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- Title
MD Simulation Study of the Influence of Branch Content on Crystallization of Branched Polyethylene Chains with Uniform Branch Distribution.
- Authors
Sharkh, B. F.; Hussein, I. A.
- Abstract
Linear low-density polyethylene (LLDPE) chains with different levels of branch content (BC), ranging from 10 to 80 branches/1000 C, distributed uniformly along the chain were simulated in vacuum at a temperature of 350 K. The influence of BC on the relaxation and crystallization of LLDPE chains was studied. The collapse of the branched chains was found to occur via a local followed by a global collapse mechanism with branches acting as nucleation points for the collapse of the molecule leading to a faster collapse of chains with higher BC. The trans population was found to be dominant at all branch contents; however, it decreases with increasing BC. Increasing BC was found to decrease order and to strongly influence chain conformation. Chain conformation undergoes a transition from lamellar to a more random coil-like structure near a critical BC of 50 branches/1000 C. Branches were observed to be excluded from the lamella and to self assemble at high BC. This work also provides insight into the conformation adopted during the coil-globule transition experienced by a single chain in an infinitely dilute solution much below the θ temperature.
- Subjects
POLYETHYLENE; LOW density polyethylene; RELAXATION phenomena; CRYSTALLIZATION; MOLECULES; TEMPERATURE
- Publication
Journal of Polymer Research, 2004, Vol 11, Issue 3, p161
- ISSN
1022-9760
- Publication type
Article
- DOI
10.1023/B:JPOL.0000043404.48167.b2