Study on the Remediation of Pyrene-Contaminated Soil with Surfactants and their Mechanisms

Soil is the main aggregation site of polycyclic aromatic hydrocarbons and an important pathway of migration to other media. In this paper, the adsorption behavior of pyrene and seven different types of surfactants on kaolinite surfaces was studied by molecular dynamics simulation and desorption testing. The molecular dynamics simulation results showed that pyrene was more easily adsorbed on the 001 (-) side of kaolinite. SDBS, SDS, TW80, and TX-100 had strong interactions with pyrene, encapsulating pyrene molecules in aggregates. However, when the concentration of surfactant was too high, the desorption of pyrene molecules on a kaolinite surface will be inhibited. The desorption of pyrene molecules will be inhibited in the presence of BS-12, TW80, and TX-100, while the desorption process can be promoted by using CTAC, DDBAC, SDBS, and SDS as soil remediation agents. The removal rate of pyrene gradually increased with the increase of SDS dosage, while for SDBS, the removal rate showed a trend of first increasing and then decreasing. When the concentration of SDS was 0.014 mol/L, the elution rate of pyrene reached 72.86%. The molecular dynamics simulation results were similar to the desorption test results, verifying the reliability of molecular dynamics simulation. The research results provide theoretical support for the selection of surfactants in the remediation process of pyrene-contaminated soil.