The Proceedings of the Fluids engineering conference
Online ISSN : 2424-2896
2010
Session ID : 0301
Conference information
0301 Proton transport in hydrogen bond network of confined water
Nobuya MiyoshiIkuya KinefuchiTakashi TokumasuShu TakagiYoichiro Matsumoto
Author information
CONFERENCE PROCEEDINGS FREE ACCESS

Details
Abstract
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 evaluated the enhancement of Grotthuss mechanism by counting the number of hopping events in confined and bulk water. The number in confined water 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.
Content from these authors
© 2010 The Japan Society of Mechanical Engineers
Previous article Next article
feedback
Top