Extension of COSMO-RS to Electrolyte Solutions

During the last 25 years COSMO-RS, the Conductor-like Screening Model for Real Solvents [1] has been established as a distinctive device for predicting equilibrium thermodynamic properties of liquid systems. Providing a first principle based alternative to force-field driven molecular dynamics simulation methods on the one hand, and to empirical QSPR or group contribution methods on the other hand, COSMO-RS has become a versatile toolbox in various areas of application, from chemical engineering and pharmaceutical formulation to environmental properties and life science applications. A limitation of the method has been the prediction of aqueous electrolyte systems containing hard inorganic ions, such as monoatomic metal ions. The neglect of long-range electrostatic interactions of ions in the classic COSMO-RS model lead to a somewhat lower prediction quality than for nonelectrolyte systems. The COSMO-RS-ES model of Ingram et al. [2,3] addressed these problems, but it’s application was limited to specific electrolyte solutions of inorganic atomic ions. In this presentation a snapshot of the ongoing effort to further improve the prediction quality and to generalize the applicability of the COSMO-RS-ES model is given [4,5]. The applicability and predictivity of the enhanced COSMO-RS-ELYTE model is assessed through a recent implementation of the model in the BIOVIA COSMOtherm program package [6].

References

[1] F. Eckert, A. Klamt, AIChE Journal 2002, 48, 369-385

[2] T. Ingram, T. Gerlach, T. Mehling, I. Smirnova, Fluid Phase Equilibria 314 (2012) 29-37.

[3] T. Gerlach, T. Ingram, G. Sieder, I. Smirnova, Fluid Phase Equilibria 461 (2018) 39-50.

[4] S. Müller, A. González de Castilla, C. Taeschler, A. Klein, I. Smirnova, Fluid Phase Equilibria 483 (2019) 165-174.

[5] A. González de Castilla, S. Müller, I. Smirnova, Journal of Molecular Liquids 326 (2021) 115204

[6] BIOVIA, Dassault Systèmes, BIOVIA COSMOtherm (Release 2022). Dassault Systèmes, Germany 2021.

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