Abstract
The influence of saturated alcohols on calcium minodronate (Ca(Min)2) crystal morphology was studied with a combination of crystal growth experiments and molecular simulations. The modified attachment energy (AE) model was used for the construction of Ca(Min)2-alcohol-water model to reveal the crystal-solvent interactions. The interfacial configuration and the mass density profile were illustrated for analysis. The results indicated that there were varied adsorption behaviors in various alcohol-water solvents. Moreover, it was noted that the (200)/(110) side ratio of crystal morphology had basiclinearity with the volume of alcohols and had a certain correlation with alcohol properties. This research would have a prospective application in predicting Ca(Min)2 crystal morphology and could offer an instruction in selecting and adding alcohols to regulate the target crystal morphology.
Published Version
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