Extending the SAFT-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mi>γ</mml:mi></mml:math> Mie approach to model benzoic acid, diphenylamine, and mefenamic acid: Solubility prediction and experimental measurement

Febra, Sara; Bernet, Thomas; Mack, Corin; McGinty, John; Onyemelukwe, Ikechukwu I.; Urwin, Stephanie; Šefčı́k, Ján; Horst, Joop H. ter; Adjiman, Claire S.; Jackson, George; Galindo, Amparo

doi:10.1016/j.fluid.2021.113002

Cited by 10 publications

(13 citation statements)

References 96 publications

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“…As summarized by Haslam et al, 66 SAFT-γ Mie has been parametrized for a wide range of thermodynamic systems of industrial relevance. These include aqueous pharmaceutical substances, 67,68 electrolytic solutions, 66 and aqueous alkanolamine systems. 69 Despite its many successful implementations, SAFT-γ Mie cannot distinguish between structural isomers.…”

Section: Introductionmentioning

confidence: 99%

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Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Schulze-Hulbe,

Shaahmadi,

Burger

et al. 2023

Ind. Eng. Chem. Res.

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Replacement of aqueous alkanolamine-based carbon capture fluids with nonaqueous alternatives may be a promising route to reduce the energy requirements of current postcombustion carbon capture processes. In line with this, the s-SAFT-γ Mie predictive group contribution Equation of State is developed toward a description of the thermodynamic properties of nonaqueous alkanolamine-based carbon capture systems in this work. A consistent and systematic methodology is used to develop s-SAFT-γ Mie group interaction parameters required for modeling these systems. This entails extending the model to the primary amine (CH 2 NH 2 /NH 2 ) and secondary alcohol (CHOH) groups, as well as their interactions with the n-alkane (CH 2 and CH 3 ) and primary alcohol (CH 2 OH/OH) groups. Parameters were also developed for the interactions of CO 2 with the n-alkane, primary alcohol, and secondary alcohol groups, respectively. The model, with its active parameter sets, generally provides a robust description of the phase equilibria of the systems considered. This renders the developed parameters suitable for expanding the model to ternary-component alkanolamine-based nonaqueous carbon capture systems in further work.

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Section: Introductionmentioning

confidence: 99%

“…As summarized by Haslam et al, SAFT-γ Mie has been parametrized for a wide range of thermodynamic systems of industrial relevance. These include aqueous pharmaceutical substances, , electrolytic solutions, and aqueous alkanolamine systems …”

Section: Introductionmentioning

confidence: 99%

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Schulze-Hulbe,

Shaahmadi,

Burger

et al. 2023

Ind. Eng. Chem. Res.

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“…The solid–liquid solubility of compound i in a given solvent at a given temperature T and pressure P is obtained by solving the equality between the chemical potential of i in the solid phase, assumed pure here, and in the liquid phase: μ i S ( T , P , x i S =1) = μ i sat ( T , P , x sat ), where x sat is the mole fraction of the saturated solution. The solute mole fraction x i sat ( T , P , x sat ) can be calculated as .25ex2ex lefttrue ln ⁡ x i sat false( T , P , boldx sat false) = − Δ h i fus false( T i fus , P false) R true( 1 T − 1 T i fus true) − Δ c p , i false( T i fus , P false) R true( ln ( T i fus T ) − T i fus T + 1 true) − ln ⁡ γ i false( T , P , boldx sat…”

Section: Methodsmentioning

confidence: 99%

“…Recently, the SAFT-γ Mie approach has also been applied to systems of pharmaceutical interest: octanol–water partition coefficients for a range of active pharmaceutical ingredients were predicted by Hutacharoen et al, , aqueous mixtures of choline and geranate were modeled by Di Lecce et al, solubility predictions were obtained for mefenamic acid in a range of solvents by Febra et al, and pH solubility profiles of aqueous buffered solutions of ibuprofen and ketoprofen were predicted by Wehbe et al It has also been used to develop accurate models of amines and alkanolamines of interest in the field of carbon capture. , In addition, the predictive capability of SAFT-γ Mie has been tested with the Clapeyron.jl toolkit by Walker et al, and the transferability of the SAFT-γ Mie parameters has been examined by Crespo and Coutinho . An alternative treatment, referred to as (structural) s-SAFT-γ Mie, − has also been proposed to take into account functional group interactions.…”

Section: Introductionmentioning

confidence: 99%

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

Bernet,

Wehbe,

Febra

et al. 2023

J. Chem. Eng. Data

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The prediction of the thermodynamic properties of lactones is an important challenge in the flavor, fragrance, and pharmaceutical industries. Here, we develop a predictive model of the phase behavior of binary mixtures of lactones with hydrocarbons, alcohols, ketones, esters, aromatic compounds, water, and carbon dioxide. We extend the group-parameter matrix of the statistical associating fluid theory SAFT-γ Mie group-contribution method by defining a new cyclic ester group, denoted cCOO. The group is composed of two spherical Mie segments and two association electron-donating sites of type e 1 that can interact with association electron-accepting sites of type H in other molecules. The model parameters of the new cCOO group interactions (1 like interaction and 17 unlike interactions) are characterized to represent target experimental data of physical properties of pure fluids (vapor pressure, single-phase density, and vaporization enthalpy) and mixtures (vapor−liquid equilibria, liquid−liquid equilibria, solid−liquid equilibria, density, and excess enthalpy). The robustness of the model is assessed by comparing theoretical predictions with experimental data, mainly for oxolan-2-one, 5-methyloxolan-2-one, and oxepan-2-one (also referred to as γ-butyrolactone, γvalerolactone, and ε-caprolactone, respectively). The calculations are found to be in very good quantitative agreement with experiments. The proposed model allows for accurate predictions of the thermodynamic properties and highly nonideal phase behavior of the systems of interest, such as azeotrope compositions. It can be used to support the development of novel molecules and manufacturing processes.

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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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Extending the SAFT-γ Mie approach to model benzoic acid, diphenylamine, and mefenamic acid: Solubility prediction and experimental measurement

Cited by 10 publications

References 96 publications

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

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

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