TY - JOUR

T1 - Weighted density-functional theory for simple fluids; prewetting of a Lennard-Jones fluid

AU - Sweatman, M.B.

PY - 2001/1

Y1 - 2001/1

N2 - The prewetting of a Lennard-Jones fluid is studied using weighted density-functional theory. The intrinsic Helmholtz free-energy functional is separated into repulsive and attractive contributions. An accurate functional for hard spheres is used for the repulsive functional and a weighted density-functional method is used for the attractive part. The results for this theory are compared against mean-field density-functional theory, the theory of Velasco and Tarazona [E. Velasco and P. Tarazona, J. Chem. Phys. 91, 7916 (1989)] and grand canonical ensemble simulation results. The results demonstrate that the weighted density functional for attractive forces may offer a significant increase in accuracy over the other theories. The density-functional and simulation results also indicate that a previous estimate of the wetting temperature for a model of the interaction of argon with solid carbon dioxide, obtained from simulations [J. E. Finn and P. A. Monson, Phys. Rev. A, 39, 6402 (1989)], is incorrect. The weighted density-functional method indicates that triple-point prewetting is observed for this model potential.

AB - The prewetting of a Lennard-Jones fluid is studied using weighted density-functional theory. The intrinsic Helmholtz free-energy functional is separated into repulsive and attractive contributions. An accurate functional for hard spheres is used for the repulsive functional and a weighted density-functional method is used for the attractive part. The results for this theory are compared against mean-field density-functional theory, the theory of Velasco and Tarazona [E. Velasco and P. Tarazona, J. Chem. Phys. 91, 7916 (1989)] and grand canonical ensemble simulation results. The results demonstrate that the weighted density functional for attractive forces may offer a significant increase in accuracy over the other theories. The density-functional and simulation results also indicate that a previous estimate of the wetting temperature for a model of the interaction of argon with solid carbon dioxide, obtained from simulations [J. E. Finn and P. A. Monson, Phys. Rev. A, 39, 6402 (1989)], is incorrect. The weighted density-functional method indicates that triple-point prewetting is observed for this model potential.

KW - density

KW - fluids

KW - prewetting

KW - chemical engineering

UR - http://dx.doi.org/10.1103/PhysRevE.65.011102

U2 - 10.1103/PhysRevE.65.011102

DO - 10.1103/PhysRevE.65.011102

M3 - Article

VL - 65

SP - 011102

JO - Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

JF - Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

SN - 1539-3755

IS - 1

ER -