Абстрактный

Predicting crystal growthmorphology ofmolecular crystals

M.K.Singh

Predictingthe growthmorphologyofmolecular crystals is an important step in controlling process parameters in chemical and pharmaceutical industries. Herewe present a computationalmethod to predict growthmorphologyofmolecular crystals, derived frominternal crystal structure.The habit contrlloingenergeticwereobtainedusingfirst- principlesmethod.Our approachtakes intoaccountofmolecularorientationand other internal parameters on growth shape. It also takes into account of surface relaxation, possible reconstructionanddifferent surface terminations of thehabit facets on the growthmorphology. Surface roughness atT= 0 Kis quantified in terms of difference in lateral attachmentenergiesofmolecules infacetÂ’sunitcell.Thegrowth morphologies ofurea and succinic acidwere computed fromthe presentedmodel. The relaxedmorphologies obtained usingHartree-Fockmethod gives an excellent agreementwiththeasgrowncrystals fromvapourphase.