Single-file water as a one-dimensional Ising model

Autor(en)

Jürgen Köfinger, Christoph Dellago

Abstrakt

We show that single-file water in nanopores can be viewed as a one-dimensional (1D) Ising model, and we investigate, on the basis of this, the static dielectric response of a chain of hydrogen-bonded water molecules to an external field. To achieve this, we use a recently developed dipole lattice model that accurately captures the free energetics of nanopore water. In this model, the total energy of the system can be expressed as the sum of the effective interactions of chain ends and orientational defects. Neglecting these interactions, we essentially obtain the 1D Ising model, which allows us to derive analytical expressions for the free energy as a function of the total dipole moment and for the dielectric susceptibility. Our expressions, which agree very well with simulation results, provide the basis for the interpretation of future dielectric spectroscopy experiments on water-filled nanopore membranes.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

National Institute of Diabetes and Digestive and Kidney Diseases

Journal

New Journal of Physics

Band

12

Anzahl der Seiten

17

ISSN

1367-2630

DOI

https://doi.org/10.1088/1367-2630/12/9/093044

Publikationsdatum

2010

Peer-reviewed

Ja

ÖFOS 2012

103036 Theoretische Physik, 103009 Festkörperphysik, 104022 Theoretische Chemie, 103029 Statistische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/72465615-b751-4681-be53-56e9eb64d44d