Understanding the Modification Process of Montmorillonite by Cetyltrimethylammonium via Molecular Dynamics Simulation: Insights into Structure Evolution and Thermodynamic Mechanism.

Cetyltrimethylammonium bromide (CTAB)-modified montmorillonite (MMT) exhibits enhanced adsorption capacity for both anionic and nonpolar contaminants. However, the structure evolution and underlying thermodynamic mechanism during the modification process remain poorly understood. This paper employs molecular dynamics to simulate the adsorption behavior and drying process during CTAB-MMT modification at varying dosages.