10 citations · 10 across the 1 of their papers we have counts for
3 papers · 1 filter
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.…
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…
Confidence Interval and Uncertainty Propagation Analysis of SAFT-type Equations of State
Pierre J. Walker, Simon Mueller, Irina Smirnova
Thermodynamic models and, in particular, SAFT-type equations are vital in characterizing complex systems. This paper presents a framework for sampling parameter distributions in PC…