Molecular simulation of the impact of organic silicon surfactants on coal surface wettability
To identify a surfactant with superior effectiveness in suppressing coal dust,we established a water-surfactants-coal adsorption system,utilizing the Wiser coal chemical structure model as the adhesion base.Employing Materials Studio molecular simulation software,we investigated the wetting mechanism of organosilicon surfactants on the coal surface.The wetting system comprised anionic hydrocarbon surfactant Sodium Dodecyl Benzene Sulfonate(SDBS),non-ionic hydrocarbon surfactant alkyl glycoside(APG-0810),MD'M polyether modified trisiloxane surfactant,and Si-C side chain polyether modified polysiloxane surfactant.The adsorption process of water molecules in the bituminous coal-surfactants-water system was simulated,and the adsorption configuration and spatial distribution characteristics were thoroughly analyzed.The study delved into the interaction energy between coal and surfactant molecules,the electrostatic potential distribution between surfactants and water molecules,alongside examining the Mean Square Displacement of water molecules and the Diffusion coefficient.The wetting mechanism and interface behavior of the coal surface were examined through a comparative analysis of the wettability characterization data between organosilicon surfactants and traditional hydrocarbon surfactants.The simulation results demonstrate that organosilicon surfactants exhibit significantly better wettability to the coal surface compared to hydrocarbon surfactants.Under the influence of van der Waals force,the siloxane segments can securely bond with bituminous coal.Additionally,the polyether chain segment possesses hydrophilicity and exerts a strong electrostatic driving effect,facilitating the formation of a dense adsorption layer for water molecules on the coal surface.During the wetting process,the elongated polyether chain of the silicone surfactant adsorbs a greater number of water molecules on the coal surface,thereby facilitating the wetting process of the coal.The research results analyzed the factors influencing the wetting of coal dust by various types of surfactants,elucidating the wetting mechanism inherent in different bituminous coal-surfactant-water systems.These findings provide a theoretical foundation for the utilization of organosilicon surfactants in coal dust control applications.
safety and hygiene engineering technologysurfactantsdust controlmolecular dynamicswettability
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