Vapor−Liquid Equilibria and Interfacial Tensions of Associating Fluids within a Density Functional Theory

2005 ◽  
Vol 44 (5) ◽  
pp. 1120-1128 ◽  
Author(s):  
Dong Fu ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Associating Fluids ◽  
Functional Theory ◽  
Interfacial Tensions ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

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 Predicting vapor liquid equilibria using density functional theory: A case study of argon

2018 ◽  
Vol 148 (22) ◽  
pp. 224501 ◽  
Author(s):  
Himanshu Goel ◽  
Sanliang Ling ◽  
Breanna Nicole Ellis ◽  
Anna Taconi ◽  
Ben Slater ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

Prediction of the Vapor−Liquid Interfacial Tension of Nonassociating and Associating Fluids with the SAFT-VR Density Functional Theory†

2007 ◽  
Vol 111 (43) ◽  
pp. 15513-15522 ◽  
Author(s):  
Guy J. Gloor ◽  
George Jackson ◽  
F. J. Blas ◽  
E. Martín del Río ◽  
E. de Miguel
Keyword(s):  
Density Functional Theory ◽  
Interfacial Tension ◽  
Density Functional ◽  
Associating Fluids ◽  
Functional Theory ◽  
Vapor Liquid

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-771 ◽  
Author(s):  
CHAD SEGURA ◽  
WALTER CHAPMAN ◽  
KESHAWA SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory

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

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-772 ◽  
Author(s):  
By CHAD J. SEGURA ◽  
WALTER G. CHAPMAN and KESHAWA P. SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory

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.

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