Dr.-Ing. Simon Müller
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
- Practical Course TVT: Cloud Point Extraction
Publications
2022
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On the analogy between the restricted primitive model and capacitor circuits. Part II: A generalized Gibbs-Duhem consistent extension of the Pitzer-Debye-Hückel term with corrections for low and variable relative permittivity
Journal of Molecular Liquids 360 : 119398 (2022-08-15)
Publisher DOI -
An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors
Fluid Phase Equilibria 560 : 113472 (2022-09)
Publisher DOI
2021
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On the analogy between the restricted primitive model and capacitor circuits: Semi-empirical alternatives for over- and underscreening in the calculation of mean ionic activity coefficients
Journal of Molecular Liquids (326): 115204 (2021-03-15)
Publisher DOI -
Physicochemical characterization and simulation of the solid-liquid equilibrium phase diagram of terpene-based eutectic solvent systems
Molecules 26 (6): 1801 (2021)
Open Access | Publisher DOI
2020
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Thermodynamic and transport properties modeling of deep eutectic solvents: a review on gE-models, equations of state, and molecular dynamics
Journal of Chemical and Engineering Data 3 (65): 943-967 (2020)
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Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems
Fluid Phase Equilibria (506): 112368 (2020-02-15)
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Artificial neural networks for quantitative online NMR spectroscopy
Analytical and Bioanalytical Chemistry 18 (412): 4447-4459 (2020-07-01)
Open Access | Publisher DOI -
Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
Journal of Physical Chemistry A 20 (124): 4171-4181 (2020-05-21)
Publisher DOI -
Application and refinement of COSMO-RS-ES for calculating phase equilibria of electrolyte systems at high concentrations in mixed and non-aqueous solvents
Technische Universität Hamburg (2020)
Open Access
2019
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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 Equilibria (483): 165-174 (2019-03-15)
Publisher DOI -
Flexible heuristic algorithm for automatic molecule fragmentation : application to the UNIFAC group contribution model
Journal of Cheminformatics 1 (11): Art.-Nr. 57 (2019)
Open Access | Publisher DOI
2018
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Development of a COSMO-RS based model for the calculation of phase equilibria in electrolyte systems
AIChE Journal 1 (64): 272-285 (2018-01)
Publisher DOI
2016
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Extension of COSMO-RS for the prediction of the salt effect on liquid-liquid equilibria
Open Access -
Influence of inorganic salts on the phase equilibrium of triton X-114 aqueous two-phase systems
Journal of Chemical and Engineering Data 4 (61): 1496-1501 (2016-04-14)
Publisher DOI
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