A Gas Chromatographic Separation Simulation Method Based on Stochastic Diffusion Theory

Abstract

Gas chromatography separation simulation method based on random diffusion theory: the establishment of the cylindrical structure of the column and its internal energy barrier; the target separation particles do free random diffusion motion in the cylinder, and their velocity has distribution characteristics; the target separation particles are outside the energy barrier The area also performs directional diffusion motion. The driving force of directional diffusion is the carrier gas, and its diffusion speed and direction are the same as the flow rate of the carrier gas. To simulate the diffusion and separation process of a large number of particles in the chromatographic column, the time distribution of the particles flowing out of the chromatographic column is for the detection signal. The advantage of the invention is that the key information that restricts the diffusion behavior is retained, the interaction between particles is simplified, the calculation amount is reduced, the operation efficiency is improved, and the dynamic simulation of the whole process of gas chromatography is realized.

Description

technical field [0001] The invention belongs to the fields of analytical chemistry, computational chemistry and computer simulation, in particular to a gas chromatography separation simulation method based on random diffusion theory. Background technique [0002] The problem of particle diffusion is the basic problem in the research of microscopic theoretical chemistry, and it is also an important basis for studying the mass transfer process and calculating the mass transfer rate. In experiments, single particle tracking techniques such as fluorescence microscopy and atomic force microscopy are usually used to track the diffusion process of particles. These technical means have greatly improved people's understanding of the microscopic motion of particles. However, based on the existing technical level, relying on experimental methods is not enough to obtain more comprehensive diffusion information. With the rapid development of computing technology, computer simulation met...

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Problems solved by technology

This is because the existing calculation level is often suitable for smaller diffusion systems, but for larger-scale diffusion systems such as chromatographic separation, the amount of calculation is too large, and the simulation time is far beyond the acceptable level

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