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Pigment Yellow 181 is an industrially important reddish yellow pigment. The pigment usually crystallizes in thin needles. With a special additive a plate-like morphology can be obtained.[1] The platelets are arranged into a porous microsphere structure. Molecular modelling was used to study the influence of the additive on the pigment morphology. The adsorption enthalpies of a fragment of the additive on several crystal faces were calculated. The calculations show that the additive adsorbs preferably on one face and also blocks the growth in the needle direction. In consequence the pigment crystallizes not in thin needles but in plates. [1] Y. Ma, G. Mehltretter, C. Plueg, N. Rademacher, M. U. Schmidt, H. Coelfen, in preparation.

Simulation on morphology-controlling additives on Pigment Yellow 181, C25H21N7O5

Simulation on morphology-controlling additives on Pigment Yellow 181, C₂₅H₂₁N₇O₅