Adsorption in one-dimensional channels arranged in a triangular structure: Theory and Monte Carlo simulations

M. DÁVILA; P. M. PASINETTI; F. NIETO; RAMIREZ PASTOR A. J.

PHYSICA A - STATISTICAL AND THEORETICAL PHYSICS

ELSEVIER SCIENCE BV

Año: 2007 vol. 385 p. 221 - 232

0378-4371

Adsorption thermodynamics of interacting particles adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure is studied through Bragg–Williams approximation (BWA), Monte Carlo (MC) simulations and the recently reported Effective Substates approximation (ESA) [J.L. Riccardo, G. Zgrablich, W. A. Steele, Appl. Surf. Sci. 196 (2002) 138]. Two kinds of lateral interaction energies have been considered: (1) wL, interaction energy between nearestneighbor particles adsorbed along a single channel and (2) wT , interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transversal interactions ðwT40Þ, for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kBT=wT (being kB the Boltzmann constant) and wL=wT . Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases. wL, interaction energy between nearestneighbor particles adsorbed along a single channel and (2) wT , interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transversal interactions ðwT40Þ, for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kBT=wT (being kB the Boltzmann constant) and wL=wT . Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases. wT , interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transversal interactions ðwT40Þ, for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kBT=wT (being kB the Boltzmann constant) and wL=wT . Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases. ðwT40Þ, for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kBT=wT (being kB the Boltzmann constant) and wL=wT . Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases. kBT=wT (being kB the Boltzmann constant) and wL=wT . Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases. wL=wT . Comparisons between analytical data and MC simulations are performed in order to test the validity of the theoretical models. Appreciable differences can be seen for the different approximations, ESA being the most accurate for all cases.