Molecular simulation study of the effect of various additives on salbutamol sulfate crystal habit

Abstract

The effects of polyvinylpyrrolidone (PVP), hydroxypropyl methyl cellulose (HPMC), and lecithin additives on salbutamol sulfate (SS) crystal growth are studied using molecular dynamics (MD) simulation, to provide an insight into the interaction between the additives and SS crystal faces at the atomistic level. The interaction energy between additives and crystal faces is presented. The intermolecular contacts between the additives and the crystal faces are analyzed by calculating the average number of contacts between O atoms of the additives and the H atoms of the first layer of the SS crystal. The mobility of each additive on SS crystal faces is also reported by determining the mean square displacement. Our results suggest that PVP is the most effective among the three additives for the inhibition of SS crystal growth. The methodology used in this study could be a powerful tool for selection of habit-modifying additives in other crystallization systems. © 2011 American Chemical Society.