Thermodynamics of symmetric dimers: lattice density functional theory predictions and simulations.
A new lattice density functional theory (DFT) approach is proposed for symmetric dimers taking into account all possible configurations for molecules adjacent to a central dimer. Comparison with Monte Carlo simulations shows significant improvement of the proposed model compared to previously developed version of lattice DFT for dimers. It is shown that the new model gives accurate analytical solutions over a wide range of densities and temperatures. Phase transitions in dimers are analyzed and fundamental differences between dimers and monomers are discussed.
Chen
Y
Y
Department of Chemical and Biomolecular Engineering, The Johns Hopkins University, Baltimore, Maryland 21218, USA.
Aranovich
G L
GL
Donohue
M D
MD