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

Autor(en)

Jürgen Köfinger, G Hummer, Christoph Dellago

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

National Institutes of Health (NIH)

Journal

Journal of Chemical Physics

Band

130

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.3106223

Publikationsdatum

2009

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/88a9b7e9-1411-4138-a52e-1a015e835d8d