Additive molar functions have been used for decades to predict the thermal, chemical, and physical properties of polymers used in coatings and engineering applications. An underlying assumption in the usage of these models is the linear additivity of properties based on functional group contributions, relative monomer amounts, and the absence of interaction between monomer residues along a polymer chain. These calculation methods have supported the development and theoretical understanding of simple homopolymers and copolymers, especially those comprising standard vinyl monomers and in situations where resistive thermoplastic and thermoset polymers are desired. However, modern coating development challenges necessitate a more evolved and finely-tuned class of additive molar function methods. Here, we consider the ability of additive molar functions to properly predict not only basic polymer properties of interest to a coatings formulator, but also extended or derived polymer properties such as minimum film formation temperature and phase separation during or after film formation. Consideration of calculated versus empirically observable changes in predicted properties is given. Finally, the incorporation of cheminformatics descriptors into the additive molar function workflow is explored, with an emphasis on how these computational tools may be used to explore novel coating resin design spaces.<br/>

Exploring the limits of additive molar functions for coating resin property prediction

2019 Fall National Meeting

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