TY - DATA T1 - A MARTINI Coarse-Grained Model of a Thermoset Polyester Coating PY - 2011/08/09 AU - Giulia Rossi AU - Ioannis Giannakopoulos AU - Luca Monticelli AU - Niko K. J. Rostedt AU - Sakari R. Puisto AU - Chris Lowe AU - Ambrose C. Taylor AU - Ilpo Vattulainen AU - Tapio Ala-Nissila UR - https://acs.figshare.com/articles/journal_contribution/A_MARTINI_Coarse_Grained_Model_of_a_Thermoset_Polyester_Coating/2624926 DO - 10.1021/ma200788a.s001 L4 - https://ndownloader.figshare.com/files/4275544 KW - polyester resin KW - MARTINI KW - Thermoset Polyester CoatingWe KW - coil coating applications KW - glass transition temperature KW - hardener KW - dynamics simulation protocols KW - model N2 - 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. ER -