Simon Müller, M.Sc.
Research
Our work is focused on the refinement of the highly predictive COSMO-RS model to improve the description of phase equilibria in electrolyte systems. Several types of electrolyte systems are of importance with an emphasis on solid-liquid-equilibria of salts in mixtures of aqueous and organic solvents.
Teaching
- Exercise Thermodynamics III (summer term)
Publications
- L. Kröger, S. Müller, I. Smirnova, K. Leonhard
Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
The Journal of Physical Chemistry A 2020, 124, 4171-4181 - S. Kern, S. Liehr, L. Wander, M. Bornemann-Pfeiffer, S. Müller, M. Maiwald, S. Kowarik
Artificial neural networks for quantitative online NMR spectroscopy
Analytical and Bioanalytical Chemistry 2020, , - S. Müller, A. González de Castilla, C. Taeschler, A. Klein, I. Smirnova
Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems
Fluid Phase Equilib. 2020, 506, 112368 - S. Müller
Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model
J Cheminform 2019, 11, 57 - A. González de Castilla, J. Bittner, S. Müller, S. Jakobtorweihen, I. Smirnova
Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on g E -Models, Equations of State, and Molecular Dynamics
J. Chem. Eng. Data 2019, , - S. Müller, A. González de Castilla, C. Taeschler, A. Klein, I. Smirnova
Evaluation and refinement of the novel predictive electrolyte model COSMO-RS-ES based on solid-liquid equilibria of salts and Gibbs free energies of transfer of ions
Fluid Phase Equilib. 2019, 483, 165-174 - T. Gerlach, S. Müller, I. Smirnova
Development of a COSMO-RS based model for the calculation of phase equilibria in electrolyte systems
AIChE J. 2018, 64, 272-285 - E. Ritter, R. Racheva, S. Storm, S. Müller, T. Ingram, I. Smirnova
Influence of Inorganic Salts on the Phase Equilibrium of Triton X-114 Aqueous Two-Phase Systems
J. Chem. Eng. Data 2016, 61, 1496-1501
Posters and presentations
- S. Müller, A. Castilla, I. Smirnova
Refinement of the Predictive Electrolyte Model COSMO-RS-ES: General Improvements and Application to the Calculation of pKa Values
Thermodynamik–Kolloquium, Duisburg, Germany, 2019 - S. Müller, I. Smirnova
Calculating Thermodynamic Properties of Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
SMTG Annual Meeting: “Solving the electrolyte problem”, Manchester, United Kingdom, 2019 - S. Müller, C. Taeschler, T. Grützner, I. Smirnova
Calculating Thermodynamic Properties of Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
Thermodynamik–Kolloquium, Kassel, Germany, 2018 - S. Müller, I. Smirnova
Solubility of Salts in Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
ESAT, Prague, Czech Republic, 2018 - S. Müller, C. Taeschler, A. Klein, T. Grützner, I. Smirnova
Calculation of Solid-Liquid-Equilibria of Salts in Mixtures of Solvents With a new COSMO-RS Based Model
COSMO-RS Symposium, Cologne, Germany, 2018 - S. Müller, C. Taeschler, T. Grützner, I. Smirnova
Calculation of Solid-Liquid-Equilibria of Salts in Organic Solvents and Solvent Mixtures Using the Predictive Model COSMO-RS
Thermodynamik–Kolloquium, Dresden, Germany, 2017 - T. Gerlach, S. Müller, I. Smirnova
Extension of COSMO-RS for the prediction of the salt effect on liquid-liquid equilibria
Computational Chemistry Symposium, Hamburg, Germany, 2016