Interfacial tension and adsorption in the binary system ethanol and carbon dioxide: Experiments, molecular simulation and density gradient theory

Becker, Stefan; Werth, Stephan; Horsch, Martin; Langenbach, Kai; Hasse, Hans

doi:10.1016/j.fluid.2016.08.007

Cited by 64 publications

(116 citation statements)

References 87 publications

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“…The molecular models were parametrised in a consistent way with respect to vapour-liquid equilibrium data, which is therefore described very well. Other pure component properties, such as homogeneous pvT data, caloric properties, speed of sound, interfacial properties, predicted from these models were found to be in good agreement with experimental data -where available [25,[28][29][30][31][32][33]. The MolMod database currently consists of molecular models of approximately 150 pure substances of mainly moderately sized molecules that are modelled as rigid bodies.…”

Section: Introductionmentioning

confidence: 77%

MolMod – an open access database of force fields for molecular simulations of fluids

Stephan

Horsch

Vrabec

et al. 2019

Molecular Simulation

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The MolMod database is presented, which is openly accessible at http://molmod.boltzmann-zuse.de/ and contains presently intermolecular force fields for over 150 pure fluids. It was developed and is maintained by the Boltzmann-Zuse Society for Computational Molecular Engineering (BZS). The set of molecular models in the MolMod database provides a coherent framework for molecular simulations of fluids. The molecular models in the MolMod database consist of Lennard-Jones interaction sites, point charges, and point dipoles and quadrupoles, which can be equivalently represented by multiple point charges. The force fields can be exported as input files for the simulation programs ms2 and ls1 mardyn, Gromacs, and LAMMPS. To characterise the semantics associated with the numerical database content, a force-field nomenclature is introduced that can also be used in other contexts in materials modelling at the atomistic and mesoscopic levels. The models of the pure substances that are included in the data base were generally optimised such as to yield good representations of experimental data of the vapour-liquid equilibrium with a focus on the vapour pressure and the saturated liquid density. In many cases, the models also yield good predictions of caloric, transport, and interfacial properties of the pure fluids. For all models, references to the original works in which they were developed are provided. The models can be used straightforwardly for predictions of properties of fluid mixtures using established combination rules. Input errors are a major source of errors in simulations. The MolMod database contributes to reducing such errors. KEYWORDS

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Section: Introductionmentioning

confidence: 77%

MolMod – an open access database of force fields for molecular simulations of fluids

Stephan

Horsch

Vrabec

et al. 2019

Molecular Simulation

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“…Only minor enrichments are reported for mixtures of alkanes 26,47 , mixtures of poly(dimethylsiloxane)-acid gases 48 , mixtures of carbon dioxide-sulfur dioxide, mixtures of carbon dioxide-hydrogen sulfide 49,50 , mixtures of acetone-nitrogen and of acetone-oxygen 16 , mixtures of R32 and R290 41 . A strong enrichment is reported in many cases where the VLE exhibits a wideboiling behavior 3,14,15,28,31,32,36,37,40,51 .…”

Section: Introductionmentioning

confidence: 97%

“…Experimental data on interfacial properties are in most cases limited to surface tension. For pure substances, numerous experimental data on the surface tension is available, while the data for mixtures is still limited [1][2][3] .…”

Section: Introductionmentioning

confidence: 99%

“…The enrichment of components at the interface of mixtures is of particular interest as it may affect the mass transfer through the interface. Mixtures that exhibit an interfacial enrichment have been investigated many times in the literature 3, by molecular simulations, DGT and DFT, but no systematic evaluation of the phenomenon seems to have been conducted so far regarding the influence of the molecular interaction parameters. As these parameters also determine the type of phase behavior of the mixture 44 such a study yields also information on the relation between the type of phase behavior and the enrichment.…”

Section: Introductionmentioning

confidence: 99%

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Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Stephan

Langenbach

Hasse

2019

The Journal of Chemical Physics

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139

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A systematic study of interfacial properties of binary mixtures of simple fluids was carried out by molecular dynamics (MD) simulation and density gradient theory (DGT). The fluids are described by the Lennard-Jones truncated and shifted potential with truncation radius of 2.5 diameters (LJTS fluid). The following interfacial properties were studied: surface tension, relative adsorption, enrichment, and interfacial thickness. A recently developed equation of state for the LJTS fluid (PeTS EOS) was used as basis for the DGT. Six binary mixtures (components 1 + 2) were studied at a constant temperature, which was chosen such that the high-boiling component 1 is subcritical while the low-boiling component 2 is either subcritical or supercritical. Furthermore, a parameter ξ in the combination rule for the unlike dispersive interaction was varied such that the resulting mixtures showed three types of behavior: high-boiling azeotrope, ideal, and low-boiling azeotrope. The parameters of the LJTS potential, including ξ, were also used in the PeTS EOS without any adjustment. Despite this simple approach, excellent agreement between the results of the PeTS EOS and the MD results for the phase equilibrium and the interfacial properties is observed. Enrichment at the interface is only found for the low-boiling component 2. The enrichment increases with decreasing concentration of component 2 and is favored by high boiling point differences of the pure components 1 and 2 and positive deviations from Raoult's law for the mixture 1 + 2.

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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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Interfacial tension and adsorption in the binary system ethanol and carbon dioxide: Experiments, molecular simulation and density gradient theory

Cited by 64 publications

References 87 publications

MolMod – an open access database of force fields for molecular simulations of fluids

MolMod – an open access database of force fields for molecular simulations of fluids

Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

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

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