Dr. Simon Müller

 

Scientific Coordinator of "Molecular Methods for Separation Processes"


    Eißendorfer Str. 38

    Building O, Room 1.016

    21073 Hamburg

    Tel.: +49 40 42878 3642

    Mail: simon.mueller

    LinkedIn: Simon Müller


     

    Teaching:

    • Lecture Applied Thermodynamics (Thermodynamics IV)
    • Exercise Phase Equilibrium Thermodynamics (Thermodynamics III)
    • Practical Course TVT: Cloud Point Extraction
    Research

    Our work is focused on the structure-based calculation of thermophysical properties and predictive thermodynamics for thermal separation processes. Thermophysical properties are predicted by data-driven models such as group contribution, QSPR and Machine Learning. And the predictive thermodynamics are based on the openCOSMO-RS model.

    More info...

    Articles

    2025

    2024

    2023

    2022

    2021

    2020

    2019

    2018

    2016

    Presentations
    • Thermodynamics-informed graph neural networks for transition enthalpies
      R. Leenhouts; S. Jankelevitch; R. Raike; S. Müller; F. Vermeire, Ghent, Belgium (2025)
    • Incorporating intermolecular dispersion into openCOSMO-RS: Beyond halocarbons
      D. Grigorash; S. Müller; P. Paricaud; W. Yan; E. Stenby; I. Smirnova, Stuttgart, Germany (2024)
    • Unveiling the Thermodynamics of Stimuli-Responsive Gels: A COSMO-RS and Molecular Dynamics Study
      K. Eckert; S. Müller; I. Smirnova, Madrid, Spain (2024)
    • Towards Self Consistent Graph Neural Networks for Calculating The Ideal Gas Heat Capacity, Enthalpy, And Entropy
      A. Aouichaoui; S. Müller; J. Abildskov, Florence, Italy (2024)
    • Applying open COSMO-RS to Electrolyte Systems from Infinite Dilution to the Ionic Liquid State
      S. Müller; A. González de Castilla; I. Smirnova, Edinburgh, Scottland (2024)
    • A comprehensive approach to incorporating intermolecular dispersion into COSMO-RS model
      D. Grigorash; S. Müller; P. Paricaud; W. Yan; E. Stenby; I. Smirnova, Edinburgh, Scottland (2024)
    • Applying openCOSMO-RS to Electrolyte Systems from Infinite Dilution to the Ionic Liquid State
      S. Müller; A. González de Castilla; I. Smirnova, Orlando, USA (2023)
    • Degeneracy of the Parameter Space in SAFT-type Equations of State
      P. Walker; S. Müller; I. Smirnova, Hannover, Germany (2023)
    • Thermodynamic modelling of the swelling behaviour of stimuli-responsive gels in multicomponent systems using PC-SAFT
      K. Eckert; J. Bittner; S. Müller; X. Hu; I. Smirnova; W. Chapman, Cologne, Germany (2023)
    • Efficient parameterization of openCOSMO-RS from the ground up
      S. Müller; I. Smirnova, Graz, Austria (2022)
    • An open source COSMO-RS implementation beyond the sigma profile: including multiple descriptors efficiently
      S. Müller; T. Gerlach; A. González de Castilla; I. Smirnova, Online, Hamburg (2021)
    • A Gibbs-Duhem consistent extension of the Pitzer-Debye-Hückel term for dielectric decrement and underscreening
      A. González de Castilla; S. Müller; I. Smirnova, Online, Hamburg (2021)
    • Including Additional First-Principles Information Into the COSMO-RS-ES Model: A Study on the Local Polarizability
      S. Müller; E. Heid; I. Smirnova, Online, France (2021)
    • A modified closest approach parameter for the PDH term to address underscreening in low dielectric constants
      A. González de Castilla; S. Müller; I. Smirnova, Online, Hamburg (2021)
    • Refinement of the Predictive Electrolyte Model COSMO-RS-ES: General Improvements and Application to the Calculation of pKa Values
      S. Müller; A. Castilla; I. Smirnova, Duisburg, Germany (2019)
    • Calculating Thermodynamic Properties of Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
      S. Müller; I. Smirnova, Manchester, United Kingdom (2019)
    • Calculating Thermodynamic Properties of Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
      S. Müller; C. Taeschler; T. Grützner; I. Smirnova, Kassel, Germany (2018)
    • Solubility of Salts in Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
      S. Müller; I. Smirnova, Prague, Czech Republic (2018)
    • Calculation of Solid-Liquid-Equilibria of Salts in Mixtures of Solvents With a new COSMO-RS Based Model
      S. Müller; C. Taeschler; A. Klein; T. Grützner; I. Smirnova, Cologne, Germany (2018)
    • Calculation of Solid-Liquid-Equilibria of Salts in Organic Solvents and Solvent Mixtures Using the Predictive Model COSMO-RS
      S. Müller; C. Taeschler; T. Grützner; I. Smirnova, Dresden, Germany (2017)
    • Extension of COSMO-RS for the prediction of the salt effect on liquid-liquid equilibria
      T. Gerlach; S. Müller; I. Smirnova, Hamburg, Germany (2016)