A new model for lattice systems

Journal Article · Tue Oct 01 04:00:00 EDT 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.472507· OSTI ID:385650

Aranovich, G L; Donohue, M D ^[1]

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1. Department of Chemical Engineering, The Johns Hopkins University, Baltimore, Maryland 21218 (United States)

A new model is derived for lattice systems (lattice gas and binary mixtures of monomers). This model is based on a generalization to three dimensions of the Ono{endash}Kondo equations for the density profile near a flat surface. The internal energy is calculated and compared with previous models. Unlike many previous theories, this new model has the correct limiting behavior at infinite dilution, at high densities, when the interchange energy goes to zero and for the lattice gas. In addition, it displays the correct behavior for systems with very strong interactions (such as hydrogen bonds) in that it predicts that the energy saturates to a constant value at a low density. For one-component, monomer systems, the new theory also describes simulation data for square-well (off-lattice) molecules better than previous theories. {copyright} {ital 1996 American Institute of Physics.}

• DOE Contract Number: FG02-87ER13777
• OSTI ID: 385650
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 105; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
BINARY MIXTURES
CHEMICAL BONDS
COORDINATION NUMBER
INTERNAL ENERGY
LATTICE FIELD THEORY
LATTICE GAS
SIMULATION
THREE-DIMENSIONAL CALCULATIONS