LAUSR

Abstract Agglomeration is a common phenomenon in industrial crystallization. However, the mechanism of agglomeration is still not well understood. In this work, the agglomeration behaviors of cefradine in different solvents were systematically investigated by combining experiment investigations and molecular simulations. Precipitation at the isoelectric point method was used to obtain the ordered agglomerates of cefradine in different solvents. Surface analyses, including Connolly surface area, the roughness of crystal face, and electrostatic potentials, were conducted to qualitatively study the single crystal morphology. The favorable attachment configuration was quantitatively analyzed by calculating the energy change of ten possible attachment configurations and (10−1)/(1 0–1) was found to be the most favorable one. In addition, the attachment angle on the most suitable surface was found to be in the range of 1–8°, which was energetically favored by calculating the total energy of the two attaching surfaces among 0–360°. Finally, a possible growth mechanism based on the oriented attachment theory was proposed to elucidate the formation process of the ordered agglomerates.