MOLECULAR-DYNAMICS SIMULATION OF THE CRYSTALLINE PHASE OF POLY(ETHYLENE OXIDE)-SODIUM IODIDE, PEO(3)NAI

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(3)NaI. An appropriate set of ion-ion and ion-polymer interactions are also introduced. Force-fie ld and other computational parameters are optimized to reproduce satis factorily the behaviour of crystalline PEO(3)NaI. From the MD simulati ons performed at 300 K, results are presented for the pressure tenser, mean-square displacements, distributions of torsion angles and radial distribution functions. These are compared with the X-ray determined PEO(3)NaI and pure PEO structures.