On interfacial tension calculation from the test-area methodology in the grand canonical ensemble

• Published in: The Journal of chemical physics 2012-03, Vol.136 (11), p.114707-114707-8
• Main Authors: Míguez, J. M., Piñeiro, M. M., Moreno-Ventas Bravo, A. I., Blas, F. J.
• Format: Article
• Language: English
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.3694533

We propose the extension of the test-area methodology, originally proposed to evaluate the surface tension of planar fluid-fluid interfaces along a computer simulation in the canonical ensemble, to deal with the solid-fluid interfacial tension of systems adsorbed on slitlike pores using the grand canonical ensemble. In order to check the adequacy of the proposed extension, we apply the method for determining the density profiles and interfacial tension of spherical molecules adsorbed in slitlike pore with different pore sizes and solid-fluid dispersive energy parameters along the same simulation. We also calculate the solid-fluid interfacial tension using the original test-area method in the canonical ensemble. Agreement between the results obtained from both methods indicate that both methods are fully equivalent. The advantage of the new methodology is that allows to calculate simultaneously the density profiles and the amount of molecules adsorbed onto a slitlike pore, as well as the solid-fluid interfacial tension. This ensures that the chemical potential at which all properties are evaluated during the simulation is exactly the same since simulations can be performed in the grand canonical ensemble, mimicking the conditions at which the adsorption experiments are most usually carried out in the laboratory.