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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 4714-4723 |
| Number of pages | 10 |
| Journal | Journal of the American Chemical Society |
| Volume | 129 |
| Issue number | 15 |
| DOIs | |
| State | Published - Apr 18 2007 |
| Externally published | Yes |
ASJC Scopus subject areas
- Catalysis
- General Chemistry
- Biochemistry
- Colloid and Surface Chemistry