A new density functional approach to nonuniform Lennard-Jones fluids
Shiqi Zhou, Eli Ruckenstein
Abstract
Shiqi Zhou, Eli Ruckenstein
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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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