Isothermal vapour–liquid equilibrium measurements for six binary systems of C4 hydrocarbons + 2-propanone

Kim, Younghun; Uusi–Kyyny, Petri; Pokki, Juha-Pekka; Pakkanen, Minna; Multala, Raimo; Westerlund, Lasse M.; Aittamaa, Juhani

doi:10.1016/j.fluid.2004.08.034

Cited by 17 publications

(10 citation statements)

References 14 publications

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“…Improved modeling accuracy was obtained through introducing a single binary energy interaction parameter, ξ = 0.990, fitted to VLE data for acetone + n ‐pentane at 373 K 73 . Remarkably, this parameter was used in a fully transferable manner to accurately predict the VLE of mixtures of acetone with other n ‐alkanes 72,74 and at other conditions 73,75,76 (see Figure S8 in the Supporting Information).…”

Section: Resultsmentioning

confidence: 99%

“…Using the models in a fully predictive manner underestimated the VLE for the studied systems within 7.0% deviation from experimental data, particularly the azeotropic pressure for mixtures with n-pentane and n-hexane. Improved modeling accuracy was obtained through introducing a single binary energy interaction parameter, ξ = 0.990, fitted to VLE data for acetone + n-pentane at 373 K. 73 Remarkably, this parameter was used in a fully transferable manner to accurately predict the VLE of mixtures of acetone with other n-alkanes 72,74 and at other conditions 73,75,76 (see Figure S8 in the Supporting Information).…”

Section: Pure Substancesmentioning

confidence: 99%

“…F I G U R E 3 VLE of binary mixtures of n-hexane (□), n-heptane (Δ), and ndecane (×) with low dipolar strength fluids, (a) 1-hexene, and (b) chloroform, modeled as nonpolar (solid lines), and polar fluids (dashed lines). Polar soft-SAFT predictions (lines) compared to experimental data of mixtures with 1-hexene, 58,59 and chloroform [60][61][62] (symbols) [Color figure can be viewed at wileyonlinelibrary.com] Shown in Figure 5a,b are the results obtained from polar soft-SAFT compared to experimental data [72][73][74] for the VLE of binary mixtures of acetone with n-alkanes, from n-butane to n-octane. Using the models in a fully predictive manner underestimated the VLE for the studied systems within 7.0% deviation from experimental data, particularly the azeotropic pressure for mixtures with n-pentane and n-hexane.…”

Section: Phase Equilibria Of Binary Mixtures Of N-alkanes With Moderate Dipolar Fluids: Dichloromethane Tetrahydrofuran and Acetonementioning

confidence: 99%

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Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT)

Alkhatib

Vega

2020

AIChE Journal

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We present results concerning the phase equilibria and excess properties of binary mixtures of n-alkanes with a range of fluids from low to high dipolar strength, namely 1-hexene, chloroform, dichloromethane, tetrahydrofuran, acetone, dimethylformamide, and N-methyl pyrrolidone modeled by polar soft-statistical associating fluid theory. Polar interactions are considered through the theory of Gubbins and Twu, extended to chainlike fluids by Jog and Chapman, and a priori fixing the polar parameters of the pure fluids, instead of fitting to experimental data. The equation provides accurate predictions for low to moderate dipolar molecules with n-alkanes, while the induced dipoles created by very strong dipolar fluids (μ ≥ 3.5 D), is implicitly considered by the appropriate selection of pure component parameters and a binary parameter which can be transferred to predict other properties. The equation is used to systematically study the effect of asymmetrical energy scales between polar and nonpolar fluids on vapor-liquid equilibria and excess properties.

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Section: Resultsmentioning

confidence: 99%

Section: Pure Substancesmentioning

confidence: 99%

Section: Phase Equilibria Of Binary Mixtures Of N-alkanes With Moderate Dipolar Fluids: Dichloromethane Tetrahydrofuran and Acetonementioning

confidence: 99%

See 1 more Smart Citation

Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT)

Alkhatib

Vega

2020

AIChE Journal

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“…The SAFT-γ Mie calculations of the fluid-phase equilibria of acetone + n-heptane at T = 313.15 K and at P = 101 kPa, and of acetone + n-hexane and acetone + n-octane at all conditions are fully predictive. [133], and T = 318.6 K (circles) [132]. The SAFT-γ Mie calculations of the fluidphase equilibria for acetone + 2-methylpropane are fully predictive.…”

Section: Resultsmentioning

confidence: 99%

“…acetone + 2-methylbutane [131] and acetone + 2-methylpropane [132,133]. Comparisons of the SAFT-γ Mie predictions of the vapour-liquid equilibria with the available experimental data are shown in Figure 7.…”

Section: Figurementioning

confidence: 99%

The development of unlike induced association-site models to study the phase behaviour of aqueous mixtures comprising acetone, alkanes and alkyl carboxylic acids with the SAFT-γ Mie group contribution methodology

Papaioannou

Dufal

Sadeqzadeh

et al. 2016

Fluid Phase Equilibria

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Providing accurate predictions of the thermodynamic properties of highly polar and hydrogen bonding compounds and their mixtures is challenging from a theoretical perspective. The combination of an equation of state (EoS) based on the statistical associating fluid theory (SAFT) with a group contribution (GC) methodology offers both accuracy and predictive capability for the thermodynamic properties of mixtures. In our current work, the SAFT-γ Mie equation of state is used to capture the underlying complexity of systems in which specific interactions (e.g., hydrogen bonding, dipolar interactions, chemical association) play an important role, by incorporating highly versatile association-site schemes to model mixtures in which unlike induced association interactions occur; this is done by assigning to the functional groups a number of association sites that are inactive in the pure fluid, but become active in certain mixtures. We refer to this type of association mechanism as "unlike induced" association and to the sites involved in this interaction as "unlike induced" association sites. The concept of unlike induced association sites is applied here to develop reliable SAFT-γ Mie group contribution models to describe the properties of acetone, alkyl carboxylic acids, and their mixtures with water and n-alkanes. The parameter table of available SAFT-γ Mie models is expanded to incorporate the corresponding group interaction parameters for acetone, which is treated as a molecular group, the carboxyl group COOH, and their unlike interaction group parameters with water, and the methyl CH 3 , methanediyl CH 2 , and methanetriyl CH alkyl groups. In particular, one unlike induced site is used with the acetone model to mediate hydrogen-bonding of the acetone oxygen in mixtures containing hydrogen-bond donors, and two pairs of unlike induced sites are included on the COOH group to mediate hydrogen-bond formation in mixtures of carboxylic acids and hydrogen-bond donors. The models developed allow for the successful description of the complex fluid-phase behaviour of the relevant binary and ternary mixtures, including accurate predictions of systems which have not been used to determine the model parameters.

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Propan-2-one C3H6O + C4H10 Butane

Wichterle¹,

Linek²,

Wagner³

et al.

Binary Liquid Systems of Nonelectrolytes. Part 1

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Isothermal vapour–liquid equilibrium measurements for six binary systems of C4 hydrocarbons + 2-propanone

Cited by 17 publications

References 14 publications

Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT)

Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT)

The development of unlike induced association-site models to study the phase behaviour of aqueous mixtures comprising acetone, alkanes and alkyl carboxylic acids with the SAFT-γ Mie group contribution methodology

Propan-2-one C3H6O + C4H10 Butane

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