Dr.-Ing. Simon Müller
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.
Teaching
- Exercise Phase Equilibrium Thermodynamics
- Practical Course TVT: Cloud Point Extraction
Articles
2025
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Self-solvation energies: extended open database and GNN-based prediction
Fluid Phase Equilibria 592: 114335 (2025)
Open Access | Publisher DOI
2024
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Exploring pNIPAM lyogels : experimental study on swelling equilibria in various organic solvents and mixtures, supported by COSMO-RS analysis
Fluid Phase Equilibria 586: 114182 (2024)
Open Access | Publisher DOI -
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
Fluid Phase Equilibria 589: 114250 (2025)
Open Access | Publisher DOI -
Thermodynamic modeling using extended UNIQUAC and COSMO-RS-ES models : case study of the cesium nitrate-water system over a large range of temperatures
Fluid Phase Equilibria 580: 114037 (2024)
Open Access | Publisher DOI -
Confidence-interval and uncertainty-propagation analysis of SAFT-type equations of state
Journal of Chemical and Engineering Data 69 (2): 495–508 (2024)
Publisher DOI -
Predicting the relative static permittivity: a group contribution method based on perturbation theory
Journal of Chemical and Engineering Data 69 (2): 414–426 (2024)
Open Access | Publisher DOI
2023
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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)
Publisher DOI -
Deep Eutectic Solvents for the Enzymatic Synthesis of Sugar Esters: A Generalizable Strategy?
ACS Sustainable Chemistry and Engineering 11 (15): (2023-04-17)
Open Access | Publisher DOI -
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)
Publisher DOI
2022
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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)
Publisher DOI -
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 -
Design of a green chemoenzymatic cascade for scalable synthesis of bio-based styrene alternatives
Green Chemistry 24: 6889-6899 (2022)
Open Access | Publisher DOI
2021
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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 -
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
2020
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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)
Publisher DOI -
Artificial neural networks for quantitative online NMR spectroscopy
Analytical and Bioanalytical Chemistry 18 (412): 4447-4459 (2020-07-01)
Open Access | Publisher DOI -
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)
Publisher DOI -
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)
Open Access | Publisher DOI
2019
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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 -
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
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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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
Poster
Presentations
- Thermodynamics-informed graph neural networks for transition enthalpies
R. Leenhouts; S. Jankelevitch; R. Raike; S. Müller; F. Vermeire, ESCAPE | 35, Ghent, Belgium (2025) - Predicting solvation free energies of ions via deep learning
J. Zheng; T. Nevolianis; S. Müller; M. Baumann; S. Tshepelevitsh; I. Kaljurand; I. Leito; I. Smirnova; K. Leonhard; W. Green, ACS Spring 2025, San Diego, USA (2025) - Incorporating intermolecular dispersion into openCOSMO-RS: Beyond halocarbons
D. Grigorash; S. Müller; P. Paricaud; W. Yan; E. Stenby; I. Smirnova, Thermodynamik-Kolloquium 2024, Stuttgart, Germany (2024) - Unveiling the Thermodynamics of Stimuli-Responsive Gels: A COSMO-RS and Molecular Dynamics Study
K. Eckert; S. Müller; I. Smirnova, 2nd International Seminar on Modelling, Simulation and Machine Learning for the Rapid Development of Porous Materials., 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, ESCAPE34 - PSE24, 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, European Symposium on Applied Thermodynamics 2024, 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, European Symposium on Applied Thermodynamics 2024, 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, AIChE, Orlando, USA (2023) - Degeneracy of the Parameter Space in SAFT-type Equations of State
P. Walker; S. Müller; I. Smirnova, Thermodynamik-Kolloquium 2023, 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, MSML Conference, Cologne, Germany (2023) - Efficient parameterization of openCOSMO-RS from the ground up
S. Müller; I. Smirnova, European Symposium on Applied Thermodynamics 2021, Graz, Austria (2022) - A Gibbs-Duhem consistent extension of the Pitzer-Debye-Hückel term for dielectric decrement and underscreening
A. González de Castilla; S. Müller; I. Smirnova, Thermodynamik-Kolloquium 2021, Online, Hamburg (2021) - An open source COSMO-RS implementation beyond the sigma profile: including multiple descriptors efficiently
S. Müller; T. Gerlach; A. González de Castilla; I. Smirnova, Thermodynamik-Kolloquium 2021, Online, Hamburg (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, European Symposium on Applied Thermodynamics 2021, 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, European Symposium on Applied Thermodynamics 2021, Online, France (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, Thermodynamik–Kolloquium, 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, SMTG Annual Meeting: “Solving the electrolyte problem”, 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, Thermodynamik–Kolloquium, 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, ESAT, 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, COSMO-RS Symposium, 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, Thermodynamik–Kolloquium, Dresden, Germany (2017) - Extension of COSMO-RS for the prediction of the salt effect on liquid-liquid equilibria
T. Gerlach; S. Müller; I. Smirnova, Computational Chemistry Symposium, Hamburg, Germany (2016)