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Effect of Hydrophobic Silicon Substrate on the Ice Formation at Different Temperatures

Abstract

This work investigates the effect of silicon substrate and temperature on ice formation through molecular dynamics simulations. It was found that silicon substrate accelerates the ice formation rate. Depending on the temperatures of the systems, the formation rate can be accelerated or decelerated. The obtained results showed that, as the temperature increased from the lowest temperature 100 K to the highest temperature 220 K, the number of water molecules transformed into ice decreased. We found that the hydrophobic property of silicon is not a barrier to approaching ice formation. The high correlation between Si and the hydrogen atoms of water molecules stimulated the ice formation on the surface of silicon and allowed the formation of amorphous ice directly on the surface of silicon. The temperature effect on ice formation distinguished two different behaviours, one from 100 K to 180 K and the second above 180 K. These behaviours were related to the temperature at which amorphous ice is stable. The average number of hydrogen bonds and their lifetime are in parallel with the number density profiles that can best explain how silicon affects ice formation. The coordination number of water molecules increased with the decrease of the temperature of the silicon substrate, which means that bigger ice clusters were found. The ice molecules formed near the silicon substrate are more recognized than in bulk. To better understand these effects, bulk systems were used as comparative systems.

Doaa Saayed

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