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

作者：Koefinger Juergen; Hummer Gerhard; Dellago Christoph

来源：Journal of Chemical Physics, 2009, 130(15): 154110.

DOI：10.1063/1.3106223

• chemical potential
• lattice theory
• liquid structure
• Monte Carlo methods
• nanoporous materials
• water

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.

• 出版日期2009-4-21