Sorption Mechanism of Aromatic Molecules in the Interface between Liquid and Polymer Crystal

Abstract

A molecular dynamics simulation was performed for the interface between liquid benzene and the δ form of crystalline syndiotactic polystyrene in order to investigate the sorption–desorption mechanism of the aromatic molecules in the δ form. In the single crystal of the δ form, no translational diffusion of benzene was observed. In the crystal/liquid interface, on the other hand, the sorption of the benzene molecules was observed. Sorption is likely to occur on the (1 0 0) surface rather than the (0 1 0) surface. It was found that the ordering of the liquid on the surface of the polymer crystal plays an important role in the sorption mechanism.

Keywords:

• Crystal
• Sorption
• Polystyrene
• Molecular dynamics
• Simulation

Acknowledgements

The authors thank Prof. Y. Tsujita of the Nagoya Institute of Technology for the helpful discussions. This research was partially supported by the Ministry of Education, Science, Sports and Culture, Grant-in-Aid for Scientific Research on Priority Area, 13133203, and Grant-in-Aid for Young Scientists (B), 15750100.