The surface docking approach of molecular modeling for prediction of crystal morphology in the presence of additives is further developed in this work. It is modified in order to take into account the influence of supersaturation on the crystal habit. With the introduction of the BCF theory and the 2-D growth mechanism in the above mentioned approach predictions have been carried out for paracetamol and caprolactam crystals, respectively. The verifications by crystals grown from solutions as simulated by the computer model give good agreements.

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