ArticleJournal of molecular modeling2024
Effect of alkyl glucoside concentration on functional group structure and adsorption characteristics of anthracite.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextTo investigate the influence of different concentrations of surfactants on the adsorption of anthracite, the nonionic surfactant alkyl polyglucoside (APG) was selected. The study examined the adsorption characteristics of different concentrations of APG on the surface of anthracite. The results revealed the existence of two modes of APG adsorption on anthracite. Under the action of 0.06 wt% APG, APG was found to adsorb in a monolayer state on the anthracite surface, with a saturation adsorption capacity of 20.06 mg/g. When the solution concentration exceeded 0.14 wt%, APG exhibited a double-layer saturation adsorption state on anthracite, with a saturation adsorption capacity of 71.71 mg/g. Molecular dynamics simulations complemented these findings, demonstrating that low concentrations of APG could reduce the mobility of water molecules and enhance the hydrophilicity of anthracite. With an increase in the number of APG molecules, multi-layer adsorption occurred on the anthracite surface, making it more hydrophobic. Therefore, the differences in wettability of anthracite induced by different concentrations of APG were primarily attributed to the spatial distribution of the surfactant at the water/coal interface.
methodsThis study analyzed the adsorption capacity of the surfactant through adsorption experiments and Fourier-transform infrared spectroscopy (FTIR) experiments. Molecular dynamics simulations were conducted to construct six concentration levels of water/APG/anthracite systems. Various aspects, including APG adsorption configurations, interaction energies, relative concentrations of each component, and the diffusion coefficient of water molecules, were discussed to elucidate the reasons for the differential wettability of anthracite induced by different concentrations of APG.
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