A one-dimensional dipole lattice model for water in narrow nanopores.
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.
Köfinger
Jürgen
J
Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.
Hummer
Gerhard
G
Dellago
Christoph
C
D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity; D011522:Protons; D014867:Water / Q000737:chemistry*
D011522:Protons; D014867:Water