Adsorption in Purely Dispersive Systems from Molecular Simulation, Density Gradient Theory, and Density Functional Theory

2019 ◽  
Vol 65 (3) ◽  
pp. 1222-1233
Author(s):  
Jinlu Liu ◽  
Michaela Heier ◽  
Walter G. Chapman ◽  
Kai Langenbach
Keyword(s):  
Density Functional Theory ◽  
Molecular Simulation ◽  
Density Gradient ◽  
Density Functional ◽  
Gradient Theory ◽  
Functional Theory ◽  
Dispersive Systems ◽  
Density Gradient 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.

Density-functional theory-based molecular simulation study of liquid methanol

2004 ◽  
Vol 121 (20) ◽  
pp. 10111-10119 ◽  
Author(s):  
Jan-Willem Handgraaf ◽  
Evert Jan Meijer ◽  
Marie-Pierre Gaigeot
Keyword(s):  
Density Functional Theory ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Density Functional ◽  
Functional Theory
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