Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-γ Mie

Lecce, Silvia Di; Lazarou, Georgia; Khalit, Siti H.; Adjiman, Claire S.; Jackson, George; Galindo, Amparo; McQueen, Lisa

doi:10.1039/c9ra07057e

Cited by 16 publications

(17 citation statements)

References 62 publications

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“…In future work, we plan to incorporate this approach in the SAFT-g Mie group-contribution equation of state to develop models of complex organic ions as heteronuclear chains containing charged and uncharged segments, extending our recent work in this area. 163…”

Section: Discussionmentioning

confidence: 99%

Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulphuric, and carbonic acids

Kohns¹,

Lazarou²,

Kournopoulos³

et al. 2021

Preprint

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The distribution of ionic species in electrolyte systems is important in many fields of science and engineering, ranging from the study of degradation mechanisms to the design of systems for electrochemical energy storage. Often, other phenomena closely related to ionic speciation, such as ion pairing, clustering and hydrogen bonding, which are difficult to investigate experimentally, are also of interest. Here, we develop an accurate molecular approach, accounting for reactions as well as association and ion pairing, to deliver a predictive framework that helps validate experiment and guides future modelling of speciation phenomena of weak electrolytes. We extend the SAFT-VRE Mie equation of state [D. K. Eriksen et al., Mol. Phys., 2016, 114, 2724–2749] to study aqueous solutions of nitric, sulphuric, and carbonic acids, considering complete and partially dissociated models. In order to incorporate the dissociation equilibria, correlations to experimental data for the relevant thermodynamic equilibrium constants of the dissociation reactions are taken from the literature and are imposed as a boundary condition in the calculations. The models for water, the hydronium ion, and carbon dioxide are treated as transferable and are taken from our previous work. We present new molecular models for nitric acid, and the nitrate, bisulfate, sulfate, and bicarbonate anions. The resulting framework is used to predict a range of phase behaviour and solution properties of the aqueous acids over wide ranges of concentration and temperature, including the degree of dissociation, as well as the activity coefficients of the ionic species, and the activity of water and osmotic coefficient, density, and vapour pressure of the solutions. The SAFT-VRE Mie models obtained in this manner provide a means of elucidating the mechanisms of association and ion pairing in the systems studied, complementing the experimental observations reported in the literature.

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Section: Discussionmentioning

confidence: 99%

Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulphuric, and carbonic acids

Kohns¹,

Lazarou²,

Kournopoulos³

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

show abstract

“…Finally, aqueous solutions of carbon dioxide can be modelled accurately by assuming that water associates mainly with the CO 2 moiety of the bicarbonate anion, confirming quantum mechanical studies from the literature. In future work, we plan to incorporate this approach in the SAFT-γ Mie group contribution equation of state to develop models of complex organic ions as heteronuclear chains containing charged and uncharged segments, extending our recent work in this area 163 .…”

Section: Discussionmentioning

confidence: 99%

Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulphuric, and carbonic acids

Kohns

Lazarou

Kournopoulos

et al. 2020

Phys. Chem. Chem. Phys.

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“…Hutacharoen et al , 27 Di Lecce et al. , 28 Febra et al , 29 and Haslam et al ( 30 ) have recently shown that, thanks to the rigorous thermodynamic concepts that the SAFT-γ Mie EoS, the thermodynamic platform can provide high-quality predictions of the solubility of pharmaceutical compounds in a range of solvents, as well as liquid–liquid and vapor–liquid equilibria, all key properties for industrial applications.…”

Section: Methodsmentioning

confidence: 99%

Computer Aided Design of Solvent Blends for Hybrid Cooling and Antisolvent Crystallization of Active Pharmaceutical Ingredients

Watson

Jonuzaj

McGinty

et al. 2021

Org. Process Res. Dev.

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Choosing a solvent and an antisolvent for a new crystallization process is challenging due to the sheer number of possible solvent mixtures and the impact of solvent composition and crystallization temperature on process performance. To facilitate this choice, we present a general computer aided mixture/blend design (CAM b D) formulation for the design of optimal solvent mixtures for the crystallization of pharmaceutical products. The proposed methodology enables the simultaneous identification of the optimal process temperature, solvent, antisolvent, and composition of solvent mixture. The SAFT-γ Mie group-contribution approach is used in the design of crystallization solvents; based on an equilibrium model, both the crystal yield and solvent consumption are considered. The design formulation is implemented in gPROMS and applied to the crystallization of lovastatin and ibuprofen, where a hybrid approach combining cooling and antisolvent crystallization is compared to each method alone. For lovastatin, the use of a hybrid approach leads to an increase in crystal yield compared to antisolvent crystallization or cooling crystallization. Furthermore, it is seen that using less volatile but powerful crystallization solvents at lower temperatures can lead to better performance. When considering ibuprofen, the hybrid and antisolvent crystallization techniques provide a similar performance, but the use of solvent mixtures throughout the crystallization is critical in maximizing crystal yields and minimizing solvent consumption. We show that our more general approach to rational design of solvent blends brings significant benefits for the design of crystallization processes in pharmaceutical and chemical manufacturing.

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Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-γ Mie

Abstract: The properties of aqueous solutions of the CAGE deep eutectic solvent are predicted with the SAFT-γ Mie approach.

Cited by 16 publications

References 62 publications

Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulphuric, and carbonic acids

Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulphuric, and carbonic acids

Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulphuric, and carbonic acids

Computer Aided Design of Solvent Blends for Hybrid Cooling and Antisolvent Crystallization of Active Pharmaceutical Ingredients

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