scholarly journals An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

2004 ◽  
Vol 121 (24) ◽  
pp. 12740 ◽  
Author(s):  
Guy J. Gloor ◽  
George Jackson ◽  
Felipe J. Blas ◽  
Elvira Martı́n del Rı́o ◽  
Enrique de Miguel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Interface ◽  
Functional Theory ◽  
Statistical Associating Fluid Theory ◽  
Chain Molecules ◽  
Variable Range ◽  
Fluid Theory ◽  
Vapor Liquid

scholarly journals An accurate density functional theory for the vapor–liquid interface of chain molecules based on the statistical associating fluid theory for potentials of variable range for Mie chainlike fluids

2019 ◽  
Vol 21 (22) ◽  
pp. 11937-11948 ◽  
Author(s):  
Jesús Algaba ◽  
José Manuel Míguez ◽  
Bruno Mendiboure ◽  
Felipe J. Blas
Keyword(s):  
Density Functional ◽  
Helmholtz Free Energy ◽  
Free Energy Density ◽  
Liquid Interface ◽  
Energy Density Functional ◽  
Functional Theory ◽  
Statistical Associating Fluid Theory ◽  
Chain Molecules ◽  
Fluid Theory ◽  
Vapor Liquid

A new Helmholtz free energy density functional is presented to predict the vapor–liquid interface of chainlike molecules.

scholarly journals Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory

2021 ◽  
Author(s):  
Simon Stephan ◽  
Jinlu Liu ◽  
Kai Langenbach ◽  
Walter G. Chapman ◽  
Hans Hasse
Keyword(s):  
Density Functional Theory ◽  
Density Gradient ◽  
Density Functional ◽  
Computer Experiments ◽  
Liquid Interface ◽  
Gradient Theory ◽  
Functional Theory ◽  
Lennard Jones ◽  
Density Gradient Theory ◽  
Vapor Liquid

The vapor-liquid interface of the Lennard-Jones truncated and shifted (LTJS) fluid with a cut-off radius of 2.5 σ 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) simulations, 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-i 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.

Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

2011 ◽  
Vol 135 (12) ◽  
pp. 124712 ◽  
Author(s):  
Marcel D. Baer ◽  
Christopher J. Mundy ◽  
Matthew J. McGrath ◽  
I.-F. Will Kuo ◽  
J. Ilja Siepmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Interface ◽  
Functional Theory ◽  
Vapor Liquid
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