Simulation method based on random walking in limited space

Abstract

The invention discloses a simulation method based on random walking in a limited space. The simulation method is used for simulating chemical separation and analysis problems of chromatograph, electrophoresis, capillary electrophoresis, micro flow control and the like and comprises the steps that: a periodic limited space is built, particles to be separated do random movement in a free space in the periodic unit, the adsorption phenomenon is generated when particles to be separated are collided with barriers, the stay time of the particles on the barrier wall is determined according to the adsorption energy dimension, the movement of multiple particles in the limited space is simulated in a serial or parallel mode, one directed movement is overlapped during the random movement of the separation particles, the direction of the movement is the same as the flow rate direction of the separation particles, and the speed the movement is relevant to the driving force received by the particles to be separated; and the movement of multiple particles in the limited space is simulated by the serial or parallel mode. The method has the advantages that the redundant process detail in the dynamic simulation is omited, so the calculation is greatly simplified, the operation speed is high, the efficiency is high, and greater step numbers or longer time can be simulated in the unit time.

Description

technical field [0001] The invention belongs to the fields of analytical chemistry, computational chemistry, computer simulation and computational science, and in particular relates to a simulation method based on random walking in a limited space. Background technique [0002] Separation analysis is a technology that separates the mixed substances of several components from each other and achieves the purpose of detecting each component from the separation behavior. Applications. Separation and analysis methods include chromatography, electrophoresis, capillary electrophoresis, microfluidic technology and micro total analysis system, etc. [0003] Due to the important application value of separation analysis, various research theories have been established and developed since the above-mentioned various analysis methods were born. Taking chromatography as an example, this separation and analysis method was born more than 100 years ago, and in the subsequent application st...

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Problems solved by technology

[0006] (1) There are only four movement directions of the particles in the above model, which cannot be completely random in the 360° direction, which does not conform to the real movement trajectory of the particles;

[0007] (2) The particles in the above model can only move one motion unit at a time, which means that the velocity of the particles is constant and the position of the particles is only roughly described by "grid", which cannot describe Brownian motion or heat sports;

[0008] (3) The potential barrier in the above model is simulated by a part of the boundary of the "lattice", which has a single form and cannot change arbitrary shape and position;

[0009] (4) The role of particles and potential barriers in the above model is a purely probabilistic problem, which cannot describe the interaction and adsorption

[0010] Therefore, the previously proposed random walk model cannot be applied to the simulation of the separation analysis system

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