2023/09/26 by Michael Zimmermann, Martin Oettel, Zimmermann, Michael +1 · 1 citation
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #Surface Chemistry and Catalysis #Theoretical and Computational Physics
paper · pdf · doi:10.48550/arxiv.2309.14881
openalex publication_date 2023/09/26 · openalex created_date 2023/09/29 · openalex updated_date 2026/07/28
Using classical density functional theory, we study the behavior of dimers, i.e. hard rods of length L=2, on a two-dimensional cubic lattice. For deriving a free energy functional, we employ Levy's prescription which is based on the minimization of a microscopic free energy with respect to the many-body probability under the constraint of a fixed density profile. Using that, we recover the functional originally found by Lafuente and Cuesta and derive an extension. With this extension, the free energy functional is exact on cavities that can hold at most two particles simultaneously. The new functional improves the prediction of the free energy in bulk as well as in highly confined systems, especially for high packing fractions, in comparison to that of Lafuente and Cuesta.