Exploration on molecular dynamics simulation methods of microscopic wetting process for coal dust

Wet dust removal is one of the main technical measures in coal dust control, and coal dust wetting is the key factor to determine the effect of wet dust removal. In order to explore the micro-wetting process of coal dust, this paper uses molecular dynamics simulation to study the micro-wetting process of coal dust in different simulation conditions. The molecular dynamics simulation was carried out under different ensemble, thermodynamic states as well as relaxation pretreatment methods, then the H2O molecular layer and coal dust molecular layer in each simulation were quantitatively analyzed by relative concentration. The research results show that a method for establishing molecular model of lignite is proposed and the 2D periodic surface structure is more reasonable. The surface system of coal-H2O molecule is established by NVT aeration method, where the simulation result is close to the actual coal dust wetting process. The simulation effect of medium and large coal dust-H2O molecular system is better than that of small coal dust-H2O molecular system. This study provides a new solution for changing the empirical method of molecular dynamics simulation of coal system wetting and oversimplification of coal system.

Automated summary

This study used molecular dynamics simulation to explore the micro-wetting process of coal dust, proposed a method for establishing a molecular model of lignite with a more reasonable 2D periodic surface structure, and established a coal-H2O molecular surface system using the NVT aeration method, which showed a close approximation to the actual coal dust wetting process. The simulation effect of medium and large coal dust-H2O molecular systems was found to be better than that of small coal dust-H2O molecular systems.