Beckham, Gregg T. Peters, Baron Starbuck, Cindy Variankaval, Narayan Trout, Bernhardt L. Surface-Mediated Nucleation in the Solid-State Polymorph Transformation of Terephthalic Acid A molecular mechanism for nucleation for the solid-state polymorph transformation of terephthalic acid is presented. New methods recently developed in our group, aimless shooting and likelihood maximization, are employed to construct a model for the reaction coordinate for the two system sizes studied. The reaction coordinate approximation is validated using the committor probability analysis. The transformation proceeds via a localized, elongated nucleus along the crystal edge formed by fluctuations in the supramolecular synthons, suggesting a nucleation and growth mechanism in the macroscopic system. Polymorph;committor probability analysis;Nucleation;Transformation;shooting;crystal edge;growth mechanism;nucleation;polymorph transformation;fluctuation;supramolecular synthons;likelihood maximization;nucleus;system sizes;macroscopic system;approximation;Terephthalic AcidA;transformation proceeds;terephthalic acid;model;New methods 2007-04-18
    https://acs.figshare.com/articles/journal_contribution/Surface_Mediated_Nucleation_in_the_Solid_State_Polymorph_Transformation_of_Terephthalic_Acid/3011953
10.1021/ja0687567.s001