Please use this identifier to cite or link to this item:
https://scholarbank.nus.edu.sg/handle/10635/104821
DC Field | Value | |
---|---|---|
dc.title | Motion of twist defects in crystalline polyethylene: A molecular-dynamics study | |
dc.contributor.author | Zhang, F. | |
dc.date.accessioned | 2014-10-28T03:12:14Z | |
dc.date.available | 2014-10-28T03:12:14Z | |
dc.date.issued | 1999 | |
dc.identifier.citation | Zhang, F. (1999). Motion of twist defects in crystalline polyethylene: A molecular-dynamics study. Physical Review B - Condensed Matter and Materials Physics 59 (2) : 792-796. ScholarBank@NUS Repository. | |
dc.identifier.issn | 01631829 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/104821 | |
dc.description.abstract | We study the behavior of three types of twist defects in polyethylene crystals, namely, the π twiston with chain elongation, the π twiston with chain compression, and the π twiston with no net chain translation. Using molecular-dynamics techniques and a realistic polyethylene model, we show that at low temperatures all these twistons can propagate smoothly like solitary waves. When they arrive at a free chain end, they cannot re-emerge but will be annihilated. At high temperatures, π twistons with chain compression and 2π twistons are unstable and they can be easily broken into sharp twists that contain one or several gauche torsion angles. π twistons with chain elongation are relatively stable against thermal fluctuation. In short polyethylene chains may move to a chain end in a few picoseconds, but in long chains they diffuse slowly like Brownian particles. © 1999 The American Physical Society. | |
dc.source | Scopus | |
dc.type | Article | |
dc.contributor.department | COMPUTATIONAL SCIENCE | |
dc.description.sourcetitle | Physical Review B - Condensed Matter and Materials Physics | |
dc.description.volume | 59 | |
dc.description.issue | 2 | |
dc.description.page | 792-796 | |
dc.description.coden | PRBMD | |
dc.identifier.isiut | NOT_IN_WOS | |
Appears in Collections: | Staff Publications |
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