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- W2894876733 endingPage "24715" @default.
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- W2894876733 abstract "The vapor–liquid interface of the Lennard-Jones truncated and shifted (LJTS) fluid with a cutoff radius of 2.5σ is investigated for temperatures covering the range between the triple point and the critical point. Three different approaches to model the vapor–liquid interface are used: molecular dynamics (MD) simulation, density gradient theory (DGT), and density functional theory (DFT). The surface tension, pressure, and density profiles, including the oscillatory layering structure of the fluid at the interface, are investigated. The PeTS (Perturbed Truncated and Shifted) equation of state and PeTS-interfacial functional, based on perturbation theory, are used to calculate the Helmholtz free energy in the DGT and DFT approach. They are consistent with the LJTS force field model. Overall, both DGT and DFT describe the results from computer experiments well. An oscillatory layering structure is found in MD and DFT." @default.
- W2894876733 created "2018-10-12" @default.
- W2894876733 creator A5017776540 @default.
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- W2894876733 creator A5039117244 @default.
- W2894876733 creator A5039993321 @default.
- W2894876733 creator A5066012800 @default.
- W2894876733 date "2018-10-05" @default.
- W2894876733 modified "2023-09-30" @default.
- W2894876733 title "Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory" @default.
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