Molecular dynamics simulation of Nd3+ ions in a crystalline PEO surface

Poly(ethylene oxide) based electrolytes are systems in which ionic salts are dissolved into an amorphous EO matrix. Potentials developed earlier 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 crystalline PEO surface. The Nd3+ ion environment varies greatly With its distance from the polymer surface: Nd3+ ions in the region near the surface coordinate one Cl- ion and eight ether oxygens belonging to upto 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 reserved.