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

被引：40

作者：

NEYERTZ, S ^{[1
]}

BROWN, D ^{[1
]}

THOMAS, JO ^{[1
]}

机构：

[1] UNIV UPPSALA,INST CHEM,S-75121 UPPSALA,SWEDEN

来源：

ELECTROCHIMICA ACTA | 1995年 / 40卷 / 13-14期

关键词：

MOLECULAR DYNAMICS; SIMULATION; POLY(ETHYLENE OXIDE); SODIUM IODIDE; CRYSTAL STRUCTURE;

D O I：

10.1016/0013-4686(95)91266-B

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

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-field and other computational parameters are optimized to reproduce satisfactorily the behaviour of crystalline PEO(3)NaI. From the MD simulations 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.

引用

页码：2063 / 2069

页数：7

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