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

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.

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

scholarly journals The interface of SrTiO 3 and H 2 O from density functional theory molecular dynamics

2016 ◽  
Vol 472 (2193) ◽  
pp. 20160293 ◽  
Author(s):  
E. Holmström ◽  
P. Spijker ◽  
A. S. Foster
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Interface ◽  
Strong Suppression ◽  
Electronic Density ◽  
Functional Theory ◽  
Degree Of Dissociation ◽  
Solid Liquid Interface ◽  
Solid Liquid

We use dispersion-corrected density functional theory molecular dynamics simulations to predict the ionic, electronic and vibrational properties of the SrTiO 3 /H 2 O solid–liquid interface. Approximately 50% of surface oxygens on the planar SrO termination are hydroxylated at all studied levels of water coverage, the corresponding number being 15% for the planar TiO 2 termination and 5% on the stepped TiO 2 -terminated surface. The lateral ordering of the hydration structure is largely controlled by covalent-like surface cation to H 2 O bonding and surface corrugation. We find a featureless electronic density of states in and around the band gap energy region at the solid–liquid interface. The vibrational spectrum indicates redshifting of the O–H stretching band due to surface-to-liquid hydrogen bonding and blueshifting due to high-frequency stretching vibrations of OH fragments within the liquid, as well as strong suppression of the OH stretching band on the stepped surface. We find highly varying rates of proton transfer above different SrTiO 3 surfaces, owing to differences in hydrogen bond strength and the degree of dissociation of incident water. Trends in proton dynamics and the mode of H 2 O adsorption among studied surfaces can be explained by the differential ionicity of the Ti–O and Sr–O bonds in the SrTiO 3 crystal.

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.

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