Abstract
In order to efficiently remove phenolics from coal chemical wastewater, this study utilizes molecular simulation to determine the most effective extractant. And the extraction effect is verified through simulation results. The energy of hydrogen bonding dominates the extractant’s extraction ability. The interaction between phenols the and solvent was examined using molecular simulation calculations, and it was discovered that the strong H-bond interaction between the CYC/1-PA synergistic extractant and phenols produces outstanding extraction effects. The results of the full process simulation validation showed that the CYC/1-PA synergistic extractant could properly treat the wastewater.
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