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. 

Refinement of COSMO-RS for the calculation of phase equilibria in electrolyte solutions of mixed solvents

 

Teaching


  • Exercise Thermodynamics III (summer term)


Publications




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