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arXiv · 2407.03434

Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS

Simon Müller·Thomas Nevolianis·Miquel Garcia-Ratés·Christoph Riplinger·Kai Leonhard·Irina Smirnova
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Abstract

The accurate prediction of solvation free energies is critical for understanding various phenomena in the liquid phase, including reaction rates, equilibrium constants, activity coefficients, and partition coefficients. Despite extensive research, precise prediction of solvation free energies remains challenging. In this study, we introduce openCOSMO-RS 24a, an improved version of the open-source COSMO-RS model, capable of predicting solvation free energies alongside other liquid-phase properties. We parameterize openCOSMO-RS 24a using quantum chemical calculations from ORCA 6.0, leveraging a comprehensive dataset that includes solvation free energies, partition coefficients, and infinite dilution activity coefficients for various solutes and solvents at 25 °C. Additionally, we develop a Quantitative Structure-Property Relationships model to predict molar volumes of the solvents, an essential requirement for predicting solvation free energies from structure alone. Our results show that openCOSMO-RS 24a achieves an average absolute deviation of 0.45 kcal/mol for solvation free energies, 0.76 for partition coefficients, and 0.51 for infinite dilution activity coefficients, demonstrating improvements over the previous openCOSMO-RS 22 parameterization and comparable results to COSMOtherm 24 TZVP. A new command line interface for openCOSMO-RS 24a was developed which allows easy acces to the solvation energy model directly from within ORCA 6.0. This represents a significant advancement in the predictive modeling of solvation free energies and other solution-phase properties, providing researchers with a robust tool for applications in chemical and materials science.

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Simon Müller, Thomas Nevolianis, Miquel Garcia-Ratés, Christoph Riplinger, Kai Leonhard, Irina Smirnova. 2024-07-03. Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS. https://doi.org/10.1016/j.fluid.2024.114250

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