A one-dimensional dipole lattice model for water in narrow nanopores

  • Köfinger J
  • Hummer G
  • Dellago C
  • 29

    Readers

    Mendeley users who have this article in their library.
  • 12

    Citations

    Citations of this article.

Abstract

We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield a transparent physical picture of the energetics of the water chain and permit efficient computer simulations. In the charge representation, the Hamiltonian consists of nearest-neighbor interactions and Coulomb-like interactions of effective charges at the ends of dipole ordered segments. Approximations based on the charge picture shed light on the influence of the Coulomb-like interactions on the structure of nanopore water. We use Monte Carlo simulations to study the system behavior of the full Hamiltonian and its approximations as a function of chemical potential and system size and investigate the bimodal character of the density distribution occurring at small system sizes.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • Jürgen Köfinger

  • Gerhard Hummer

  • Christoph Dellago

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free