The free-energy landscape of single-molecule polymer crystals

L. Larini Dipartimento di Fisica ‘Enrico Fermi’, Università di Pisa, Largo B. Pontecorvo 3, I-56127 Pisa, Italy; INFM-CRS SOFT, Largo B. Pontecorvo 3, I-56127 Pisa, Italy

D. Leporini Dipartimento di Fisica ‘Enrico Fermi’, Università di Pisa, Largo B. Pontecorvo 3, I-56127 Pisa, Italy; INFM-CRS SOFT, Largo B. Pontecorvo 3, I-56127 Pisa, ItalyCorrespondence[email protected]

Abstract

By using extensive MD simulations the free-energy landscape of the crystallization process of a single polyethylene chain with N = 500 monomers is determined and the roles of both the potential energy and the entropy in shaping its gross features are discussed.

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The free-energy landscape of single-molecule polymer crystals

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The free-energy landscape of single-molecule polymer crystals

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