Transport properties of lattice fluid with SALR-potential on a simple square lattice

Abstract

The transport properties of the lattice fluid with the attraction interaction between the nearest and repulsion interaction between the next-next-nearest neighbours on the square lattice are investigated. Computer simulation by the Monte Carlo method of the diffusion process in the specified system has been realised. The jump and tracer diffusion coefficients were determined. The dependence of the diffusion coefficients versus the concentration of adparticles and the interaction parameter of the model is investigated. The activation energy of jump and tracer diffusion determined. The possibility of estimating the jump diffusion coefficient of the lattice fluid with competing interactions using the Zhdanov’s relation on the base of information on the equilibrium properties of the system and the diffusion coefficient of a Langmuir (non-interacting) lattice gas is shown. In the future, it is planned to use the obtained results to study transport processes in 3D lattice systems which is suitable for describing the processes of mass or charge transfer in the volumes of solids.

Equilibrium properties of the lattice fluid with the repulsion between the nearest neighbors on the two-level lattice with nonrectangular geometry

“…The phase diagram of the system is shown in figure 5. The phase diagram turns out to be much narrower compared to the system with attractive interaction [33]. In general, it can be noted that the thermodynamic characteristics do not qualitatively reveal the new properties in comparison with a similar system with the attraction of the nearest neighbors.…”

“…Comparison of the results of analytical calculations and modelling showed that the parameter 𝜆 included in relation (4.2), which ensures the equality of the critical parameters of the system found during its modelling and calculated within the framework of the diagram approximation, is equal to 1.10308. It can be noted that its value differs very insignificantly from the analogous value obtained for a system with attraction between nearest neighbors [33]. The isotherms of the chemical potential calculated for temperatures above and below the critical temperature 𝑇 𝑐 are show in figure 3.…”

“…At the same time, the critical parameter of the system turns out to be equal to the critical parameter of the similar system with attraction between particles [33] 𝛽 4) and 2.00 (5). The solid lines represent the DA results, the full symbols are the MC simulation data.…”

“…For example, the order parameter is much larger than for the fluid with attraction between particles [33], and decreases monotonously with increasing temperature. In this case, in contrast to the one-level system [22], the order parameter turns out to be nonzero even at temperatures above the critical one.…”