90 citations · 208 across the 7 of their papers we have counts for
8 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.…
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…
Calculation of Thermodynamic Equilibria with the Predictive Electrolyte Model COSMO-RS-ES: Improvements for Low Permittivity Systems
Simon Müller, Andrés González de Castilla, Christoph Taeschler +2
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25°C in which strong ion pairing is expected due to a low static permittivity of th…
Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A review on gE-models, equations of state and molecular dynamics
Andrés González de Castilla, Jan Philipp Bittner, Simon Müller +2
Deep eutectic solvents (DESs) have gained attention in recent years as attractive alternatives to traditional solvents. There is a growing number of publications dealing with the t…