Cluster-exact approximation applied to adsorption with non-additive lateral interactions
| Autor: | A.J. Ramirez-Pastor, F.O. Sanchez-Varretti, F. Bulnes |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Statistics and Probability
Physics Surface (mathematics) Coordination sphere Ciencias Físicas Monte Carlo method Atom (order theory) Function (mathematics) State (functional analysis) Condensed Matter Physics 01 natural sciences ADSORPTION ISOTHERMS EQUILIBRIUM THERMODYNAMICS AND STATISTICAL MECHANICS 010305 fluids & plasmas 0103 physical sciences Cluster (physics) LATTICE-GAS MODELS Statistical physics Configuration space MONTE CARLO SIMULATIONS 010306 general physics NON-ADDITIVE LATERAL INTERACTIONS CIENCIAS NATURALES Y EXACTAS Física de los Materiales Condensados |
| Zdroj: | Physica A: Statistical Mechanics and its Applications. 518:145-157 |
| ISSN: | 0378-4371 |
| Popis: | The adsorption of single particles with non-additive lateral interactions has been studied by combining Monte Carlo (MC) simulations and theoretical modeling. The traditional assumption of additive lateral interactions is replaced with a more general one including non-pairwise interactions. It is assumed that the energy linking a certain atom with any of its nearest neighbors strongly depends on the state of occupancy in the first coordination sphere of such an adatom. Two theoretical models have been used in the present study: (i) the first, which we called cluster-exact approximation (CA), is based on exact calculations of configurations on finite cells. An efficient algorithm allows us to calculate the detailed structure of the configuration space for m = l×l cells; and (ii) the second is a generalization of the classical quasi-chemical approximation (QCA) in which non-additive lateral interactions have been included. The process is monitored by following the surface coverage as a function of the chemical potential (adsorption isotherm). Results from CA and QCA are compared with MC simulations. A good agreement is obtained between theoretical and MC results, with CA being the most accurate approximation in all cases. This finding supports the validity of the exact counting of states on finite cells as a starting point to predict the behavior of a system governed by non-additive lateral interactions. Fil: Sanchez Varretti, Fabricio Orlando. Universidad Tecnológica Nacional; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina Fil: Bulnes, Fernando Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina |
| Databáze: | OpenAIRE |
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