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

J Chem Phys. 2009 Apr 21;130(15):154110. doi: 10.1063/1.3106223.

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.

Publication types

  • Research Support, N.I.H., Intramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Models, Chemical*
  • Models, Molecular
  • Molecular Conformation
  • Monte Carlo Method
  • Nanostructures / chemistry*
  • Porosity
  • Protons
  • Water / chemistry*

Substances

  • Protons
  • Water