A Gas Chromatographic Separation Simulation Method Based on Stochastic Diffusion Theory

A technology of gas chromatography separation and simulation method, which is applied in computational theoretical chemistry, design optimization/simulation, special data processing applications, etc. Effect

Active Publication Date: 2022-07-19
LIAONING UNIVERSITY
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  • Abstract
  • Description
  • Claims
  • Application Information

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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

Method used

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  • A Gas Chromatographic Separation Simulation Method Based on Stochastic Diffusion Theory
  • A Gas Chromatographic Separation Simulation Method Based on Stochastic Diffusion Theory
  • A Gas Chromatographic Separation Simulation Method Based on Stochastic Diffusion Theory

Examples

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Effect test

Embodiment 1

[0034] Example 1: Separation simulation of n-pentyne, n-hexyne, n-heptyne, n-octyne, n-nonyne and n-decyne mixture by packed-column gas-liquid chromatography

[0035] The substance to be separated is a mixture of n-pentyne, n-hexyne, n-heptyne, n-octyne, n-nonyne and n-decyne. Take 0.1 mL of each substance to prepare a mixed sample. The carrier gas is high-purity nitrogen (99.999% purity), and the FID is the detector. The carrier gas flow rate is 0.5mL / min, and the makeup flow rate is 24mL / min -1 , the air flow rate is 300mL / min, the hydrogen flow rate is 30mL / min, the gasification chamber temperature is 433K, the detector temperature is 433K, the column temperature is 333K, the split ratio is 1:80, and the injection volume is 0.2μL.

[0036] The particle numbers of n-pentyne, n-hexyne, n-heptyne, n-octyne, n-nonyne and n-decyne are all 100, and the random diffusion behavior of the above 600 particles is simulated in the space filled by the spherical energy barrier. The tem...

Embodiment 2

[0041] Example 2: Separation simulation of a mixture of n-pentane, n-hexane, n-heptane, n-octane, n-nonane and n-decane by capillary column gas-solid chromatography

[0042] The substance to be separated is a mixture of n-pentane, n-hexane, n-heptane, n-octane, n-nonane and n-decane. Take 0.1 mL of each substance to prepare a mixed sample. The carrier gas is high-purity nitrogen (99.999% purity), and the FID is the detector. The carrier gas flow rate is 0.5mL / min, and the makeup flow rate is 24mL / min -1 , the air flow rate is 300mL / min, the hydrogen flow rate is 30mL / min, the gasification chamber temperature is 433K, the detector temperature is 433K, the column temperature is 333K, the split ratio is 1:80, and the injection volume is 0.2μL.

[0043] The particle numbers of n-pentane, n-hexane, n-heptane, n-octane, n-nonane, and n-decane were set to 100, respectively, and the random diffusion behavior simulation of the above 600 particles was carried out in the space with no ...

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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...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00
CPCG06F30/20
Inventor 孙寅璐夏剑冬崔雪婷曾瑞瑄
Owner LIAONING UNIVERSITY
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