Ordering-Induced Fast Diffusion of Nanoscale Water Film on Graphene

被引:49
作者
Park, Jae Hyun [1 ]
Aluru, N. R. [1 ]
机构
[1] Univ Illinois, Dept Mech Sci & Engn, Beckman Inst Adv Sci & Technol, Urbana, IL 61801 USA
基金
美国国家科学基金会;
关键词
MOLECULAR-DYNAMICS; SINGLE-PARTICLE; LIQUID WATER; SIMULATION; NANOTUBES; HYDROGEN; CONFINEMENT; CRYSTALS; SYSTEMS; EWALD;
D O I
10.1021/jp907512z
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We show that ordering in nanoscale water film on a hydrophobic surface gives rise to fast diffusion of water. Specifically, as the surface coverage of water increases, the diffusion coefficient of water increases until a critical surface coverage and a further increase in Surface coverage results in a decrease of water diffusion coefficient. For thin nanoscale films that form two layers of waters on a hydrophobic surface, the first layer of water forms a hexagonal structure, very similar to the ice Ih structure, that is independent of the surface coverage. As the surface coverage increases, the ordering of water molecules in the second layer increases and for a critical surface coverage the ordering in the second layer is maximized and the hydrogen bonding between first and second layers is minimal giving rise to fast diffusion. As the Surface coverage further increases, the hydrogen bonding between the first and second layers increases and the diffusion coefficient of water is reduced. This "ordering-induced diffusion enhancement" on hydrophobic Surfaces is contrary to the ordering-induced slow mobility in hydrophobic nanotubes (e.g., in a carbon nanotube).
引用
收藏
页码:2595 / 2599
页数:5
相关论文
共 29 条
[1]   THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].
BERENDSEN, HJC ;
GRIGERA, JR ;
STRAATSMA, TP .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271
[2]   A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions [J].
Bernal, JD ;
Fowler, RH .
JOURNAL OF CHEMICAL PHYSICS, 1933, 1 (08) :515-548
[3]  
Chandra A, 2001, P INDIAN AS-CHEM SCI, V113, P591
[4]   PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS [J].
DARDEN, T ;
YORK, D ;
PEDERSEN, L .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (12) :10089-10092
[5]   Intrinsic ripples in graphene [J].
Fasolino, A. ;
Los, J. H. ;
Katsnelson, M. I. .
NATURE MATERIALS, 2007, 6 (11) :858-861
[6]  
Fletcher N.H., 1970, The Chemical Physics of Ice
[7]  
GUO YJ, 1991, NATURE, V351, P464, DOI 10.1038/351464a0
[8]   CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS [J].
HOOVER, WG .
PHYSICAL REVIEW A, 1985, 31 (03) :1695-1697
[9]   VMD: Visual molecular dynamics [J].
Humphrey, W ;
Dalke, A ;
Schulten, K .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1996, 14 (01) :33-38
[10]   Why are carbon nanotubes fast transporters of water? [J].
Joseph, Sony ;
Aluru, N. R. .
NANO LETTERS, 2008, 8 (02) :452-458