245 / 2018-05-08 15:18:18

Study on Coal Wetting Mechanism of Sodium Dodecyl Benzene Sulfonate Concentration by Molecular Simulation

sodium dodecyl benzene sulfonate, concentration, wetting mechanism, surface tension, molecular simulation

矿山职业健康与环境安全 > 防尘毒

It is of great significance to explore the influence of different concentrations of surfactants on the wettability of coal, and this importance is mainly reflected in selecting the most suitable concentration of surfactant, improving the dust reduction effect and the downhole working environment and reducing the disaster of coal dust. In this paper, the No.3 coal in Zhaozhuang Coal Mine was selected as the investigative object, and anionic surfactant sodium dodecyl benzene sulfonate (SDBS) surfactant was chosen. Six groups of coal-surfactant / water molecular system with different concentrations were constructed by Materials Studio8.0 software package for molecular dynamics simulation. The influence of different concentrations of surfactants on the wettability of coal was analyzed via studying and calculating the dynamic behavior and energy of the system. The results are as follows: The interaction between surfactant and water increases, the surface tension of the solution decreases, and the wetting effect of coal is most excellent when the surfactant concentration is 0.05%. The agreement between the simulation results and experimental results is reasonably well. The interaction of surfactant molecules with coal molecules and water molecules are investigated through examining the system's relative concentration distribution, radial distribution function, mean squared displacement root and so on, afterwards the important factors are obtained affecting coal wettability are the spatial distribution differences of alkyl chains and the benzene ring in the surfactant molecule. Furthermore, the use of molecular dynamics simulations to study the microscopic mechanism of the influence of surfactant molecules on the coal wettability has important guiding significance for the research and development of new type dust-reducing agents.