Hydrogen bond structure of liquid water confined in nanotubes

2019-11-08 07:59:18

water bond potential hydrogen nanotubes

责任者: Gordillo, M.C.;Marti, J. 单位: Dept. de Fisica i Enginyeria Nucl., Univ. Politecnica de Catalunya, Barcelona, Spain 来源出处: Chemical Physics Letters(Chem. Phys. Lett. (Netherlands)),2000/10/27,329(5-6):341-5 摘要: The effects of confinement in nanotubes on the hydrogen bond structure of liquid water are studied by molecular dynamics simulation. Water has been described by means of a flexible version of the SPC potential of Berendsen et al. (1981, 1984). The carbon nanotube is modeled by a soft potential wall of the Lennard-Jones type. Our results indicate that the averaged number of hydrogen bonds decreases when we compare with bulk water and it is roughly independent of the tube radius excepting for very narrow tubes, which suffer a dramatic destruction of the H-bond network. The comparison with rigid cylinders indicates that this is a pure confinement effect 关键词: carbon nanotubes;digital simulation;hydrogen bonds;Lennard-Jones potential;liquid structure;molecular dynamics method;water;hydrogen bond structure;liquid water;C nanotubes;molecular dynamics simulation;SPC potential;soft potential wall;carbon nanotube;Lennard-Jones type potential;hydrogen bonds;bulk water;tube radius;H-bond network destruction;rigid cylinders;pure confinement effect;atomic density profile;carbon nanotubes;H2O;C