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.