Multiscale Modeling and Experimental Validation of Solvent-Mediated Crystal Morphology Control in Sr(OH) 2 ·8H 2 O for Industrial Crystallization Processes

Precise control of Sr(OH)2·8H2O crystal morphology is critical for industrial crystallization. This study constructed a multiscale research framework combining simulation and experiment to address the unclear solvent adsorption regulation mechanism of inorganic salt crystals. We first predicted the vacuum crystal habit via the Attachment Energy model, and realized in-situ observation and three-dimensional (3D) reconstruction of crystal growth by binocular stereo vision. A Modified Attachment Energy model was established to quantify water molecule adsorption on key crystal faces at the atomic level, revealing that solvent-specific adsorption inhibits the growth of (102) and (200) faces, leading to a tabular morphology dominated by (002) faces. This work clarifies the solvent-mediated morphology control mechanism that strong specific adsorption of water molecules on crystal facets occupies growth sites and induces steric hindrance, and it provides a theoretical basis for the precise regulation of inorganic salt crystal morphology.