Morphology Prediction and Dissolution Behavior of α-Succinic Acid in Ethanol Solution Using Molecular Dynamic Simulation

摘要

Succinic acid is a potential co-former to produce co-crystal, thus an understanding of the dissolution behaviour of succinic acid crystal is crucial for designing the co-crystal. In this works, a-succinic acid was chosen as a model compound due to its attractive crystal chemistry and its diverse surface properties. The aims of this study are to analyse the morphology of a-succinic acid crystal and to analyse the dissolution behaviour of a-succinic acid crystal in the ethanol solution using molecular dynamic simulation. Prediction of a-succinic acid morphology were conducted with different combination of Electrostatic Potential (ESP) charge set and Consistent Valance force field (CVFF) which produces hexagonal needle-like shape morphology and shows good agreement with the experimental crystal shape. Dissolution of a-succinic acid in ethanol solvent was investigated using dynamic simulation. Visual observation and mobility assessment shows that the molecules at the edge of the crystal tends to dissolve faster compared to the molecules at other position on the facet.