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Alignment of Acentric Units in Infinite Chains: A “Lock and Key” Model

✍ Scribed by Gautier, Romain; Poeppelmeier, Kenneth R.


Book ID
120886695
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
436 KB
Volume
13
Category
Article
ISSN
1528-7483

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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