RT Journal Article
T1 Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains
A1 Jiménez Blas, Felipe
A1 MacDowell, Luis G.
A1 Miguel Agustino, Enrique de
A1 Jackson, George
AB We consider the computation of the interfacial properties of molecular chains from direct simulationof the vapor-liquid interface. The molecules are modeled as fully flexible chains formed fromtangentially bonded monomers with truncated Lennard-Jones interactions. Four different modelsystems comprising of 4, 8, 12, and 16 monomers per molecule are considered. The simulations areperformed in the canonical ensemble, and the vapor-liquid interfacial tension is evaluated using thetest area and the wandering interface methods. In addition to the surface tension, we also obtaindensity profiles, coexistence densities, critical temperature and density, and interfacial thickness asfunctions of temperature, paying particular attention to the effect of the chain length on theseproperties. According to our results, the main effect of increasing the chain length  at fixedtemperature  is to sharpen the vapor-liquid interface and to increase the width of the biphasiccoexistence region. As a result, the interfacial thickness decreases and the surface tension increasesas the molecular chains get longer. The interfacial thickness and surface tension appear to exhibit anasymptotic limiting behavior for long chains. A similar behavior is also observed for the coexistencedensities and critical properties. Our simulation results indicate that the asymptotic regime isreached for Lennard-Jones chains formed from eight monomer segments. We also include apreliminary study on the effect of the cutoff distance on the interfacial properties. Our resultsindicate that all of the properties exhibit a dependence with the distance at which the interactions aretruncated, though the relative effect varies from one property to the other. The interfacial thicknessand, more particularly, the interfacial tension are found to be strongly dependent on the particularchoice of cutoff, whereas the density profiles and coexistence densities are, in general, less sensitiveto the truncation.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2008
FD 2008
LK http://hdl.handle.net/10272/16521
UL http://hdl.handle.net/10272/16521
LA eng
NO Jiménez Blas, F., MacDowell, L.G., Miguel Agustono, E., & Jackson, G. (2008). Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains. The Journal of Chemical Physics, 129(14), 144703. https://doi.org/10.1063/1.2989115
NO F.J.B. and E.dM. acknowledge financial support from the Spanish Direccion General de Investigacion (Project No. FIS2007-66079-CO2-02) and the Proyecto de Excelencia from Junta de Andalucia (Grant No. P07-FQM02884). Additional support from Universidad de Huelva and Junta de Andalucia is also acknowledged. L. G. M. would like to acknowledge financial support from Santander-UCM (Project No. PR34/07-15906), MEC (Grant No. FIS2007-66079-C0201), and CAM (Grant No. S-0505/ESP/000299). G.J. acknowledges financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the UK (Grant Nos. GR/N20317, GR/N03358, GR/N35991, GR/R09497, and EP/E016340), the Joint Research Equipment Initiative (JREI) (Grant No. GR/M94427), and the Royal Society-Wolfson Foundation for a refurbishment grant.
DS Repositorio Institucional de la Universidad de Huelva
RD 31 may 2026