Surface tension evaluation in Lennard-Jones fluid system with untruncated potentials

Shashank Sinha, Vijay K. Dhir, Bo Shi, Jonathan B. Freund, Eric Darve

Research output: Chapter in Book/Report/Conference proceedingConference contribution


In typical atomistic simulations of simple liquids, the Lennard-Jones interatomic pair potential is truncated so that algorithms scale as N atoms rather N atoms 2, which would be the case if an interaction were computed explicitly for all atom pairs. However, it is known that interfacial properties are sensitive to the cutoff radius selected. Corrections for the missing 'tails' of the potential can reduce the error, but cannot eliminate it because the liquid and vapor densities are also sensitive to the cutoff radius. In light of this, we have developed and implemented a N log N particle-particle particle-mesh (P 3M) algorithm to evaluate the 1/r 6 dispersive forces between Lennard-Jones fluid molecules without truncation. Statistical expression for the surface tension also scale as N 2 if potentials are not truncated, so we also developed a P 3M formulation for computing surface tension. The techniques are demonstrated on a thin liquid film suspended in equilibrium with its own vapor. Simulations at several temperatures between the triple point and the critical point are compared with the available data. The expense of the algorithm is competitive for simple geometries and seems preferable in non-trivial geometries without the possibility of tail corrections.

Original languageEnglish (US)
Title of host publicationProceedings of the 2003 ASME Summer Heat Transfer Conference, Volume 3
Number of pages4
StatePublished - 2003
Event2003 ASME Summer Heat Transfer Conference (HT2003) - Las Vegas, NV, United States
Duration: Jul 21 2003Jul 23 2003

Publication series

NameProceedings of the ASME Summer Heat Transfer Conference


Other2003 ASME Summer Heat Transfer Conference (HT2003)
Country/TerritoryUnited States
CityLas Vegas, NV

ASJC Scopus subject areas

  • Engineering(all)


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