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

• Main Authors: Müller, Simon, Nevolianis, Thomas, Garcia-Ratés, Miquel, Riplinger, Christoph, Leonhard, Kai, Smirnova, Irina
• Format: Report
• Language: unknown
• Published: arXiv 2024
• Subjects: Chemical Physics physics.chem-ph; Soft Condensed Matter cond-mat.soft; Computational Physics physics.comp-ph; FOS Physical sciences; Orca
• Online Access: https://dx.doi.org/10.48550/arxiv.2407.03434; https://arxiv.org/abs/2407.03434

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 ...