Free-energy effects in single-molecule polymer crystals (Articolo in rivista)

Type
Label
  • Free-energy effects in single-molecule polymer crystals (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Larini, L; Leporini, D (2006)
    Free-energy effects in single-molecule polymer crystals
    in Journal of non-crystalline solids
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Larini, L; Leporini, D (literal)
Pagina inizio
  • 5021 (literal)
Pagina fine
  • 5024 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 352 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Pisa, Dipartimento Fis Enrico Fermi, I-56127 Pisa, Italy; INFM, CRS, SOFT, I-56127 Pisa, Italy (literal)
Titolo
  • Free-energy effects in single-molecule polymer crystals (literal)
Abstract
  • The paper presents extensive MD simulations of the crystallization process of a single polyethylene chain with N = 500 monomers. It is shown that the folding process involves intermediate metastable crystalline states, in analogy with the experiments, and ends up in a equilibrated. i.e. not kinetically selected, lamella with ten stems of approximately equal length, arranged into a regular, hexagonal pattern. The free-energy landscape is presented and the different energy and entropy contributions, the latter mostly due to surface rearrangements, discussed. (c) 2006 Elsevier B.V. All rights reserved. (literal)
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