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A simulation method for analyzing the diffusion performance of pollutants in the pores of porous carbon materials

A porous carbon material and diffusion performance technology, applied in design optimization/simulation, special data processing applications, etc., can solve problems such as difficulty in distinguishing diffusion and adsorption, inability to obtain the internal pore geometry and diffusion rate of adsorbents, etc. Achieve the effect of shortening the research and development cycle and improving the adsorption efficiency

Active Publication Date: 2021-08-03
CHINA JILIANG UNIV
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Problems solved by technology

During the experiment, it is often difficult to distinguish diffusion from adsorption, and it is impossible to obtain the relationship between the internal pore geometry of the adsorbent and the diffusion rate.

Method used

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  • A simulation method for analyzing the diffusion performance of pollutants in the pores of porous carbon materials
  • A simulation method for analyzing the diffusion performance of pollutants in the pores of porous carbon materials
  • A simulation method for analyzing the diffusion performance of pollutants in the pores of porous carbon materials

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Embodiment Construction

[0024] The present invention will be further described below in conjunction with the accompanying drawings and embodiments, but it is not used as a basis for limiting the present invention.

[0025] Example. A simulation method for analyzing the diffusion performance of pollutants in the pores of porous carbon materials, such as figure 1 shown, including the following steps:

[0026] ①Construct a carbon material model and perform geometric optimization. With amorphous carbon as the initial structure, it can be directly imported using MaterialsStudio software, and the unit cell parameters are set to And establish channels, which are divided into multiple groups of carbon material models according to the different channel variables. ), the arrangement ratio of different pore sizes is different (the ratio of mesopores and micropores is 1:1, 1:2, 1:3, 2:1, 3:1, respectively), and the connection methods of pores are different (such as figure 2 and 3 Straight and Dispersed ty...

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Abstract

The invention discloses a simulation method for analyzing the diffusion performance of pollutants in the pores of porous carbon materials. The free volume of the material model; ③Construct the carbon material-adsorbate liquid phase system and perform geometric optimization; ④Carry out simulated annealing on the carbon material-adsorbate liquid phase system to obtain the global optimal conformation; ⑤Construct the global optimal conformation Dynamic relaxation simulation; ⑥ analysis of diffusion coefficient. The present invention can more accurately obtain the relationship between the geometric structure of the internal pores of the adsorbent and the diffusion rate of pollutants by using the molecular dynamics simulation method, thereby providing a theoretical reference for the design and development of the internal pore geometric structure of the high-efficiency adsorbent.

Description

technical field [0001] The invention relates to a method for adsorbing pollutants by porous carbon materials, in particular to a simulation method for analyzing the diffusion performance of pollutants in the pores of porous carbon materials. Background technique [0002] In recent years, the unreasonable discharge of urban domestic sewage and industrial and agricultural wastewater has increasingly conflicted with people's demand for high-quality water. However, after a series of traditional water treatments such as physical chemistry and biological methods, the toxic and harmful substances in water still need advanced treatment by techniques such as adsorption. Usually, in order to ensure that the adsorption reaches equilibrium, the adsorption time usually takes hours or even days, but in actual water treatment, such as in artificial wetlands, due to the constraints of large water volume and flow rate, the contact time between water and adsorbent is not enough to achieve ads...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F30/20
CPCG06F30/20
Inventor 丁涛沈佳玲张明穆金霞徐立恒石明娟
Owner CHINA JILIANG UNIV
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