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

Author(s)
Jürgen Köfinger, G Hummer, Christoph Dellago
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.

Organisation(s)
Computational and Soft Matter Physics
External organisation(s)
National Institutes of Health (NIH)
Journal
Journal of Chemical Physics
Volume
130
ISSN
0021-9606
DOI
https://doi.org/10.1063/1.3106223
Publication date
2009
Peer reviewed
Yes
Austrian Fields of Science 2012
1030 Physics, Astronomy
Portal url
https://ucris.univie.ac.at/portal/en/publications/a-onedimensional-dipole-lattice-model-for-water-in-narrow-nanopores(88a9b7e9-1411-4138-a52e-1a015e835d8d).html