A Density Functional Theory for Vapor–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Klink, Christoph; Groß, Joachim

doi:10.1021/ie4029895

Cited by 56 publications

(58 citation statements)

References 102 publications

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“…24,[26][27][28]32 This is exemplarily shown in Fig. The attraction between acetone molecules is much more pronounced, not only due to its high Lennard-Jones energy parameters, but also due to its strong dipole moment m = 3.4 D. Therefore, the adsorption of the volatile component at the interface is more distinct in this case.…”

Section: Density Profiles Across the Vle Interfacementioning

confidence: 72%

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Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation

Eckelsbach

Vrabec

2015

Phys. Chem. Chem. Phys.

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Vapor-liquid equilibria (VLE) of the pure substances acetone, oxygen and nitrogen as well as their binary mixtures are studied by molecular dynamics (MD) simulation with a direct approach. Thereby, particular attention is paid to the interface behavior on the molecular level, yielding total and partial density profiles as well as surface tension data. The classical approach by van der Waals is used to analyze the total density profiles. It is found that an extended function is needed to describe those profiles for the mixtures containing acetone, due to the strong adsorption of the volatile component at the vapor side of the interface. Based on these representations the interface thickness is studied. The surface tension results are compared to experimental data, correlations thereof and results from other molecular approaches. Due to the scarcity of experiments, the parachor method is employed to obtain predictive surface tension data for the mixtures. Following the same approach, the present surface tension results are correlated for the mixtures containing acetone.

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Section: Density Profiles Across the Vle Interfacementioning

confidence: 72%

“…The quantitative results appear as expected. [24][25][26][27] This behavior can be explained by the properties of the molecular force field models. The numerical simulation results are provided as ESI.…”

Section: Density Profiles Across the Vle Interfacementioning

confidence: 98%

Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation

Eckelsbach

Vrabec

2015

Phys. Chem. Chem. Phys.

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“…Lately, there has been a surge of interest in vapour-liquid interfaces, namely concerning microscopic details of their structure, e.g. [20][21][22][23][24][25][26][27][28][29][30][31]. Unfortunately, that structure cannot be studied by experiments due to the small length scale and its fluctuations.…”

Section: Introductionmentioning

confidence: 99%

Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial thermodynamics

et al. 2018

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An equation of state is presented for describing thermodynamic properties of the Lennard-Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed using perturbation theory with a hard sphere reference term and labelled with the acronym PeTS (perturbed truncated and shifted). The PeTS equation of state describes the properties of the bulk liquid and vapour and the corresponding equilibrium of the LJTS fluid well. Furthermore, it is developed so that it can be used safely in the entire metastable and unstable region, which is an advantage compared to existing LJTS equations of state. This makes the PeTS equation of state an interesting candidate for studies of interfacial properties. The PeTS equation of state is applied here in two theories of interfaces, namely density gradient theory (DGT) and density functional theory (DFT). The influence parameter of DGT as well as the interaction averaging diameter of DFT are fitted to data of the surface tension of the LJTS fluid obtained from molecular simulation. The results from both theories agree very well with those from the molecular simulations.

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“…Vapour-liquid interfaces of mixtures are important in many fields of science and engineering. They have recently received particular attention as in many systems an enrichment of components at this interface occurs, which is thought to have an influence on the mass transfer [38][39][40][41][42][43]. Vapour-liquid interfacial properties of Lennard-Jones mixtures have been investigated many times in the literature by molecular simulations, density gradient theory (DGT) or density functional theory [39,41,[44][45][46][47][48][49][50].…”

Section: Introductionmentioning

confidence: 99%

Influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of binary Lennard-Jones mixtures

Stephan

Hasse

2019

Molecular Physics

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The influence of dispersive long-range interactions on properties of vapour-liquid equilibria and interfaces of six binary Lennard-Jones (LJ) mixtures was studied by molecular dynamics (MD) simulations and density gradient theory (DGT). The mixtures were investigated at a constant temperature T , at which the low-boiling component, which is the same in all mixtures, is subcritical. Two different highboiling components were considered: one is subcritical, the other is supercritical at T . Furthermore, the unlike dispersive interaction was varied such that mixtures with three different types of phase behaviour were obtained: ideal, low-boiling azeotrope, and high-boiling azeotrope. In a first series of simulations, the full LJ potential was used to describe these mixtures. To assess the influence of the long-range interactions, these results were compared with simulations carried out with the LJ truncated and shifted (LJTS) potential applying the corresponding states principle. The dispersive long-range interactions have a significant influence on the surface tension and the interfacial thickness of the studied mixtures, whereas the relative adsorption and the enrichment are hardly affected. Furthermore, the influence of the long-range interactions on Henry's law constants and the phase envelopes of the vapour-liquid equilibrium was investigated. The long-range interactions have practically no influence on the composition dependency of the investigated mixture properties.

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A Density Functional Theory for Vapor–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Cited by 56 publications

References 102 publications

Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation

Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation

Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial thermodynamics

Influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of binary Lennard-Jones mixtures

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