Simulation of chain folding in polyethyl
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Chunli Li; Phillip Choi; P.R. Sundararajan
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Article
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2010
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Elsevier Science
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English
โ 797 KB
We performed a systematic study to show that the nicely folded lamellar structure of polyethylene chains derived from previous molecular simulations is a consequence of the use of the united atom model, which treats the CH 2 groups as a hard sphere. Simulations presented here with explicit hydrogen