Extracting the equation of state of lattice gases from Random Sequential Adsorption simulations by means of the Gibbs adsorption isotherm

Abstract

A novel approach for deriving the equation of state for a 2D lattice gas is proposed, based on arguments similar to those used in the derivation of the Langmuir-Szyszkowski equation of state for localized adsorption. The relationship between surface coverage and excluded area is first extracted from Random Sequential Adsorption simulations incorporating surface diffusion (RSAD). The adsorption isotherm is then obtained using kinetic arguments and the Gibbs equation gives the relation between surface pressure and coverage. Provided surface diffusion is fast enough to ensure internal equilibrium within the monolayer during the RSAD simulations, the resulting equations of state are very close to the most accurate equivalents obtained by cumbersome thermodynamic methods. An internal test of the accuracy of the method is obtained by noting that adsorption RSAD simulations starting from an empty lattice and desorption simulations starting from a full lattice provide convergent upper and lower bounds on the surface pressure.

References in corpus (8)

• Random Sequential Adsorption: From Continuum to Lattice and Pre-Patterned Substrates
• Collectiive Properties of Adsorption-Desorption Processes
• Monte Carlo simulations of 2d hard core lattice gases
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• Density functional theory for nearest-neighbor exclusion lattice gasses in two and three dimensions
• Critical phenomena of the hard-sphere lattice gas on the simple cubic lattice
• A hard-sphere model on generalized Bethe lattices: Statics

Cited by in corpus (4)

• Liquid-Hextic-Solid Phase Transition of a Hard-Core Lattice Gas with Third Neighbor Exclusion
• The freezing phase transition in hard core lattice gases on triangular lattice with exclusion up to seventh next-nearest neighbor
• Hard core lattice gas with third next-nearest neighbor exclusion on triangular lattice: one or two phase transitions?
• Rejection-free cluster Wang-Landau algorithm for hard-core lattice gases