RT Journal Article
T1 On interfacial tension calculation from the test-area methodology in the grand canonical ensemble
A1 Míguez Díaz, José Manuel
A1 Martínez Piñeiro, Manuel
A1 Moreno-Ventas Bravo, Ignacio
A1 Jiménez Blas, Felipe
AB 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.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2012
FD 2012
LK http://hdl.handle.net/10272/17385
UL http://hdl.handle.net/10272/17385
LA eng
NO Míguez, J. M., Piñeiro, M. M., Moreno-Ventas Bravo, A. I., Blas, F. J.: "On interfacial tension calculation from the test-area methodology in the grand canonical ensemble", The Journal of Chemical Physics 136, 114707-1/114707-8 (2012), DOI: 10.1063/1.3694533
NO The authors would like to acknowledge helpful discussions with B. Mendiboure. This work was supported by Ministerio de Ciencia e Innovación (MICINN, Spain) through Grant Nos. FIS2010-14866, FIS2009-07923, and FPU Ref. AP2007-02172 (J.M.M.). Further financial support from Proyecto de Excelencia from Junta de Andalucía (Grant No. P07-FQM02884) and Universidad de Huelva are also acknowledged.
DS Repositorio Institucional de la Universidad de Huelva
RD 31 may 2026