Prediction of energetic surface interaction of aspirin-aspirin crystals using grid-based search method

Shape and morphology of crystals is needed to be identified to make sure the crystals produce are the good crystals. Other than that, crystal is tends to agglomerated which will affect the production in industries. Thus, energy interaction studies were done to overcome this problem. Therefore, computational method was used to predict the morphology and surface energy interaction for aspirin crystal. In this research, HABIT98 program was used to predict the morphology of aspirin crystal and SYSTSEARCH program to predict the surface energy interaction of aspirin facet to aspirin molecule. As the result from this research, lattice energy for three different types of charges was obtain. Lattice energy from PM3 charges have nearest value compare with computational method done by Hammond et al which was -27.39 kcal/mol. Other than that, face of aspirin that have high surface energy interaction was (100). This due to this faces can form hydrogen bond with other molecules which hydrogen bond will give strong interaction and resulting in high surface energy.