PlumX Metrics
Embed PlumX Metrics

Exploring adsorption of water and ions on carbon surfaces using a polarizable force field

Journal of Physical Chemistry Letters, ISSN: 1948-7185, Vol: 4, Issue: 3, Page: 468-474
2013
  • 56
    Citations
  • 0
    Usage
  • 86
    Captures
  • 0
    Mentions
  • 2,290
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    56
  • Captures
    86
  • Social Media
    2,290
    • Shares, Likes & Comments
      2,290
      • Facebook
        2,290

Article Description

Graphene, carbon nanotubes, and fullerenes are of great interest due to their unique properties and diverse applications in biology, molecular electronics, and materials science. Therefore, there is demand for methods that can accurately model the interface between carbon surfaces and their environment. In this Letter we compare results for complexes of water, potassium ion, and chloride ion with graphene, carbon nanotube, and fullerene surfaces using a standard nonpolarizable force field (OPLS-AA), a polarizable force field (OPLS-AAP), density functional theory (DFT), and ab initio theory. For interactions with water, OPLS-AA with the TIP3P or TIP4P water models describes the interactions with benzene (CH) and coronene (C H) well; however, for acenes larger than circumcoronene (CH) and especially for C, the interaction energies are somewhat too weak and polarization is needed. For ions interacting with carbon surfaces, inclusion of polarization is essential, and OPLS-AAP is found to perform well in comparison to the highest-level quantum mechanical methods. Overall, OPLS-AAP provides an accurate and computationally efficient force field for modeling condensed-phase systems featuring carbon surfaces. © 2013 American Chemical Society.

Provide Feedback

Have ideas for a new metric? Would you like to see something else here?Let us know