Molecular dynamics simulation of the crystalline phase of poly(ethylene oxide)-sodium iodide, PEO 3NaI.

Abstract

The polymer-polymer interaction potential used in an earlier reported MD simulation of crystalline PEO [Neyertz, Brown and Thomas, J. Chem. Phys., 101, 10064 (1994)] is here transferred to the crystalline phase of poly(ethylene oxide)-sodium iodide, PEO 3NaI. An appropriate set of ion-ion and ion-polymer interactions are also introduced. Force-field and other computational parameters are optimized to reproduce satisfactorily the behaviour of crystalline PEO 3NaI. From the MD simulations performed at 300 K, results are presented for the pressure tensor, mean-square displacements, distributions of torsion angles and radial distribution functions. These are compared with the X-ray determined PEO 3NaI and pure PEO structures.