Simulation of the Influence Mechanism of Hydrothermal Modification on Magnesium Hydroxide

Abstract To overcome the drawbacks of strong polarity and easy agglomeration of ordinary magnesium hydroxide (MH), hydrothermal modification is customary applied to achieve its excellent dispersion as well as controllable morphology and particle size. In this paper, the influence mechanism of hydrothermal modification is elaborated from microstructure of MH. Structures and surface energy of crystal planes, affinity of water molecules for crystal planes, and crystal growth process are calculated by Materials Studio software. Furthermore, molecular dynamics simulations about solid–liquid interface model of MH and 1 mol L −1 NaOH solution at different temperatures are performed based on the theory of modified attachment energy model. The results indicate that (0 0 1) plane with the smallest surface energy has the strongest thermodynamic stability, equipping modified crystals with lamellar morphology and excellent dispersion. (0 0 1) plane cannot be dissolved easily because of the smallest affinity of water molecules. The magnesium atoms and hydroxyl groups on (1 0 1) plane dissolved are absorbed on (0 0 1) plane, resulting in the large value of I 001 /I 101 in the X‐ray diffraction pattern. The relative growth rate of (1 0 1) plane R 101 decreases with the increasing temperature, explaining why crystals become thicker with raising temperature.