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Darjani S, Koplik J, Pauchard V. Extracting the equation of state of lattice gases from random sequential adsorption simulations by means of the Gibbs adsorption isotherm. Phys Rev E. 2017;96(5):052803doi: 10.1103/PhysRevE.96.052803.
Darjani, S., Koplik, J., & Pauchard, V. (2017). Extracting the equation of state of lattice gases from random sequential adsorption simulations by means of the Gibbs adsorption isotherm. Physical review. E, 96(5), 052803. https://doi.org/10.1103/PhysRevE.96.052803
Darjani, Shaghayegh, et al. "Extracting the equation of state of lattice gases from random sequential adsorption simulations by means of the Gibbs adsorption isotherm." Physical review. E vol. 96,5 (2017): 052803. doi: https://doi.org/10.1103/PhysRevE.96.052803
Darjani S, Koplik J, Pauchard V. Extracting the equation of state of lattice gases from random sequential adsorption simulations by means of the Gibbs adsorption isotherm. Phys Rev E. 2017 Nov;96(5):052803. doi: 10.1103/PhysRevE.96.052803. Epub 2017 Nov 17. PMID: 29347728.
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Phys Rev E. 2017 Nov;96(5):052803. doi: 10.1103/PhysRevE.96.052803. Epub 2017 Nov 17.

Extracting the equation of state of lattice gases from random sequential adsorption simulations by means of the Gibbs adsorption isotherm.

Physical review. E

Shaghayegh Darjani, Joel Koplik, Vincent Pauchard

Affiliations

  1. Energy Institute and Department of Chemical Engineering, City College of the City University of New York, New York, New York 10031, USA.
  2. Benjamin Levich Institute and Department of Physics, City College of the City University of New York, New York, New York 10031, USA.

PMID: 29347728 DOI: 10.1103/PhysRevE.96.052803

Abstract

An alternative approach for deriving the equation of state for a two-dimensional 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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