Unravelling the mechanism of amitriptyline removal from water by natural montmorillonite through batch adsorption, molecular simulation and adsorbent characterization studies.

Abstract Amitriptyline (AMI) is one of the most common tricyclic antidepressant personal care medications. Due to its environmental persistence and bioaccumulation, release of AMI into the environment via wastewater streams in elevated levels could lead to significant ecological and human health impacts. In this study, the adsorption of AMI by montmorillonite (SWy-2), a naturally abundant smectite clay with sodium ions as the main interlayer cations, was investigated. Maximum AMI adsorption (276 mg/g) occurred at pH 7–8. After adsorption, examination of the adsorbent’s X-ray diffraction pattern indicated that interlayer expansion had occurred, where chemical stoichiometry confirmed cation exchange as the principal adsorption mechanism. AMI adsorption reached equilibrium within 4 h, with kinetic data best fitting the pseudo-second order kinetic model (R2 = 0.98). AMI adsorption was unaffected by solution pH in the range 2–11, where adsorption was endothermic, and molecular simulations substantiated by Fourier transform infrared spectroscopy and thermogravimetric investigations indicated that the orientation of AMI molecules in the interlayer was via an amine group and a benzene ring. Overall this research shows that SWy-2 has significant potential as a low cost, effective, and geologically derived natural material for AMI removal in wastewater systems.