Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-gamma Mie Force Field

AK Pervaje and JC Tilly and DL Inglefield and RJ Spontak and SA Khan and EE Santiso, MACROMOLECULES, 51, 9526-9537 (2018).

DOI: 10.1021/acs.macromol.8b01734

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-gamma 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 (T-g), and specific heat capacity change at T-g. Further simulations over a range of Mie parameters and polymer chemical compositions yield a correlation that relates the parameters directly to T-g. 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.

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