S. Khoshkhoo et J. Anwar, STUDY OF THE EFFECT OF SOLVENT ON THE MORPHOLOGY OF CRYSTALS USING MOLECULAR SIMULATION - APPLICATION TO ALPHA-RESORCINOL AND N-N-OCTYL-D-GLUCONAMIDE, Journal of the Chemical Society. Faraday transactions, 92(6), 1996, pp. 1023-1025
Citations number
24
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
The interaction of water as a solvent on selected faces of crystals of
N-n-octyl-D-gluconamide and alpha-resorcinol has been examined using
the Monte Carlo molecular simulation technique. The interaction energi
es for N-n-octyl-D-gluconamide are in good agreement with the experime
ntally observed contact angles, and indicate that a favourable interac
tion between the solvent and a crystal face is consistent with observe
d slow growth. For alpha-resorcinol, the interaction energies for the
two faces studied are similar even though one of the faces is known to
grow considerably faster in water than the other. Examination of the
structural features revealed that at the (011) interface (the slow-gro
wing face) the water is incorporated into pocket-like grooves. This su
ggests that the low growth rate of the (011) face is due to the strong
and specific interactions of water at these pockets rather than a gen
eral non-specific interaction. These simulations indicate that in pred
icting the effect of solvent on the morphology, one needs to consider
not only the non-specific interaction of the solvent with the face but
also any possible specific interactions.