4 papers
Extension of openCOSMO-RS Into a Full Open-Source Equation of State: Implementation, Parameterization, and Benchmarking
Jan Markgraf, D. G. Lisboa Girardi, Irina Smirnova +1
The COSMO-SAC-Phi model developed by Soares et al. extends the COSMO-SAC activity-coefficient framework into a full equation of state by explicitly accounting for pressure effects.…
Exploring pNIPAM Lyogels: Experimental Study on Swelling Equilibria in Various Organic Solvents and Mixtures, Supported by COSMO-RS Analysis
Kathrin Marina Eckert, Simon Müller, Gerrit A. Luinstra +1
Stimuli-responsive lyogels are considered to be smart materials due to their capability of undergoing significant macroscopic changes in response to external triggers. Due to their…
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
Simon Müller, Thomas Nevolianis, Miquel Garcia-Ratés +3
The accurate prediction of solvation free energies is critical for understanding various phenomena in the liquid phase, including reaction rates, equilibrium constants, activity co…
A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 1: Halocarbons
Daria Grigorash, Simon Müller, Patrice Paricaud +3
The COSMO-RS (Conductor-like Screening Model for Real Solvents) is a predictive thermodynamic model that has found diverse applications in various domains like chemical engineering…