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

• Natural Na-montmorillonite (SWy-2) adsorbed 0.88 meq/g amitriptyline (AMI) from water. AMI adsorption was fast (<4h) and exceeded the clay mineral's CEC. removal mainly via a cation exchange mechanism. unaffected by pH in range 2–11. Amine groups benzene rings controlled molecular orientation interlayer. Amitriptyline is one of most common tricyclic antidepressant personal care medications. Due to its environmental persistence bioaccumulation, release into environment wastewater streams elevated levels could lead significant ecological human health impacts. In this study, montmorillonite (SWy-2), naturally abundant smectite with sodium ions as main interlayer cations, investigated. Maximum (276 mg/g) occurred at 7–8. After adsorption, examination adsorbent’s X-ray diffraction pattern indicated that expansion had occurred, where chemical stoichiometry confirmed principal reached equilibrium within 4 h, kinetic data best fitting pseudo-second order model (R 2 = 0.98). solution 2–11, endothermic, simulations substantiated Fourier transform infrared spectroscopy thermogravimetric investigations molecules an amine group ring. Overall research shows SWy-2 has potential low cost, effective, geologically derived natural material for systems.