MNM-P4-2 水分子ネットワーク構造におけるプロトン輸送特性の解明(P4 ナノ・マイクロ異相界面センシングと制御)

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In this paper, we present molecular dynamics study of the fast proton transport in water confined between hydroxylated silica surfaces. Empirical valence bond (EVB) method was introduced to our MD simulation system for reproducing Grotthuss mechanism (proton hopping). We counted the number of hopping events in bulk and confined water and found that the hopping frequency in the first layer of water (less than 6 Å from the interface) increases by 4-6 times compared to bulk value, suggesting the enhancement of proton transport. Furthermore, the activation energy of Grotthuss mechanism was calculated from Arrhenius plot for the number of hopping events. As a result, the activation energy decreases from 4.5 kcal/mol in bulk water to 3.4 kcal/mol in confined water, which leads to the fast proton motion.
2010-10-12