scholarly journals On the study of the vapor-liquid interface of associating fluids with classical density functional theory

2020 ◽  
Vol 522 ◽  
pp. 112744 ◽  
Author(s):  
Edgar L. Camacho Vergara ◽  
Georgios M. Kontogeorgis ◽  
Xiaodong Liang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Interface ◽  
Associating Fluids ◽  
Functional Theory ◽  
Vapor Liquid

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

Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

2011 ◽  
Vol 115 (40) ◽  
pp. 11688-11692 ◽  
Author(s):  
Matthew J. McGrath ◽  
I.-F. Will Kuo ◽  
Julius N. Ghogomu ◽  
Christopher J. Mundy ◽  
J. Ilja Siepmann
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Vapor Liquid
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