MORPHOLOGY CONTROL PER COMPUTER: PRESENT AND FUTURE. F.J.J. Leusen, Molecular Simulations Inc., 240/250 The Quorum, Barnwell Road, Cambridge CB5 8RE, United Kingdom

Although the ability to predict crystal morphology was established several decades ago, there is still no reliable and generally applicable computational approach to predict, quantitatively, the effects of the growth medium on crystal morphology (e.g., effects of solvents, additives, impurities, etc.).

Procedures to accurately evaluate the effect of a solvent or additive on morphology exist [e.g., 1], but they are extremely complicated and not yet automated; application requires a lot of time and expertise. Some of these procedures will be discussed and illustrated with application examples.

The incorporation of these procedures into existing computational approaches to predict morphology is now becoming feasible due to the compute power of modern computers and the development of new algorithms. An automated computational tool to predict the effect of solvents and additives on the morphology of both organic and inorganic crystalline solids can thus be envisioned - possible approaches and pitfalls will be discussed.

[1] X.Y. Liu, E.S. Boek, W.J. Briels and P. Bennema, Nature, 374:342 (1995)