Vapor-liquid equilibriums in mixtures of water, 1-propanol, and 1-butanol

Dawe, Richard A.; Newsham, D.M.T.; Ng, Soon Bee

doi:10.1021/je60056a013

Cited by 34 publications

(14 citation statements)

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“…The model is therefore in agreement with experimental data, as it predicts an azeotropic mixture for and ethanol/water system, although at a slightly lower weight fraction of ethanol. The inversion of the phase composition for ethanol concentrations above the azeotropic composition can be observed for longer chain alcoholwater mixtures, such as in the propan-2-ol-water system [48].…”

Section: Fitting the Ethanol Activitiesmentioning

confidence: 99%

Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures

et al. 2018

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Herein, an approach for simulating phase diagrams of binary mixtures is presented, where a bulk liquid and its corresponding vapour phase are simulated by means of molecular dynamics using explicit polarisation. Time-averaged density profiles for the pure compounds and mixtures at different mole fractions provide information about the spatial distribution in the bulk liquid and the amount of evaporated species in the adjacent vapour phase. The activities in the liquid phase are calculated from the mean vapour phase densities at a given composition, providing a good qualitative agreement compared to experimental data and the precision of the method follows a previously developed Poisson model of evaporation. With the Redlich-Kister approach for the activities in a binary mixture, the directly obtained activities are fitted providing corrected activity coefficients of the two species. This method is applied to ethanol water mixtures at different mole fractions. The obtained structural data are in good agreement with experimental data and time-averaged density profiles provide a detailed insight into the composition of the liquid-vapour interface. An azeotropic point is obtained for an excess concentration of ethanol at 87% as percentage by mass compared to the experimental value of 95%.

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Section: Fitting the Ethanol Activitiesmentioning

confidence: 99%

Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures

et al. 2018

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“…Moreover, it must be stressed that the NRTL and UNI-QUAC parameters given by Gmehling and Onken (1977) are correlated against the VLE data of Dawe et al (1973) and not that of Newshaw and Vahdat (1977). This illustrates the importance of not merely relying on the comparison of experimental and predicted vapor compositions for three-phase systems.…”

Section: Effect Of Thermodynamic Modelmentioning

confidence: 98%

Multicomponent three-phase azeotropic distillation. 3. Modern thermodynamic models and multiple solutions

Cairns¹,

Furzer²

1990

Ind. Eng. Chem. Res.

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A new simulation method using an extended phase-stability and phase-splitting algorithm has been programmed, and new three-phase regions are identified in published azeotropic distillation examples.If phase splitting is ignored, then an erroneous composition profile can be produced. The modern thermodynamic models UNIFAC-VLE, UNIFAC-LLE, modified UNIFAC, UNIQUAC, NRTL, ASOG, and modified ASOG have been investigated in the simulation model. The sensitivity of the selection of thermodynamic model on temperature and composition profiles has been studied for a wide range of systems. The changes in the number of theoretical stages required for the separation is dependent on the choice of thermodynamic model. A worked example of ethanol dehydration with 2,2,4-trimethylpentane shows the importance of reflux ratio, feed plate location, and number of stages on the separation. Multiple solutions for azeotropic distillation columns reported in the literature can be rationalized by the inclusion of a phase-splitting algorithm in the simulation model.

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“…Experimental pure substance densities and surface tensions used in the calculations were taken from Wölk and Strey (2001) for water, from Strey and Schmeling (1983) and Ghosh et al (2008) for n-butanol, from Hyvärinen et al (2006) for SCA, from Kodama and Miura (1972), Persson et al (2003), and Kumar and Ghosh (2006) for SDS, and from Janz (1980) for NaCl. For binary aqueous mixtures of n-butanol, NaCl, and SCA, relations for liquid densities as functions of composition were taken from Dawe et al (1973), Rowe and Chou (1970), and Hyvärinen et al (2006), respectively, and for ternary water-SCA-NaCl mixtures from Vanhanen et al (2008); for other mixtures, ideal solution densities were assumed. Szyszkowski parameters for composition-dependent surface tensions of water-n-butanol and water-SDS-NaCl mixtures were taken from Krisch et al (2007) and Prisle et al (2010), respectively; for water-SCA-NaCl mixtures, parameters given by Vanhanen et al (2008) for the surface tension relation presented by Chunxi et al (2000) were used.…”

Section: Appendix A: Data Sourcesmentioning

confidence: 99%

A Monolayer Partitioning Scheme for Droplets of Surfactant Solutions

Malila

Prisle

2018

J Adv Model Earth Syst

120

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Bulk‐surface partitioning of surface active species affects both cloud droplet activation by aerosol particles and heterogeneous atmospheric chemistry. Various approaches are given in the literature to capture this effect in atmospheric models. Here we present a simple, yet physically self‐contained, monolayer model for prediction of both composition and thickness of the surface layer of an aqueous droplet. The monolayer surface model is based on assuming a finite surface layer and mass balance of all species within the droplet. Model predictions are presented for binary and ternary aqueous surfactant model systems and compared to both experimental and model data from the literature and predictions using a common Gibbsian model approach. Deviations from Gibbsian surface thermodynamics due to volume constraints imposed by the finite monolayer lead to stronger predicted surface tension reduction at smaller droplet sizes with the monolayer model. Process dynamics of the presented monolayer model are also contrasted to other recently proposed approaches to treating surface partitioning in droplets, with different underlying assumptions.

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Vapor-liquid equilibriums in mixtures of water, 1-propanol, and 1-butanol

Cited by 34 publications

References 0 publications

Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures

Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures

Multicomponent three-phase azeotropic distillation. 3. Modern thermodynamic models and multiple solutions

A Monolayer Partitioning Scheme for Droplets of Surfactant Solutions

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