90 citations · 208 across the 7 of their papers we have counts for
4 papers · 1 filter
An Electrolyte Equation of State Based on openCOSMO-RS: From Aqueous Solutions to Non-Aqueous Systems
Leander Rausdzus, Simon Müller
Predictive COSMO-RS-based electrolyte models such as COSMO-RS-ES describe electrolyte solutions from quantum-chemical information, but treat the liquid as incompressible and give n…
Conformer diversity over quantity in COSMO-RS-based LLE predictions
Ilah Joos, Simon Müller, Jeriffa De Clercq +3
Accurate prediction of phase equilibria is essential for chemical process design, particularly in systems characterized by complex intermolecular interactions. This work investigat…
CRAFT-ε: A Conformer-Resolved Atom- and Fragment-based Theory for the Static Relative Permittivity of Pure Organic Liquids
Simon Müller
The static relative permittivity is an important property in thermodynamic modeling, electrochemistry, and solvent design, but predicting it directly from molecular structure remai…
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.…