Hydration Simulations of a Carbon Nanotube, Immersed in Water, according to the 3-Attractor Water Model

Hydration Simulations of a Carbon Nanotube, Immersed in Water, according to the 3-Attractor Water Model

MC simulations of a set of zigzag ((9,0)-(14,0)) and armchair ((6,6)-(10,10))carbon nanotubes immersed in water have been carried out in an NpT-ensemble (512 watermolecules, p=1 bar, T=298 K). Intermolecular interactions were described by BMWpotential according to which, besides the well-known linea...

Full description

Bibliographic Details
Main Authors: Francis F. Muguet, Svetlana Davletbaeva, Yuri Bushuev
Format: Article
Language:English
Published: MDPI AG 2005-04-01
Series:Sensors
Subjects:
water
water structure
carbon nanotube
hydration
H-bonds
Monte-Carlo simulation
intermolecular interactions
water potential.
Online Access:http://www.mdpi.com/1424-8220/5/4/139/

Internet

http://www.mdpi.com/1424-8220/5/4/139/

Similar Items