Molecular Dynamics Study of the Behaviour of TBP-Zinc-Chloride Complex at the Chloroform/Water Interfacial System

Abstract

We report molecular dynamics studies of TBP behavior at the interface. TBP, irrespective of the number particles as well as of initial orientation, adsorbs at the interface to occupy the maximum surface of this area. Polar part of the molecule is pointed towards the aqueous phase an alkyl chains are pointed to the organic phase. Some of the TBP particles are present in the organic phase as well. TBP is able to bond 3 to 4 water particles in the organic phase. We can notice the formation of the following dimers: (TBP)₂ · H₂O, (TBP · H₂O)₂, as well as the formation of “water fingers”. ZnCl₂(TBP)₂ complex also adsorbs at the interface. Polar part P˭O→ZnCl₂←O˭P is pointed towards water. Performed simulation show that the molecule of the complex is solvated by water particles as well. The obtained results correspond to the experimental ones.

Keywords:

• molecular dynamics simulations
• molecular modelling
• TBP
• water/chloroform interface

ACKNOWLEDGEMENTS

This work was carried out in part by the framework of Statutory Research 32-126/2011-DS conducted at the Poznań University of Technology.