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Predicting the Effects of Temperature on the Water Wettability of the Mg/MgO Surface through Atomistic Simulations

Based on the SPC/E and the CLAYFF force field, the effects of temperature on water wettability of the MgO surface have been studied using molecular dynamics simulations. Surprisingly, the contact angle of a water droplet on the MgO surface is not a linear function of temperature. To further probe this phenomenon, we obtain the radial distribution functions, atomic density profiles, the orientation of OH bonds and hydrogen bond network in the first hydration layer at different temperatures. We find that the atomic structures change abruptly as temperature increases in the first hydration layer. In order to discover the governing factors, we investigate the reason why hydrogen bonds decrease as temperature rises and analyze its effects on the water wettability of the MgO surface.