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arXiv · 1711.02794

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

Shaghayegh Darjani·Joel Koplik·Vincent Pauchard
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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.

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Shaghayegh Darjani, Joel Koplik, Vincent Pauchard. 2017-11-08. Extracting the equation of state of lattice gases from Random Sequential Adsorption simulations by means of the Gibbs adsorption isotherm. https://doi.org/10.1103/physreve.96.052803

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