Polymorph
formation studied by 3D nucleation simulations. Application to a yellow
isoxazolone dye, paracetamol, and L-glutamic acid
Deij MA (Deij, Menno A.), ter Horst JH (ter Horst, Joop H.), Meekes H
(Meekes, Hugo), Jansens P (Jansens, Peter), Vlieg E (Vlieg, Elias)
J. Phys. Chem. B 111 (2007) 1523-1530
Abstract:
Knowledge of the nucleation and growth behavior of polymorphs is vital
in a variety of industrial applications. With the aid of the growth
probability method the nucleus size is obtained as a function of the
driving force for crystallization by simulating the growth probability
of clusters of various sizes. From these values the cluster interfacial
energy can be computed, allowing for the determination of the
nucleation rate. The simulations show that nucleation of the metastable
form of a yellow isoxazolone dye dominates at higher driving forces
while below a certain driving force the stable form nucleates. Two
other compounds show dominant nucleation of their stable form, even at
extreme driving forces. This is in accordance with experimental
findings for all these compounds. The growth probability method is
therefore a promising indicator for polymorph nucleation behavior.