RT Journal Article
T1 Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
A1 González MacDowell, Luis
A1 Jiménez Blas, Felipe
AB We have calculated the interfacial properties of fully flexible chains formed from tangentially bonded Lennard-Jones beads by direct coexistence. The full long-range tails of the potential are accounted for by means of inhomogeneous long-range corrections consisting in slice by slice summation of interactions away from the truncation sphere. We show that the corrections may be transformed into an effective long-range pair potential plus a self term, thus allowing for a fast and easy implementation of the method. After addition of the effective pair potential, the coexistence densities agree very well with results from Gibbs-ensemble simulations with usual homogeneous long-range corrections. We calculate the surface tensions without the need for explicit evaluation of the virial by using the wandering interface and test area methods. Comparison with surface tensions obtained previously for chains of truncated Lennard-Jones beads show a very large contribution of interactions beyond truncation radii as large as four bead diameters. The percentage change is about 40% for low temperatures but may increase beyond 60% for high temperatures, thus revealing the need for proper account of long-range corrections for models with untruncated interactions. The study of interfacial properties with chain length shows asymptotic increase for the surface tension and related asymptotic decrease for the interfacial width.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2009
FD 2009
LK http://hdl.handle.net/10272/17360
UL http://hdl.handle.net/10272/17360
LA eng
NO MacDowell, L. G., Blas, F. J: "Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections", Journal of Chemical Physics. Vol. 131, págs. 074705-1/074705-10, (2009). DOI: 10.1063/1.3197009
NO We wish to acknowledge helpful discussions with E. de Miguel, G. Jackson, and C. Vega and P. Bryk. This work was supported by Ministerio de Educación y Ciencia through Grant Nos. FIS2007-66079-C02-01 and FIS2007-66079- C02-02. Further financial support from projects PR34/07- 15906 (Santander-UCM), CCG08-UCM/ESP-4358 (CAM– UCM), MOSSNOHO-S0505/ESP/0299 (CAM), and P07- FQM02884 (Junta de Andalucía) is also acknowledged. One of us (F.J.B.) also thanks Universidad de Huelva for additional support.
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026