Water structures inside and outside single-walled carbon nanotubes under perpendicular electric field.pdfVIP

Appl. Math. Mech. -Engl. Ed., 35(1), 1–12 (2014) Applied Mathematics DOI 10.1007/s10483-014-1767-6 and Mechanics c Shanghai University and Springer-Verlag Berlin Heidelberg 2014 (English Edition) Water structures inside and outside single-walled carbon nanotubes under perpendicular electric field∗ Zhen XU ( )1,2,3 , Guo-hui HU ()1,2,3 , Zhi-liang WANG ()1,2,3 , Zhe-wei ZHOU ()1,2,3 (1. Shanghai Institute of Applied Mathematics and Mechanics, Shanghai University, Shanghai 200072, P. R. China; 2. Modern Mechanics Division, E-Institutes of Shanghai Universities, Shanghai 200072, P. R. China; 3. Shanghai Key Laboratory of Mechanics in Energy and Environmental Engineering, Shanghai 200072, P. R. China) Abstract The structures of water inside and outside (6,6), (8,8), and (10,10) single- walled carbon nanotubes (SWCNTs) under an electric field perpendicular to the tube axis are investigated by molecular dynamics simulations. The results show that dipole reorientation induced by electric field plays a significant role on the structures of confined water inside and outside SWCNTs. Inside SWCNTs, the average water occupancy and the average number of hydrogen bonds (H-bonds) per water molecule decrease as the electric intensity increases. Because the field intensity is sufficiently strong, the initial water structures inside the SWCNTs are destroyed, and the isolated water clusters are found. Out