ISSN:
0032-3888
Keywords:
Chemistry
;
Chemical Engineering
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Using a realistic model for polyethylene (PE), the molecular dynamics technique is used to simulate atomic motion in a crystal. The calculations reveal conformational disorder above a critical temperature. The rate of isomerization computed from molecular dynamics is compared to transition-state theory and leads to an activation energy under stress of ∼ 30 kJ/mol, 15 kJ/mol above the single-bond rotation value. In the unstressed case, the activation energy for the process is less.
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/pen.760321715
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