Coarse-grained molecular dynamics simulations of poly(ethylene terephthalate)
Volume: 152, Issue: 11
Published: Mar 16, 2020
Abstract
We have constructed efficient coarse-grained (CG) models of poly(ethylene terephthalate) (PET), using three mapping schemes, in which a repeat unit is lumped into either three or four beads. The CG potentials are parameterized to reproduce target distributions of an underlying accurate atomistic model [H. Eslami and F. Müller-Plathe, Macromolecules 42, 8241–8250 (2009)]. The CG simulations allow equilibration of long PET chains at all length...
Paper Details
Title
Coarse-grained molecular dynamics simulations of poly(ethylene terephthalate)
Published Date
Mar 16, 2020
Volume
152
Issue
11
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