RT Journal Article
T1 Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains
A1 Jiménez Blas, Felipe
A1 Moreno-Ventas Bravo, Ignacio
A1 Míguez Díaz, José Manuel
A1 Martínez Piñeiro, Manuel
A1 González MacDowell, Luis
AB We have obtained the interfacial properties of short rigid-linear chains formed from tangentially bonded Lennard-Jones monomeric units from direct simulation of the vapour-liquid interface. The full long-range tails of the potential are accounted for by means of an improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264–6269 (2006)] proposed recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] valid for spherical as well as for rigid and flexible molecular systems. Three different model systems comprising of 3, 4, and 5 monomers per molecule are considered. The simulations are performed in the canonical ensemble, and the vapor-liquid interfacial tension is evaluated using the test-area method. In addition to the sur- face tension, we also obtain density profiles, coexistence densities, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the chain length and rigidity on these properties. According to our results, the main effect of increasing the chain length (at fixed temperature) is to sharpen the vapor-liquid interface and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases and the sur- face tension increases as the molecular chains get longer. The surface tension has been scaled by critical properties and represented as a function of the difference between coexistence densities relative to the critical density.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2012
FD 2012
LK http://hdl.handle.net/10272/17395
UL http://hdl.handle.net/10272/17395
LA eng
NO Blas, F. J., Moreno-Ventas Bravo, Míguez, J. M., Piñeiro, M. M., MacDowell, L. G.: "Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains", The Journal of Chemical Physics 137, 084706-1/084706-11 (2012), DOI: 10.1063/1.4746120
NO The authors would like to acknowledge helpful discus- sions with F. J. Martínez-Ruiz, E. de Miguel, C. Vega, and A. Galindo. This work was supported by Ministerio de Ciencia e Innovación (MICINN, Spain) through Grant Nos. FIS2010- 14866 (F.J.B.), FIS2009-07923 (J.M.M. and M.M.P.) and FIS2010-22047-C05-05 (L.G.M.D.). J.M.M. also acknowledges Ministerio de Ciencia e Innovación for the FPU Grant with reference AP2007-02172. Further financial support from Proyecto de Excelencia from Junta de Andalucía (Grant No. P07-FQM02884), Consellería de Educacion e Ordenacion Universitaria (Xunta de Galicia), Comunidad Autónoma de Madrid (Grant No. MODELICO-P2009/EPS-1691), and Universidad de Huelva are also acknowledged.
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026