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In this study, the crystal morphology of LiOH·H 2 O in different solvents was predicated through molecular dynamics (MD) simulation. Modified attachment energy (MAE) model was to predict the crystal morphology by calculating the relative growth rate of LiOH·H 2 O in H 2 O, CH 3 CH 2 OH, and CH 3 CH 2 OH/H 2 O mixed solvent system. The molecular force between the crystal face and the solvent was also analyzed. The calculated results indicate that the main growth surfaces of LiOH·H 2 O are (1 1 0), (0 0 1), (1 1 − 1), and (2 0 − 1) faces. The crystal habit of LiOH·H 2 O in the solvent H 2 O is bulky with a regular shape and a small aspect ratio. The crystal habit of LiOH·H 2 O in the solvent CH 3 CH 2 OH is rhombus, with the most important growth surface of (1 1 0) and an aspect ratio of 1.978. The mixed solvents of CH 3 CH 2 OH/H 2 O with different mass ratios (1:1, 1:3, 3:1) affect the morphology of LiOH·H 2 O. With the increase of CH 3 CH 2 OH content, the exposed area of (2 0 − 1) face tends to be smaller gradually, while the surface of (1 1 0) face was constantly apparent. The mass ratio of 3:1 results in the disappearance of the (2 0 − 1) face. Calculation results using the radial distribution function (RDF) between the crystal face and the solvent CH 3 CH 2 OH or H 2 O show that the long-range electrostatic force is dominant in the interaction between atoms, and a weak Van Der Waals force emerges.

Crystal morphology of LiOH·H 2 O in different solvents by molecular dynamics simulation