Experimental and molecular dynamics simulation study of the ionic liquids’ chain-length on wetting of bituminous coal

Abstract

Controlling coal dust pollution is confronted with numerous challenges in the demanding environment of deep mining. Chemical additives, imidazolium ionic liquids (ILs), have been considered an effective strategy to boost the hydrophilicity of coal and reduce dust emissions. This work conducted experiments with molecular dynamics (MD) simulation to study the wetting characteristics of ILs ([Emim][Cl], [Bmim][Cl], and [Hmim][Cl]) with different chain-length on coal. The static wettability tests results indicated that the wettability of ILs was improved as the chain-length increased, and the wettability on bituminous coal followed the rule of water<[Emim][Cl]<[Bmim][Cl]<[Hmim][Cl]. The dynamic dust suppression experiments in the roadway showed that the dust suppression efficiency of 2% [Hmim][Cl] reached 77.5%, 2.45 times that of water. The ESP and frontier orbital energy show that the chain-length increase can enhance the ILs activity. The MD results indicated that short-chain ionic liquid ([Emim][Cl]) tends to accumulate on the surface of coal molecules, whereas long-chain ionic liquid ([Hmim][Cl]) possesses the capability to permeate coal molecules and serves as a tunneling role between coal and water, thereby enhancing the hydrophilicity of bituminous coal. The research results could be used to determine and design ILs with excellent wetting performance for improving the coal dust suppression effect.