Effect of organic solvents on calcium minodronate crystal morphology in aqueous solution: an experimental and theoretical study.

The influence of nine organic solvents on the crystal morphology of calcium minodronate (Ca(Min) 2 ) was investigated by experimental investigations and molecular simulations. Hirshfeld analysis was used to reveal the intermolecular interactions, and the modified attachment energy (AE) model was applied to constructing the Ca(Min) 2 -organic-water model in different organic-water solvents. The surface structure and the mass density profile were demonstrated and analyzed. The results showed that there were different adsorption conditions in different organic-water solvents. Furthermore, it was found that the (2 0 0)/(1 1 0) side ratio of Ca(Min) 2 crystal had a linear relationship with the volume of organic solvent and had a certain correlation with some solvent properties. It is believed that the research developed in this work could have a promising application in prediction of Ca(Min) 2 crystal morphology and could give guidance in the selection of organic solvents to control the desirable crystal morphology.