MOLECULAR-DYNAMICS SIMULATION OF TWIST MOTION IN POLYETHYLENE

被引：50

作者：

NOID, DW ^{[1
]}

SUMPTER, BG ^{[1
]}

WUNDERLICH, B ^{[1
]}

机构：

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

来源：

MACROMOLECULES | 1991年 / 24卷 / 14期

关键词：

D O I：

10.1021/ma00014a029

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The molecular dynamics technique to simulate polyethylene crystals, described earlier, is used with minor modifications to study the mobility of the defect in crystal environment proposed by Mansfield and Boyd. A gradual 180-degrees twist is added to the central atoms of a polyethylene chain before the beginning of the simulation. It is shown that the defect is mobile and when started below the barrier moves quickly to the nearest edge of the crystal.

引用

页码：4148 / 4151

页数：4

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