Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT‑γ Mie Force Field

We apply a recently developed coarse-graining method to build models for polyester polyols, versatile polymers with applications in coatings, by combining models for the component monomers. This strategy employs the corresponding states correlation to the group-contribution SAFT-γ Mie equation of state [Mejia, A.; et al. Ind. Eng. Chem. Res. 2014, 53, 4131–4141] to obtain force-field parameters for the constituent monomer species. Results from simulations agree favorably with experimental values of mass density, glass transition temperature (Tg), and specific heat capacity change at Tg. Further simulations over a range of Mie parameters and polymer chemical compositions yield a correlation that relates the parameters directly to Tg. This correlation is validated by experimental data and can be used as a predictive tool within the tested parameter space to expedite the design of these coating materials.