Theoretical Prediction of Thermal Diffusion in Water–Methanol, Water–Ethanol, and Water–Isopropanol Mixtures using the PC-SAFT Equation of State

Pan, Shu; Jiang, Charles; Yan, Yu; Kawaji, Masahiro; Saghir, M. Ziad

doi:10.1515/jnetdy.2006.004

Cited by 15 publications

(9 citation statements)

References 35 publications

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“…12,13 The PCSAFT-EOS with two adjustable parameters calculated from experimental data provided a close agreement with experimental data. 12,13 The PCSAFT-EOS with two adjustable parameters calculated from experimental data provided a close agreement with experimental data.…”

Section: Introductionsupporting

confidence: 63%

“…Under the nonequilibrium thermodynamics framework, the thermodiffusion phenomenon in associating liquid mixtures was studied by Pan et al 12,13 and Faruque et al 14 In their first attempt, they used PCSAFT and CPA equations of state which are suitable for associating mixtures. Under the nonequilibrium thermodynamics framework, the thermodiffusion phenomenon in associating liquid mixtures was studied by Pan et al 12,13 and Faruque et al 14 In their first attempt, they used PCSAFT and CPA equations of state which are suitable for associating mixtures.…”

Section: B Ratio Of Evaporation Energy To Viscous Energymentioning

confidence: 99%

“…[12][13][14][15][16] In the case of hydrocarbon mixtures, the properties of the fluid mixture at equilibrium states were calculated using the Peng-Robinson equation of state and the cubic plus association ͑CPA͒ equation for associating mixtures. Their model was applied to hydrocarbon mixtures as well as associating mixtures such as water ethanol, water methanol, and water isopropanol.…”

Section: Introductionmentioning

confidence: 99%

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A new approach to evaluate the thermodiffusion factor for associating mixtures

Abbasi

Saghir

Kawaji

2009

The Journal of Chemical Physics

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Diffusion behaviors in associating mixtures present a larger degree of complexity than nonassociating mixtures. The direction of flow in associating mixtures may change with the variation of composition and temperature. In this paper a new viscous energy model is proposed for predicting the ratio of evaporation energy to viscous energy. The new model was implemented for prediction of thermodiffusion for acetone-water, ethanol-water, and isopropanol-water mixtures. In particular, this approach is implemented to predict the sign changes in the thermodiffusion factor for associating mixtures, which has been a major step forward in thermodiffusion studies for associating mixtures.

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Section: Introductionsupporting

confidence: 63%

Section: B Ratio Of Evaporation Energy To Viscous Energymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A new approach to evaluate the thermodiffusion factor for associating mixtures

Abbasi

Saghir

Kawaji

2009

The Journal of Chemical Physics

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“…While performing accurate laboratory measurements of α i j,T s under microgravity conditions is difficult (Hu et al 2014), theoretical estimations are possible. Consistently with the first model described in the previous section, for species (1) and (2) α 12,T can be derived from PC-SAFT via Haase's formula (Haase 1969;Pan et al 2006):…”

Section: Contribution Of Thermal Diffusionmentioning

confidence: 91%

Vertical compositional variations of liquid hydrocarbons in Titan’s alkanofers

Cordier

Bonhommeau

et al. 2021

A&A

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Context. According to clues left by the Cassini mission, Titan, one of the two Solar System bodies with a hydrologic cycle, may harbor liquid hydrocarbon-based analogs of our terrestrial aquifers, referred to as “alkanofers”. Aims. On the Earth, petroleum and natural gas reservoirs show a vertical gradient in chemical composition, established over geological timescales. In this work, we aim to investigate the conditions under which Titan’s processes could lead to similar situations. Methods. We built numerical models including barodiffusion and thermodiffusion (Soret’s effect) in N2+CH4+C2H6 liquid mixtures, which are relevant for Titan’s possible alkanofers. Our main assumption is the existence of reservoirs of liquids trapped in a porous matrix with low permeability. Results. Due to the small size of the molecule, nitrogen seems to be more sensitive to gravity than ethane, even if the latter has a slightly larger mass. This behavior, noticed for an isothermal crust, is reinforced by the presence of a geothermal gradient. Vertical composition gradients, formed over timescales of between a fraction of a mega-year to several tens of mega-years, are not influenced by molecular diffusion coefficients. We find that ethane does not accumulate at the bottom of the alkanofers under diffusion, leaving the question of why ethane is not observed on Titan’s surface unresolved. If the alkanofer liquid was in contact with water-ice, we checked that N2 did not, in general, impede the clathration of C2H6, except in some layers. Interestingly, we found that noble gases could easily accumulate at the bottom of an alkanofer.

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“…Pan et al [22] studied thermal diffusion in watermethanol, waterethanol, and waterisopropanol mixtures using the PC-SAFT equation of state in a theoretical prediction of thermal diffusion. They also optimized the parameters of the PC-SAFT for these mixtures.…”

Section: Literature Review 231 Theoretical Approach Of Thermal Diffusion In Different Mixturesmentioning

confidence: 99%

Influence of Vibration on Diffusion in Liquid Mixtures On-Board the International Space Station

Parsa¹

2021

Preprint

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Experiments on-board the International Space Station experience a convective flow due to the oscillatory g-jitters induced by several sources such as crew activities, mechanical systems, thrusters firing, spacecraft docking, etc. Although g-jitter seems to have a major impact on diffusion-related experiments in Space, very few experimental studies have addressed this topic. This study examined the effect of oscillatory g-jitters on transport processes (fluid flow, heat transfer and mass transfer). Cubic rigid cells filled with water and isopropanol at different concentrations were subjected to thermal gradients and forced vibrations. The cells were exposed to different levels of vibration in terms of frequency and amplitude, which were applied perpendicular to the temperature gradient. The full transient Navier Stokes equations coupled with the mass and heat transfer formulas were solved numerically using the control volume technique. The physical properties of the fluid mixture such as the density were determined using two different models. The effect of different levels of vibration on the flow was analysed and the results were compared in a benchmark study with other scientific groups. The effect of the diffusion coefficients variation and other physical properties on the temperature and concentration distribution was compared to those results obtained with constant diffusion coefficients. Results show that use of variable physical properties in the modelling produces different flow patterns and component concentration. By examining different flow patterns, it was found that the effect of using variable coefficients is much more significant in the cases with high Rayleigh vibration that result in strong flow when compared with numerical analysis using constant variables. The numerical analysis was also performed for the actual experiment on board the International Space Station. The same trend was seen for both the numerical and experimental results. However, the separation of components was higher in the experiment in comparison with the numerical analysis. This was discussed in detail for various scenarios in terms of the applied frequency and amplitude. Recommendations are made according to the findings from this study for the improvement of accuracy in the numerical and experimental analyses of future diffusion experiments in Space.

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Theoretical Prediction of Thermal Diffusion in Water–Methanol, Water–Ethanol, and Water–Isopropanol Mixtures using the PC-SAFT Equation of State

Cited by 15 publications

References 35 publications

A new approach to evaluate the thermodiffusion factor for associating mixtures

A new approach to evaluate the thermodiffusion factor for associating mixtures

Vertical compositional variations of liquid hydrocarbons in Titan’s alkanofers

Influence of Vibration on Diffusion in Liquid Mixtures On-Board the International Space Station

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