Molecular Modeling Applications in Crystallization

Abstract

Crystallization is an extremely important process with extensive industrial applications including, but not limited to, the manufacture of electronics, explosives, fine chemicals, and pharmaceuticals. As such, controlling both crystal shape and crystal structure is vital for the production of high-quality products with desirable properties. However, the processes that govern crystallization, crystal growth, and crystal nucleation are not well understood at present. This is due in part to the limitations of experimental techniques in studying such processes because of the small number of molecules, often tens or hundreds, involved. Furthermore, experimental strategies for identifying and analyzing crystal structures (which may have serious implications in terms of intellectual property rights) and controlling crystal shape are not always successful in yielding the optimal product and often can be costly and time consuming.