Computer simulations of extractant primary amine N1923 and N1923 hydrochloride salt at water/chloroform interface

Abstract

A molecular dynamics (MD) simulation has been carried out to investigate the structural and dynamical properties of extractant methyloctadecyl amine (N1923), and its hydrochloride salt at water/chloroform interface. The simulation results show that both N1923 molecule and protonated N1923 ion can self-assembly form a monolayer at the interface like most non-ionic or cationic surfactants. It is not only observed that the headgroup N atom of protonated N1923 ion arranges more tightly and orderly than that of N1923 molecule but also verified that the protonated headgroup of N1923 ion has stronger hydration ability than the polar headgroup of N1923 molecule.

Keywords:

• Molecular dynamics
• Liquid/Liquid interface
• Monolayer
• Primary amine N1923

Acknowledgements

This work was supported by the National Science Foundation of China (NO. 20303011).