MOLECULAR-DYNAMICS SIMULATION OF ND3+ IONS IN A CRYSTALLINE PEO SURFACE

Poly(ethylene oxide) based electrolytes are systems in which ionic sal ts are dissolved into an amorphous EO matrix. Potentials developed ear lier to model crystalline and amorphous bulk PEO systems are here used for the MD simulation at 400 K of the behaviour of Nd3+ ions near a c rystalline PEO surface. The Nd3+ ion environment varies greatly With i ts distance from the polymer surface: Nd3+ ions in the region near the surface coordinate one Cl- ion and eight ether oxygens belonging to u pto 3 different polymer chains, while Nd3+ ions located deeper in the polymer coordinate two Cl- ions and five ether oxygens belonging to 2 different polymer chains. There is a clear boundary between these two regions. (C) 1998 Published by Elsevier Science Ltd. All rights reserv ed.