Molecular Dynamics Simulation of Twist Motion in Polyethylene

D. W. Noid; B. G. Sumpter; B. Wunderlich

doi:10.1021/ma00014a029

Molecular Dynamics Simulation of Twist Motion in Polyethylene

D. W. Noid, B. G. Sumpter, B. Wunderlich

Center for Nanophase Matls Sciences

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63 Scopus citations

Abstract

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° 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.

Original language	English
Pages (from-to)	4148-4151
Number of pages	4
Journal	Macromolecules
Volume	24
Issue number	14
DOIs	https://doi.org/10.1021/ma00014a029
State	Published - Jul 1 1991

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title = "Molecular Dynamics Simulation of Twist Motion in Polyethylene",

abstract = "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° 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.",

author = "Noid, {D. W.} and Sumpter, {B. G.} and B. Wunderlich",

year = "1991",

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AU - Sumpter, B. G.

AU - Wunderlich, B.

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N2 - 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° 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.

AB - 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° 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.

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JO - Macromolecules

JF - Macromolecules

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Molecular Dynamics Simulation of Twist Motion in Polyethylene

Abstract

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