In this paper, phenol was used as the target pollutant, and the cutoff walls were prepared with modified bentonite, cement, and sand. Density functional theory (DFT) was used to simulate the modification mechanism of 3-amino-propyl triethoxy silane (APTES) and bentonite. The charge and energy of APTES were discussed, and the graft morphology was simulated. The structure of bentonite was characterized using Scanning electron microscope (SEM) and X-ray Diffraction (XRD) after modification. The spacing of the bentonite layer increased, and the surface of bentonite was folded and stacked, indicating that APTES had been grafted onto the surface of the bentonite. Adsorption kinetics and isothermal tests indicated that modified bentonite's adsorption reaction to phenol aligns more with the pseudo-second-order kinetic model and Langmuir model. According to Computed Tomography (CT) scanning, three-dimensional reconstruction, and Finite element method (FEM) calculations revealed that the effective porosity of the modified bentonite cutoff wall increased significantly, while its permeability coefficient decreased. Through column tests and centrifugal tests, the seepage velocity of phenol solution with different concentrations in the cutoff walls was 10-9m/s. The migration of phenol at a contaminated site was simulated for over 4000 days using Visual ModFlow. The results indicated that the implementation of cutoff wall successfully controlled the migration of phenol.
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