Multiscale Modelling of Crystallization in Stirred Tank Reactors

Crystallization is used to produce solid form drugs in the pharmaceutical industry. It is important to understand how operating conditions affect the crystallization process because these conditions will impact product quality. The purpose of this project is to develop a computational model that can predict crystallization process performance over a wide range of conditions. The model will help Solid State Pharma Inc. to reduce the number of experiments necessary to optimize their crystallization processes.

Improving the properties of active pharmaceutical ingredients by polymorph, salt and cocrystal screening

Solids exist as crystals, amorphous or subcooled liquids. The degree of crystallinity determines the long range order in a solid phase. Molecules when transferred from the solution to the solid phase may take many different crystal forms (polymorphs, solvates/hydrates, salts, co-crystals). Theoretically, there are 230 space groups describing the diversity of a crystalline material. About two thirds of pharmaceutical small molecules exist in more than one polymorphic solid form. Crystallization of polymorphs still has a touch of art.