日期:2013-10-28 出版日期:2014-04-10 发布日期:2014-03-05
作者简介:联系人简介: 赵健伟, 男, 博士, 教授, 博士生导师, 主要从事物理化学研究. E-mail: zhaojw@nju.edu.cn
基金资助:
国家自然科学基金(批准号: 21121091, 51071084, 21273113)、国家科技支撑计划项目(批准号: 2012BAF03B05)和南京工业大学材料化学工程国家重点实验室开放课题基金(批准号: KL10-11)资助

Random Walk Simulation of an Asymmetric Obstacle Sieve for Continuous Molecular Separation^†

GAO Yunqiao, CHEN Lili, FU Yingqiang, ZHAO Jianwei^*()

State Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, China

Received:2013-10-28 Online:2014-04-10 Published:2014-03-05
Contact: ZHAO Jianwei E-mail:zhaojw@nju.edu.cn
Supported by:
† Supported by the National Natural Science Foundation of China(Nos.21121091, 51071084, 21273113), the National Key Technology Research and Development Program of the Ministry of Science and Technology of China(No.2012BAF03B05) and the Open Research Fund of State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing University of Technology, China(No.KL10-11)

摘要/Abstract

摘要：

利用微尺度受限空间随机行走方法模拟了分子的扩散过程. 研究表明, 扩散系数越大, 粒子越显著地偏离驱动速度的方向; 通过选择合适的驱动速度, 调控不同组分偏离驱动方向的概率差, 从而达到更理想的分离效果. 此外, 讨论了分子运动的随机分布特征对分析样品带展宽效应的影响.

关键词: 不对称势垒, 扩散, 分离, 随机行走模拟

Abstract:

In order to dynamically track the diffusing molecules in the micro-separation system, and further to understand its influence on separation performance thoroughly, we have developed a software based on the random walk theory in the confined space, with which the diffusion process in an asymmetric obstacle sieve has been simulated. The results showed that the molecules which own larger diffusion coefficients would be devi-ated from the direction of the driving speed by the asymmetric obstacles more significantly. So as to achieve better separation effect, we should select appropriate drift velocity and regulate the probability difference of the different constituents’ deviating from the driving direction. In addition, the band broadening effect and predicted the performance of the separation sieve with different length were discussed. The simulation method proposed in this work has been instructive for the development of micro-separation devices and the optimization of operating parameters.

Key words: Asymmetric obstacle, Diffusion, Separation, Random walk simulation

中图分类号:

O641
O657

TrendMD:

高昀荞, 陈莉莉, 傅应强, 赵健伟. 不对称势垒体系中分子分离的随机行走模拟. 高等学校化学学报, 2014, 35(4): 818.

GAO Yunqiao, CHEN Lili, FU Yingqiang, ZHAO Jianwei. Random Walk Simulation of an Asymmetric Obstacle Sieve for Continuous Molecular Separation^†. Chem. J. Chinese Universities, 2014, 35(4): 818.

图/表 6

Fig.1 Schematic diagram of the asymmetric obstacle sieve

Fig.2 Basic principle of particle diffusion within the asymmetric obstacle sieveParticles are driven through the sieve hydrodynamically or electrophoretically.

Fig.3 Plots of lgDx(A), lgDy(B), rx(C) and ry(D) of particles at different random velocities v/(μm·s-1): a. 100; b. 150; c. 200; d. 250; e. 300.

Fig.4 Plots of lgDx(A), lgDy(B), rx(C) and ry(D) of particles with different drift velocities v/(μm·s-1): a. 1; b. 2; c. 5; d. 7; e. 10.

Fig.5 Typical trajectories of particles with diffusion coefficient(A) and histograms of the deflection summarized from 200 trajectories of each particle after a diffusion time of 80 s(B)(A) a. 0.25 μm2/s; b. 0.99 μm2/s. (B) Scale at bottom indicates the total number of channels that the particle has passed. Solid lines give the Gaussian fitting of the simulation data.

Fig.6 Difference between the transition probabilities of the particles with 0.25 and 0.99 μm2/s diffusion coefficient as a function of the driving velocity

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不对称势垒体系中分子分离的随机行走模拟

Random Walk Simulation of an Asymmetric Obstacle Sieve for Continuous Molecular Separation^†

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不对称势垒体系中分子分离的随机行走模拟

Random Walk Simulation of an Asymmetric Obstacle Sieve for Continuous Molecular Separation†

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Random Walk Simulation of an Asymmetric Obstacle Sieve for Continuous Molecular Separation^†