Generation of Well-Relaxed All-Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations

A procedure based on Molecular Dynamics (MD) simulations employing soft potentials derived from self-consistent field (SCF) theory (named MD-SCF) able to generate well-relaxed all-atom structures of polymer melts is proposed. All-atom structures having structural correlations indistinguishable from...

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Vydané v:	Journal of chemical theory and computation Ročník 10; číslo 12; s. 5651 - 5667
Hlavní autori:	De Nicola, Antonio, Kawakatsu, Toshihiro, Milano, Giuseppe
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 09.12.2014
ISSN:	1549-9626
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