2000The Journal of Chemical PhysicsRequires access

A new density functional approach to nonuniform Lennard-Jones fluids

Shiqi Zhou, Eli Ruckenstein

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Abstract

A density-functional methodology is presented for nonuniform Lennard-Jones fluids based on both a free energy density functional of nonuniform simple fluids recently proposed by the present authors and an approximate bridge function proposed in this note resulting from a combination of the hypernetted-chain closure and Verlet-modified closure. The predictions of present methodology compares well with corresponding simulation data.

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What this paper is about

A density-functional methodology is presented for nonuniform Lennard-Jones fluids based on both a free energy density functional of nonuniform simple fluids recently proposed by the present authors and an approximate bridge function proposed in this note resulting from a combination of the hypernetted-chain closure and Verlet-modified closure. The predictions of present methodology compares well with corresponding simulation data.

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Available abstract

A density-functional methodology is presented for nonuniform Lennard-Jones fluids based on both a free energy density functional of nonuniform simple fluids recently proposed by the present authors and an approximate bridge function proposed in this note resulting from a combination of the hypernetted-chain closure and Verlet-modified closure. The predictions of present methodology compares well with corresponding simulation data.

Key concepts: Verlet integration, Lennard-Jones potential, Closure (psychology), Statistical physics, Simple (philosophy), Density functional theory, Chain (unit), Thermodynamics

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