Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures

Abstract

We present the latest developments in thermodynamic modeling using the SAFT-γ Mie group-contribution equation of state. The group database is updated, featuring now 58 groups; this expanded database incorporates new parameters for interactions between both like and unlike groups. This provides the capability to treat mixtures including alcohols, ethers, ketones, carboxylic acids, and acetates, amines, aromatic and cyclic compounds, electrolytes, inorganic acids, and some common solvents, such as water and acetone. A discussion is provided relating to the assignment of the groups, including some secondary groups that are introduced for multifunctional molecules to capture the influence of molecular polarization effects on the thermodynamic properties. Performance of the SAFT-γ Mie approach is illustrated for a wide variety of systems, highlighting its use in describing solid−liquid as well as vapor−liquid and liquid−liquid equilibria.

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

“…It is well documented that ibuprofen crystallizes by forming dimers around the carboxylic acid functional groups due to hydrogen bonding 49 ( Figure 6 ); the presence of dimers in solution can be modeled with the SAFT-γ Mie group-contribution approach 26 via the introduction of association sites on the carboxyl functional group, 27 accurately predicting the solubility of ibuprofen in organic solvents. Specifically, the root mean squared error in the logarithm (log 10 ) of the solubility of ibuprofen is found to be 0.12 log units when experimental data in acetone, n -butanol, water, and n -heptane are compared to the predicted values obtained with the model used in our current work, 27 , 30 over a range of temperatures. The predictions are especially accurate in water, acetone, and n -butanol, while the solubility of ibuprofen in n -heptane is underestimated.…”

“…This may be due to some extent to the fact that the solvents considered cover several chemical classes. As more group-interaction parameters are developed for the SAFT-γ Mie equation of state, 30 the range of solvents can be expanded further.…”

“…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.…”

Continuum-scale modelling of polymer blends using the Cahn–Hilliard equation: transport and thermodynamics

“…Since the use of PC-SAFT requires the availability of experimental LLE data to make the empirical correction in order to describe well the interfacial tension, its predictive capability is reduced. In that regard, advances in SAFT-based approaches such as the SAFT-γ Mie group contribution method [112][113][114] and/or other predictive thermodynamic models could avoid this issue and provide an avenue to predictively estimate the interfacial tension 105 .…”

Solubility of water in mixtures of (n-alkanes + n-perfluoroalkanes) and in n-perfluoroalkylalkanes: experiments and modelling with the SAFT-γ Mie group-contribution approach

“…The systems studied here are modelled with the SAFT-γ Mie group-contribution approach [41][42][43]. Each molecule is represented as a heteronuclear chain of fused spherical segments, which correspond to its different constituent chemical groups.…”