Effect of quantum partial charges on the structure and dynamics of water in single-walled carbon nanotubes

In this work, using quantum partial charges, computed from 6–31G**∕B3LYPdensity functional theory, in molecular dynamics simulations, we found that water inside and single-walled carbon nanotubes with similar diameters but with different chiralities has remarkably different structural and dynamical properties

Chang Y. Won; Sony Joseph; N. R. Aluru

2006

Scholarcy highlights

  • In this work, using quantum partial charges, computed from 6–31G**∕B3LYPdensity functional theory, in molecular dynamics simulations, we found that water inside and single-walled carbon nanotubes with similar diameters but with different chiralities has remarkably different structural and dynamical properties
  • Density functional calculations indicate that tubes with different chiralities have significantly different partial charges at the ends of tubes
  • In the tube, dipole vectors of water molecules at the end of the tube point towards the water reservoir resulting in the formation of an L defect in the center region
  • The waterdiffusion coefficient is found to increase in the presence of the partial charges
  • Water in the partially charged tube has a lower diffusion coefficient compared to that of in the partially charged tube

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