TY - GEN

T1 - Surface tension evaluation in Lennard-Jones fluid system with untruncated potentials

AU - Sinha, Shashank

AU - Dhir, Vijay K.

AU - Shi, Bo

AU - Freund, Jonathan B.

AU - Darve, Eric

N1 - Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.

PY - 2003

Y1 - 2003

N2 - 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.

AB - 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.

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M3 - Conference contribution

AN - SCOPUS:1842740954

SN - 0791836959

SN - 9780791836958

T3 - Proceedings of the ASME Summer Heat Transfer Conference

SP - 711

EP - 714

BT - Proceedings of the 2003 ASME Summer Heat Transfer Conference, Volume 3

T2 - 2003 ASME Summer Heat Transfer Conference (HT2003)

Y2 - 21 July 2003 through 23 July 2003

ER -