title: Surface-mediated nucleation in the solid-state polymorph transformation of terephthalic acid.
abstract: 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.
authors: Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
authors: Gregg T
authors: GT
authors: Beckham
authors: Baron
authors: B
authors: Peters
authors: Cindy
authors: C
authors: Starbuck
authors: Narayan
authors: N
authors: Variankaval
authors: Bernhardt L
authors: BL
authors: Trout
mesh_terms: D003460:Crystallization; D008958:Models, Molecular; D015394:Molecular Structure; D010795:Phthalic Acids / Q000737:chemistry*; D011336:Probability
chemical_list: D010795:Phthalic Acids; C011363:terephthalic acid