Simulation of the Surface Properties of Molecular Crystals


The surface structure of molecular crystals is of interest for several applications, such as the crystallization of pharmaceutical compounds or the properties of thin films for organic electronics. Unlike inorganic solids, such as ionic or semiconductor crystals, molecular solids generally show no reconstructions and little relaxation at the surface. However, molecular motions at the surface and within the bulk of the crystals may be significantly different in this case. Computer simulation by Molecular Dynamics (MD) is a useful complement to experimental investigations by methods such as AFM (Atomic Force Microscopy), which can hardly detect these effects. Our group has applied it to the investigation of molecular crystal surfaces. We have also implemented a method for the calculation of surface free energies, which are not readily measured experimentally. The method, which employs the technique of "thermodynamic integration", requires significant computer resources.

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