Exploration on molecular dynamics simulation methods of microscopic wetting process for coal dust
Qi Zhang1
Xinyi Chen1
Hetang Wang1
Chaohang Xu2
1.Key Laboratory of Gas and Fire Control for Coal Mines,Ministry of Education,China University of Mining and Technology,Xuzhou 221116,China;National Professional Center Laboratory of Basic Research of Mine Gas and Dust Control Technology,China University of Mining and Technology,Xuzhou 221116,China2.School of Safety Science and Emergency Management,Wuhan University of Technology,Wuhan 430070,China
摘要：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.
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论文发表日期：2021-06-30
在线出版日期：2025-08-15（本平台首次上网日期，不代表文献的发表时间）
页数：12( 205-216 )
英文信息