10.1021/ma200788a.s001
Giulia Rossi
Giulia
Rossi
Ioannis Giannakopoulos
Ioannis
Giannakopoulos
Luca Monticelli
Luca
Monticelli
Niko K. J. Rostedt
Niko
K. J. Rostedt
Sakari R. Puisto
Sakari R.
Puisto
Chris Lowe
Chris
Lowe
Ambrose C. Taylor
Ambrose C.
Taylor
Ilpo Vattulainen
Ilpo
Vattulainen
Tapio Ala-Nissila
Tapio
Ala-Nissila
A MARTINI Coarse-Grained Model of a Thermoset Polyester Coating
American Chemical Society
2011
polyester resin
MARTINI
Thermoset Polyester CoatingWe
coil coating applications
glass transition temperature
hardener
dynamics simulation protocols
model
2011-08-09 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/A_MARTINI_Coarse_Grained_Model_of_a_Thermoset_Polyester_Coating/2624926
We hereby present a coarse-grained model of a typical polyester resin for coil coating applications. We validate the model via comparison with experimental data. The interactions between coarse-grained particles are described by the MARTINI force-field [Marrink et al. J. Phys. Chem. B 2007, 11, 7812]. Our model and molecular dynamics simulation protocols include the description of a hardener and the formation of cross-links between the hardener and the polyester resin. We perform experimental tests on the thermodynamic and mechanical properties of the system, and compare them with molecular dynamics simulations. The model estimates the glass transition temperature of the coating within 30 K of the experimental measurement. The model captures correctly the broadening effect of cross-linking on the glass transition, and on the temperature dependence of the elastic response of the polyester resin.