Cited Article: Maibaum, L. A coarse-grained model of water confined in a hydrophobic tube
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Title:
A one-dimensional dipole lattice model for water in narrow nanopores
Authors:
Kofinger, J; Hummer, G; Dellago, C
Author Full Names:
Koefinger, Juergen; Hummer, Gerhard; Dellago, Christoph
Source:
JOURNAL OF CHEMICAL PHYSICS 130 (15): Art. No. 154110 APR 21 2009
Language:
English
Document Type:
Article
Author Keywords:
chemical potential; lattice theory; liquid structure; Monte Carlo methods; nanoporous materials; water
KeyWords Plus:
CARBON NANOTUBE MEMBRANES; PROTON CONDUCTION; MASS-TRANSPORT; ION-TRANSPORT; SIMULATIONS; PROTEINS; CHANNELS; BEHAVIOR
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.
Reprint Address:
Kofinger, J, Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna, Austria.
Research Institution addresses:
[Koefinger, Juergen; Dellago, Christoph] Univ Vienna, Fac Phys, A-1090 Vienna, Austria; [Hummer, Gerhard] NIDDKD, Phys Chem Lab, NIH, Bethesda, MD 20892 USA
E-mail Address:
christoph.dellago@univie.ac.at
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Cited Reference Count:
32
Times Cited:
0
Publisher:
AMER INST PHYSICS; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
Subject Category:
Physics, Atomic, Molecular & Chemical
ISSN:
0021-9606
DOI:
10.1063/1.3106223
IDS Number:
437KL
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