MOLECULAR-DYNAMICS SIMULATIONS OF THE HEXAGONAL STRUCTURE OF CRYSTALS WITH LONG METHYLENE SEQUENCES

被引：23

作者：

LIANG, GL ^{[1
]}

NOID, DW ^{[1
]}

SUMPTER, BG ^{[1
]}

WUNDERLICH, B ^{[1
]}

机构：

[1] UNIV TENNESSEE,DEPT CHEM,KNOXVILLE,TN 37996

来源：

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS | 1993年 / 31卷 / 13期

关键词：

MOLECULAR DYNAMICS; HEXAGONAL STRUCTURE OF CRYSTALS; METHYLENE;

D O I：

10.1002/polb.1993.090311304

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

An unconstrained polymethylene crystal, consisting of 9600 CH2 groups, in which each CH2 is permitted to carry out stretching, bending, and torsional motion, has been studied at various temperatures using molecular dynamics simulations. Information about the atomistic details of the dynamics and structure of these crystals is presented. A significant disorder exists at temperatures well below the melting point. Close to melting, the disordered crystals have about 2% of gauche bonds that are distributed mainly at positions close to the surface of the crystal. The major disorder consists, however, of a collective twisting of the chains leading to a hexagonal crystal structure. The hexagonal structure of the symmetric motifs is caused by a dynamic multidomain arrangement of the chains. (C) 1993 John Wiley & Sons, Inc.

引用

页码：1909 / 1921

页数：13

共 39 条

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