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Toward an equation of state for water inside carbon nanotubes

Sadeghi, M ; Sharif University of Technology | 2012

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  1. Type of Document: Article
  2. DOI: 10.1021/jp211647e
  3. Publisher: American Chemical Society , 2012
  4. Abstract:
  5. Water inside carbon nanotubes as an example of nanoconfined water has gained noticeable attention, in both theoretical and applied aspects. Molecular simulation has played a major role in the studies in this field. Yet, there is a need for systematic study of simulation results and compilation of scientifically reliable predictive relations. Here we present Monte Carlo simulations of water inside carbon nanotubes with different radii. An equation of state which was derived on the basis of the extended Lennard-Jones (12,6,3) as the effective pair potential is chosen for the system of water inside the carbon nanotubes. The equation of state is modified to take the effects of anisotropic pressure tensor into account. Using the simulation results, the applicability of this equation of state for water inside the carbon nanotubes is studied and the parameters of the equation of state for this system are obtained
  6. Keywords:
  7. Monte Carlo methods ; Anisotropic pressure ; Effective pair potentials ; Equation of state ; Lennard Jones ; Molecular simulations ; Monte Carlo Simulation ; Systematic study ; Carbon nanotubes
  8. Source: Journal of Physical Chemistry B ; Volume 116, Issue 16 , April , 2012 , Pages 4943-4951 ; 15206106 (ISSN)
  9. URL: http://pubs.acs.org/doi/abs/10.1021/jp211647e