Molecular modeling of polymers. IV. Estimation of glass transition temperatures

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Abstract
A method is described which allows molecular modeling to be combined with a group additive property model to estimate glass transition temperatures of linear polymers. Tg is assumed to be a function of conformational entropy and mass moments of the polymer. These two molecular properties are estimated in terms of the torsion angle units composing the polymer using conformational energy calculations. A “universal” Tg equation is derived using 30 structurally diverse polymers and multidimensional linear regression analysis. “Designer” Tg equations are also derived specifically for acrylate and methacrylate polymers. The work described here demonstrates how molecular modeling can be combined with group additivity theory to yield open‐ended models that are not restricted by lack of requisite group additive parameters and take advantage of three‐dimensional molecular information.