Interfacial Mass Transfer in Water–Toluene Systems

Nagl, Roland; Zimmermann, Patrick; Zeiner, Tim

doi:10.1021/acs.jced.9b00672

Cited by 34 publications

(19 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…This phenomenon is referred to as enrichment and is closely related to the relative adsorption. The enrichment of components at the vapor-liquid interface of mixtures has recently received particular attention as it is suspected to influence the mass transfer across the interface [4,7,[17][18][19], which is of fundamental importance for fluid separation processes. Also, the relation between the relative adsorption and the enrichment (both describe the surface excess) and their relation to the molecular interactions is not yet fully understood [4,20].…”

Section: Introductionmentioning

confidence: 99%

Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

Stephan

Becker

Langenbach

et al. 2020

Fluid Phase Equilibria

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 99%

Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

Stephan

Becker

Langenbach

et al. 2020

Fluid Phase Equilibria

View full text Add to dashboard Cite

“…We refer to this phenomenon as enrichment. The enrichment of components at the interface of mixtures is of particular interest as it is suspected to affect the mass transfer through the interface [6][7][8] . Interfacial enrichment has been found in many mixtures in studies 1,5,6, that were carried out with molecular simulations, DGT, and DFT, but no systematic evaluation of the phenomenon of interfacial enrichment has been conducted so far to elucidate its dependency on the type of the mixture.…”

Section: Introductionmentioning

confidence: 99%

Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids

Stephan

Hasse

2020

Phys. Rev. E

View full text Add to dashboard Cite

Properties of vapor-liquid equilibria and planar interfaces of binary Lennard-Jones truncated and shifted (LJTS) mixtures were investigated with molecular dynamics (MD) simulations, density gradient theory (DGT), and conformal solution theory (CST) at constant liquid phase composition and temperature. The results elucidate the influence of the liquid phase interactions on the interfacial properties (surface tension, surface excess, interfacial thickness, and enrichment). The studied mixtures differ in the ratios of the dispersion energies of the two components ε 2 /ε 1 and the binary interaction parameter ξ. By varying ξ and ε 2 /ε 1 , a variety of types of phase behavior is covered by the study. The dependence of the interfacial properties on the variables ξ and ε 2 /ε 1 reveals regularities that can be explained by conformal solution theory of the liquid phase. It is thereby shown that the interfacial properties of the mixtures are dominated by the mean liquid phase interactions whereas the vapor phase has only a minor influence.

show abstract

“…Refs. [7,9,12,[28][29][30][31], not least because it is believed to have an influence on the mass transfer through the interface [10,12,25,26,[32][33][34][35][36] and might therefore be important for many technical applications like fluid separation processes.…”

mentioning

confidence: 99%

Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties

Stephan

Hasse

2020

International Reviews in Physical Chemistry

View full text Add to dashboard Cite

Component density profiles at vapour-liquid interfaces of mixtures can exhibit a non-monotonic behaviour with a maximum that can be many times larger than the densities in the bulk phases. This is called enrichment and is usually only observed for low-boiling components. The enrichment is a nanoscopic property which can presently not be measured experimentally -in contrast to the classical Gibbs adsorption. The available information on the enrichment stems from molecular simulations, density gradient theory, or density functional theory. The enrichment is highly interesting as it is suspected to influence the mass transfer across interfaces. In the present work, we review the literature data and the existing knowledge on this phenomenon and propose an empirical model to establish a link between the nanoscopic enrichment and macroscopic properties -namely vapour-liquid equilibrium data. The model parameters were determined from a fit to a dataset on the enrichment in about 100 binary Lennard-Jones model mixtures that exhibit different types of phase behaviour, which has recently become available. The model is then tested on the entire set of enrichment data that is available in the literature, which includes also mixtures containing nonspherical, polar, and H-bonding components. The model predicts the enrichment data from the literature (2,000 data points) with an AAD of about 16%, which is below the uncertainty of the enrichment data. This establishes a direct link between measurable macroscopic properties and the nanoscopic enrichment and enables predictions of the enrichment at vapour-liquid interfaces from macroscopic data alone.

show abstract

Interfacial Mass Transfer in Water–Toluene Systems

Cited by 34 publications

References 33 publications

Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids

Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties

Contact Info

Product

Resources

About