Insight From Molecular Dynamics Simulations on the Crystallization Tendency of Indomethacin Polymorphs in the Undercooled Liquid State.
J Pharm Sci
; 109(2): 1086-1095, 2020 02.
Article
em En
| MEDLINE
| ID: mdl-31678250
ABSTRACT
The crystallization tendency of 2 crystalline polymorphs of indomethacin (Iα, Iγ) in the undercooled melt has been investigated using molecular dynamics simulations. The main thermodynamical and dynamical physical parameters involved in the nucleation and growth processes have been determined. A careful attention has been given to the crystal-liquid interfacial free energy which remains really challenging to determine from experiments. The present work particularly sheds the light on the importance of the interplay between the solid-liquid interfacial free energy and the driving force for crystallization. The nucleation and the growth rates have been also estimated in the framework of the classical nucleation theory and some growth modes (normal mode, two-dimensional nucleation, and screw dislocation).
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Base de dados:
MEDLINE
Assunto principal:
Indometacina
/
Simulação de Dinâmica Molecular
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article