Journal of Computational Chemistry
Volume 20, Issue 3; Pages: 348-353

Loop entanglement of semicrystalline polyethylene in amorphous region: Diamond lattice approach

Zhong-Hui Duan, Lou Howard

ABSTRACT    Linear polyethylenes in the amorphous region have been simulated as restricted random walks on a diamond lattice between two absorbing planes. The links among loops were studied by treating loops as oriented curves. The local conformations of polyethylene chains (i.e., trans and gauche energy differences) were considered in the simulation, thereby determining the effect of crystallization temperature on the loop entanglement. It was found that the total Gauss winding and link density of linked loops increased with the thickness of the amorphous region. This result agrees with that of the cubic lattice model. The link probability decreases very slowly with the thickness of the amorphous region. On the other hand, the results presented clearly indicate that all statistical measures of linked loops decrease with temperature. 1999 John Wiley & Sons, Inc. J Comput Chem 20: 348-353, 1999

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