Density functional theory: Structure and interfacial properties of binary mixtures

Wadewitz, T.; Winkelmann, Jochen

doi:10.1002/bbpc.19961001112

Cited by 45 publications

(33 citation statements)

References 32 publications

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“…In order to specify a physically value the 10/90-rule, given by Lekner and Henderson [29] can be used. The second quantity that can be calculated is the adsorption isotherms with the help of the concepts given by Telo da Gama and Evans [30,31] and Wadewitz and Winkelmann [32] we can describe the symmetrized interface segregation C(z):…”

Section: Binary Mixturesmentioning

confidence: 99%

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Phase equilibrium and interfacial properties of water+CO2 mixtures

Niño-Amézquita

Putten²,

Enders

2012

Fluid Phase Equilibria

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a b s t r a c tCarbon dioxide (CO 2 ) has a high industrial relevance. From all these, the mixtures of CO 2 with water show great importance due to their potential in carbon capture and storage systems. It is therefore important to be able to model both phase equilibrium and interfacial properties of this system in a proper manner. In order to do this, the density gradient theory can be combined with a suitable equation of state. This leads to calculations of both phase equilibrium and interfacial properties of the mixture. In this particular case, the polar perturbed chain statistical associating fluid theory (PCP-SAFT) was used for this work. The proposed framework allows the inclusion of some relevant properties of the compounds, such as association of water and the orientation effects of molecules due to the quadrupole moment of CO 2 . Phase and interfacial properties (e.g. interfacial tension) are then calculated and compared with data from the literature, in vapor-liquid (VLE) and liquid-liquid (LLE) equilibrium systems. The calculations show good agreement with the experimental data from other authors.

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Section: Binary Mixturesmentioning

confidence: 99%

“…Once the symmetrized interface segregation is calculated the relative adsorption can also be defined as [32]:…”

Section: Binary Mixturesmentioning

confidence: 99%

Phase equilibrium and interfacial properties of water+CO2 mixtures

Niño-Amézquita

Putten²,

Enders

2012

Fluid Phase Equilibria

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“…The present paper is part of a systematic investigation on density functional theory of simple liquids and their mixtures [22][23][24][25] and on molecular dynamics simulations of vaporliquid interfaces of Lennard-Jones fluids and mixtures. 26,27 Our main interest is to compare the results of MD simulations with DFT calculations in order to evaluate the approximations made in theory.…”

Section: Introductionmentioning

confidence: 99%

Application of density functional perturbation theory to pure fluid liquid–vapor interfaces

Wadewitz

Winkelmann

2000

The Journal of Chemical Physics

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Common density functional theories often use the so-called mean-field approximation to the attractive term of the free energy, which is not accurate when compared with molecular dynamics simulations. We applied a modification of this attractive free energy term of a local density functional approach where an analytical representation of the radial distribution function is taken into account. A cutoff Lennard-Jones-12-6 potential, divided according to the Weeks-Chandler-Andersen prescription, is used as the intermolecular interaction force model. This density functional perturbation approach gives the correct phase quilibrium and predicts a surface tension in excellent agreement with recent molecular dynamics simulations. The surface tension of some pure simple fluids is predicted from an intrinsic contribution, obtained by the modified density functional perturbation theory, plus contributions due to capillary wave roughening of the surface. The respective Lennard-Jones potential parameters were obtained from fitting to saturated liquid densities of the pure fluids.

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“…In contrast, for density functional treatments of free fluid interfaces with comparatively featureless structures, it remains commonplace to invoke the LDA, thus neglecting short-range correlations. Such studies have recently been reported not only for single-component simple fluids (26) and their binary mixtures (27), but also for molecular (28) and dipolar (29) fluids.…”

Section: Introductionmentioning

confidence: 99%