Molecular dynamics simulation of cross-linked carbon nanotube for water treatment

•Cross-linked carbon nanotubes are built for study water treatment by MD simulation.•Length of cross-linker and degree of cross-linking are important properties for CL-CNTs adsorbents.•Mechanical method is necessary for recyclability of the CL-CNTs which adsorbed with aromatic compounds. Different carbon nanotube-based adsorbent materials have been prepared by chemical functionalization in recent years. Water treatment is the potential application because of their large special surface area, good mechanical properties and recyclability. In this work, molecular dynamics (MD) simulation is performed to investigate the adsorption of oil droplet from water by cross-linked carbon nanotubes (CL-CNTs). We have demonstrated that the factors of determining adsorption and recyclability capacity can be governed by controlling the length of cross-linker and the degree of cross-linking. The CL-CNTs exhibit good recyclability for oil molecules from wastewater. For different organic pollutants, the recyclability can be achieved through several procedures.