RT Journal Article
T1 Extension of the Test-Area methodology for calculating solid-fluid interfacial tensions in cylindrical geometry
A1 Jiménez Blas, Felipe
A1 Mendiboure, B.
AB We extend the well-known Test-Area methodology of Gloor et al. [J. Chem. Phys. 123, 134703 (2005)], 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 cylindrical pores. The common method used to evaluate the solid-fluid interfacial tension invokes the mechanical relation in terms of the tangential and normal components of the pressure tensor relative to the interface. Unfortunately, this procedure is difficult to implement in the case of cylindrical geometry, and particularly complex in case of nonspherical molecules. Following the original work of Gloor et al., we perform free-energy perturbations due to virtual changes in the solid-fluid surface. In this particular case, the radius and length of the cylindrical pore are varied to ensure constant-volume virtual changes of the solid-fluid surface area along the simulation. We apply the modified methodology for determining the interfacial tension of a system of spherical Lennard-Jones molecules adsorbed inside cylindrical pores that interact with fluid molecules through the generalized 10-4-3 Steele potential recently proposed by Siderius and Gelb [J. Chem. Phys. 135, 084703 (2011)]. We analyze the effect of pore diameter, density of adsorbed molecules, and fluid-fluid cutoff distance of the Lennard-Jones intermolecular potential on the solid-fluid interfacial tension. This extension, as the original Test-Area formulation, offers clear advantages over the classical mechanical route of computational efficiency, easy of implementation, and generality.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2013
FD 2013
LK http://hdl.handle.net/10272/17391
UL http://hdl.handle.net/10272/17391
LA eng
NO Blas, F. J.,Mendiboure, B., "Extension of the Test-Area methodology for calculating solid-fluid interfacial tensions in cylindrical geometry", The Journal of Chemical Physics 138, 134701-1/134701-10 (2013), DOI: 10.1063/1.4795836
NO The authors would like to acknowledge helpful discussions with A. I. Moreno-Ventas Bravo, M. M. Piñeiro, and J. M. Míguez. This work was supported by Acción Integrada España-Francia from Ministerio de Ciencia e In- novación and Picasso Project (Project Nos. FR2009-0056 and PHC PICASSO2010). Further financial support from Proyecto de Excelencia from Junta de Andalucía (Project No. P07-FQM02884), Ministerio de Ciencia e Innovación (Project No. FIS2010-14866), and Universidad de Huelva are also acknowledged.
DS Repositorio Institucional de la Universidad de Huelva
RD 13 jul 2026