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.
Beckham
Gregg T
GT
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
Peters
Baron
B
Starbuck
Cindy
C
Variankaval
Narayan
N
Trout
Bernhardt L
BL
D003460:Crystallization; D008958:Models, Molecular; D015394:Molecular Structure; D010795:Phthalic Acids / Q000737:chemistry*; D011336:Probability
D010795:Phthalic Acids; C011363:terephthalic acid