Simulation method for analyzing diffusion performance of pollutants in pores of porous carbon material

Abstract

The invention discloses a simulation method for analyzing the diffusion performance of pollutants in pores of a porous carbon material. The simulation method includes the following steps of 1, building a carbon material model, carrying out geometry optimization on the carbon material model, and building porous channels by using amorphous carbon as an initiating structure; 2, calculating the free size of the carbon material model; 3, building a carbon material-adsorbate liquid phase system and carrying out geometry optimization; 4, conducting simulative annealing processing on the carbon material-adsorbate liquid phase system to obtain a globally optimal configuration; 5, conducting dynamic relaxation simulation on the globally optimal configuration; 6, analyzing diffusion coefficients. Bythe adoption of the simulation method for analyzing the diffusion performance of the pollutants in the pores of the porous carbon material, the relations between adsorbate inner porous-channel geometry structures and pollutant diffusion speeds can be obtained more accurately by using a molecular dynamics simulation method, and therefore theoretical references can be provided for the design and development of inner pore geometry structures of an efficient adsorbing agent.

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...

AI Technical Summary

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.

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