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