Work

Coarse Grained End Bridging Monte Carlo Simulations of Poly(ethylene terephthalate) Melt

Year: 2007

Type: article

Abstract: Coarse-grained interaction potentials for poly(ethylene terephthalate) (PET) have been developed using the concept of potential of mean force and employing results of atomistic molecular dynamics simulations of ethylene terephthalate dimer. The end bridging Monte Carlo method has been adopted to handle coarse-grained PET chains. The resulting method permits for thorough, multiscale equilibration of a 100-mer PET melt, and is applicable to a wide range of industrially important polymers. The coarse-grained melt density, characteristic ratio and other conformational properties agree with experiment. Topological analyses of the melt using the CReTA and Z algorithms reveal that the melt is also well equilibrated with respect to entanglement density.

Source: Macromolecules

DOI: 10.1021/ma060803s

Authors: Kazunori Kamio, Krzysztof Moorthi, Doros N. Theodorou

Institutions: Mitsui Chemicals (Japan), National Technical University of Athens

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W1995313262

FWCI: 3.89

Cites: 50

Cited by: 69

Related to: 10