BACKGROUND: Copper is a heavy metal that is widely available in nature and has attracted people's attention because of its toxicity and difficult biodegradability. Using modified montmorillonite to adsorb copper ions (Cu 2+ ) was widely adopted because of its simple operation, high efficiency, and easy availability. RESULTS: Na-montmorillonite (Na-Mt) was modified through a Gemini surfactant (containing four ammonium cations) to explore the adsorption capacity for Cu 2+ in aqueous media. The resulting product is called G-Mt. FT-IR XRDBET results indicated that Gemini surfactant has significantly intercalated into the montmorillonite interlayers. The results ofbatch adsorption experiments presented that the amount of adsorbed (qe) depend on pH value and qe (G-Mt) can reach to 29.30 mg/g, which was greater than that of Na-Mt (25.30 mg/g) when pH is 6.0 and initial Cu 2+ concentration is 75 mg/L. The experimental data matched well with Langmuir isotherm. The thermodynamic analysis implied that adsorption of Cu 2+ was endothermic and a spontaneous process. Molecular dynamics (MD) models were carried out to investigate the microstructure and kinetic information of Gemini cations in the interlayer of G-Mt. The results elucidated that the distribution and interaction characteristic of ammonium cations of Gemini surfactant including four ammonium cations were completely different from that of the quaternary ammonium salts containing asingle ammonium cation. CONCLUSION: Generally, considering the comprehensive performances, polyamine Gemini surfactant to modify montmorillonite can improve its ability to adsorb Cu 2+ . The micro environment in the interlayer space and adsorption properties of G-Mt on Cu 2+ , which will improve the potential utilization of G-Mt in soil remediation or wastewater treatment. Y Chu et al.with the original clay. 10,11 Luo et al. 12 used butane-1,4-bis(dodecyl dimethyl ammonium bromide) (gBDDA)-and dodecyl trimethyl ammonium bromide (DTMA)-modified montmorillonite (Mt) to adsorb chromate and phenol. The study revealed that using a Gemini surfactant such as gBDDA to modify Mt would significantly reduce or even have the potential to eradicate the secondary pollution by modifier release during the adsorption process. Li et al. 13 used propyl bis(hexadecyl dimethyl ammonium) chloride (16-3-16)-modified calcium montmorillonite (Ca-Mt) to obtain organo-montmorillonite (G-Mt). The material was used to adsorb a class of emerging contaminants (ECs) such as 1-hydroxybenzotriazole (HOBT), 1H-benzotriazole (BTA) and 5-methyl-1H-benzotriazole (TTA) from wastewater. The maximum adsorption capacities at equilibrium were 25.93, 18.31 and 16.24 mg g −1 for HOBT, BTA and TTA respectively, greater than that of Ca-Mt.Recently, dimeric Gemini surfactant-modified organo-Mts have been of interest to researchers for their applications for adsorbing organic pollutants. 14,15 These dimeric Gemini surfactants generally contain two hydrophilic head groups and two hydrophobic chains linked by a spacer and are expected to ex...