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

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