A molecular dynamics study for the extraction of cesium from aqueous solutions in the presence of functionalized carbon nanotube

Abstract

ABSTRACT Molecular dynamics (MD) simulation was conducted to obtain the interfacial behavior of cesium (Cs+) extraction by functionalized carbon nanotubes (CNTs). The present study explores the extraction mechanism of Cs+ with functional groups such as OCH(CH3)2, and CONH2-based CNTs. The results display that adsorption capacity is improved significantly using a surface modification of a single-walled carbon nanotube (SWCNT) with isopropoxide and amide functional groups. The studies investigate the separation of Cs+ in the presence of functionalized CNTs from the ionic liquid (IL) – water biphasic systems. It has been found that CNT with OCH(CH3)2 functional group is highly efficient for Cs+ extraction as compared to the CONH2 group and bare CNT. The higher interaction energy between Cs+ and CNT with OCH(CH3)2 functional group (˗84.41 kcal/mol) was observed at the interface when compared with bare CNT (˗4.34 kcal/mol). In general, the order of Cs+ ion adsorption capacity on the CNT surface is CNT – OCH(CH3)2 > CNT – CONH2 > bare CNT. The current study offers quantitative data and insights into the extraction of metal ions with functionalized CNTs, which may be highly helpful for future technological exploration of the many nano-adsorbent-based investigations.