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Transport Properties of Perfluoroalkanes Using Molecular Dynamics Simulation: Comparison of United- and Explicit-Atom Models

โœ Scribed by McCabe, Clare; Bedrov, Dmitry; Borodin, Oleg; Smith, Grant D.; Cummings, Peter T.


Book ID
127371467
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
70 KB
Volume
42
Category
Article
ISSN
0888-5885

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Simulation of chain folding in polyethyl
โœ Chunli Li; Phillip Choi; P.R. Sundararajan ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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