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
Articles
2023
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Dualistic Role of Alcohol in Micelle Formation and Structure from iSAFT Based Density Functional Theory and COSMOplex
Industrial and Engineering Chemistry Research 62 (4): 1968-1983 (2023-02-01)
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Impact of extended long-range electrostatics on the correlation of liquid-liquid equilibria in aqueous ionic liquid systems
Fluid Phase Equilibria 569: 113765 (2023-06)
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2022
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Design of a green chemoenzymatic cascade for scalable synthesis of bio-based styrene alternatives
Green Chemistry 24: 6889-6899 (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)
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An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors
Fluid Phase Equilibria 560 : 113472 (2022-09)
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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)
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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)
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Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
Journal of Physical Chemistry A 20 (124): 4171-4181 (2020-05-21)
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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)
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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)
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2016
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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)
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