Molecular dynamics simulation of interface adhesion characteristics between dust suppressant and coal

Abstract

In the process of coal mining, storage, and transportation, the escape of coal dust restricts the development of various aspects in China, such as environmental pollution, economic loss, and pneumoconiosis. In the present work, molecular dynamics (MD) simulations were used to study the adhesion of dust suppressants to coal molecules. Firstly, the adhesion property of the interface between dust suppressant and coal was studied by calculating the interaction energy and adhesion work of the interface. The dynamic simulation results show that the adhesion between dust suppressant and coal surface is spontaneous, the non-bond interaction plays a key role in this phenomenon, and the electrostatic interaction energy is the main contribution of non-bond energy. In addition, the distribution of dust suppressants on coal surfaces is also analyzed. These analyses contribute to the development of new adhesion dust suppressant materials to solve the problem of coal dust secondary pollution in mining areas. • Atomistic modeling was used to study the adhesive characteristics of dust suppressant • Non-bonded interaction is the key factor of interfacial bonding. • The choice of interface contact area will result in different adhesion work