Description of the mutual solubilities of fatty acids and water with the CPA EoS

The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment.In spite of its huge interest there was no model able for a qualitative description of the mutual solubility of water and hydrocarbons for a broad range of systems in a wide range of thermodynamic conditions. In this work it is shown that an equation of state incorporating association known as the CPA EoS is able to produce an excellent description of the mutual solubilities of water and several aliphatic and aromatic hydrocarbons in a broad range of pressures and temperatures.

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“…Quadratic and linear correlations for the variation of these parameters with the van der Waals volume were proposed in that study [40].…”

Section: Resultsmentioning

confidence: 98%

Mutual solubilities of hydrocarbons and water with the CPA EoS

Oliveira

Coutinho

Queimada

2007

Fluid Phase Equilibria

145

103

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“…These acids are fundamental materials, and many of them used as food additives and preservatives for preventing food deterioration, pharmaceutical and chemical industries [1,2]. The removal and recovery of carboxylic acids as valuable commodity chemicals is necessary due to both economical and environmental aspects.…”

Section: Introductionmentioning

confidence: 99%

Ternary liquid–liquid phase equilibria of (water–carboxylic acid–1-undecanol) systems at 298.15K

Gündogdu¹,

Çehreli

2012

Fluid Phase Equilibria

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“…Aqueous mixtures of short-chain carboxylic acids are fully miscible under ambient conditions, although they exhibit lowboiling azeotropes from acetic to butanoic acid [21] (a reflection of the presence of strongly hydrophobic alkyl groups). Indeed mixtures of pentanoic acid and longer carboxylic acids with water exhibit liquid-liquid immiscibility at ambient conditions [22]. This type of phase behaviour is similar to that of aqueous mixtures of 1-alkanols, although the liquid-liquid immiscibility at ambient conditions first appears for butan-1-ol [23], with its shorter alkyl chain.…”

Section: Introductionmentioning

confidence: 98%

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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Description of the mutual solubilities of fatty acids and water with the CPA EoS

Cited by 46 publications

References 37 publications

Mutual solubilities of hydrocarbons and water with the CPA EoS

Mutual solubilities of hydrocarbons and water with the CPA EoS

Ternary liquid–liquid phase equilibria of (water–carboxylic acid–1-undecanol) systems at 298.15K

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

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