Development of Thermodynamic Models Using Methods from Machine Learning

At the Chair of Thermodynamics (LTD), hybrid thermodynamic models are being developed. These hybrid thermodynamic models combine new methods from the field of machine learning with physical knowledge. This combination unites the advantages of data-driven methods with physically consistent predictions.

As part of my work at the LTD, I am involved in the further development of these models. The focus is particularly on the reliability of extrapolation to unknown substance systems. Additionally, I am engaged in implementing these hybrid models in open-source thermodynamic packages in the Julia programming language.

Scientific Papers

• S. Schmitt, H. Hasse, and S. Stephan: Measurements and Equation of State Modeling of the Density of Five 1-Alcohols (C6–C10) at Pressures of up to 120 MPa, J. Chem. Eng. Data 69 (2024) 2967-2983. [doi]
• D. Schaefer, B. Kunstmann, S. Schmitt, H. Hasse, and M. Kohns: Explosions of Nanodroplets Studied with Molecular Dynamics Simulations, Physics of Fluids 36 (2024) 037129. [doi]
• S. Mross, S. Schmitt, S. Stephan, K. Münnemann, and H. Hasse: Diffusion Coefficients in Mixtures of Poly(Oxymethylene) Dimethyl Ethers with Alkanes, Industrial & Engineering Chemistry Research 63 (2024) 1662–1669. [doi]
• S. Schmitt, H. Hasse, and S. Stephan: Entropy Scaling Framework for Transport Properties using Molecular-based Equations of State, Journal of Molecular Liquids 395 (2023) 123811. [doi]
• S. Schmitt, G. Kanagalingam, F. Fleckenstein, D. Froescher, H. Hasse, and S. Stephan: Extension of the MolMod Database to Transferable Force Fields, Journal of Chemical Information and Modeling 63 (2023) 7148–7158. [doi]
• P. Wingertszahn, S. Schmitt, S. Thielen, M. Oehler, B. Magyar, O. Koch, H. Hasse, and S. Stephan: Measurement, Modelling, and Application of Lubricant Properties at Extreme Pressures, Tribologie und Schmierungstechnik 70 (2023) 5–12. [doi]
• G. Kanagalingam, S. Schmitt, F. Fleckenstein, and S. Stephan: Data Scheme and Data Format for Transferable Force Fields for Molecular Simulation, Scientific Data 10 (2023) 495. [doi]
• S. Stephan, S. Schmitt, H. Hasse, and H. M. Urbassek: Molecular Dynamics Simulation of the Stribeck Curve: Boundary Lubrication, Mixed Lubrication, and Hydrodynamic Lubrication on the Atomistic Level, Friction 11(2023) 2342–2366. [doi]
• S. Schmitt, S. Stephan, B. Kirsch, J.C. Aurich, H.M. Urbassek, H. Hasse: Molecular Dynamics Simulation of Cutting Processes: The Influence of Cutting Fluids at the Atomistic Scale, In: Proceedings of the 3rd Conference on Physical Modeling for Virtual Manufacturing Systems and Processes, Springer International Publishing, Cham (2023) 260–280. [doi]
• S. Schmitt, F. Fleckenstein, H. Hasse, S. Stephan: Comparison of Force Fields for the Prediction of Thermophysical Properties of Long Linear and Branched Alkanes, The Journal of Physical Chemistry B, 127 (2023) 1789–1802. [doi]
• S. Schmitt, T. Vo, M.P. Lautenschlaeger, S. Stephan, H. Hasse: Molecular dynamics simulation study of heat transfer across solid–fluid interfaces in a simple model system, Molecular Physics, 120 (2022) e2057364. [doi]
• S. Schmitt, S. Stephan, B. Kirsch, J. C. Aurich, E. Kerscher, H. M. Urbassek, H. Hasse: Molecular Simulation Study on the Influence of the Scratching Velocity on Nanoscopic Contact Processes, In: 2nd International Conference of the DFG International Research Training Group 2057 – Physical Modeling for Virtual Manufacturing (iPMVM 2020), Open Access Series in Informatics (OASIcs), Schloss Dagstuhl – Leibniz-Zentrum für Informatik, 89 (2021) 17:1-17:16. [doi]

Presentations

• S. Schmitt, S. Stephan, H. Hasse: Prediction of Transport Properties of Lubricants at Extreme Conditions by Molecular Simulation and Entropy Scaling, Joint European Thermodynamics Conference (JETC) 2023, 12.06. - 17.06.2023, Salerno, Italien.
• P. Wingertszahn, S. Schmitt, S. Thielen, S. Stephan, M. Oehler, O. Koch, H. Hasse: Measurement and Modelling of Lubricant Properties at Extremely High Pressure, nextlub - 1st International Conference on Tribology and Sustainable Lubrication, 18.04. - 19.04.2023, Düsseldorf.
• S. Schmitt, S. Stephan, H. Hasse: Force Fields for the Prediction of Transport Properties of Lubricants at Extreme Conditions, International Workshop on Molecular Modeling and Simulation, 02.03. - 03.03.2023, Frankfurt am Main.
• S. Schmitt, S. Stephan, H. Hasse: Force Fields for the Prediction of Transport Properties of Lubricants at Extreme Conditions, AIChE Annual Meeting 2022, 13.11. - 18.11.22, Phoenix, USA.
• S. Schmitt, S. Stephan, H. Hasse: Heat Transfer at Solid-Fluid Interfaces: A Molecular Dynamics Simulation Study of the Kapitza Effect, AIChE Annual Meeting 2022, 13.11. - 18.11.22, Phoenix, USA.
• S. Schmitt, S. Stephan, H. Hasse: Heat Transfer at Solid-Fluid Interfaces: A Molecular Dynamics Simulation Study of the Kapitza Effect, Thermodynamik Kolloquium 2022, 26.-28.09.2022, Chemnitz.

Posters

• S. Schmitt, H. Hasse, S. Stephan: Entropy Scaling Framework for Predicting Transport Properties using Molecular-Based Equations of State, Thermodynamik Kolloquium 2023, 25.-27.09.2023, Hannover.
• S. Schmitt, G. Kanagalingam, D. Fröscher, F. Fleckenstein, H. Hasse, S. Stephan, Extension of the MolMod Database to Transferable Force Fields, AIChE Annual Meeting 2022, 13.11. - 18.11.22, Phoenix, USA.
• S. Schmitt, S. Stephan, H. Hasse: Force Fields for the Prediction of Thermophysical Properties of Lubricants at Extreme Conditions, Thermodynamik Kolloquium 2022, 26.-28.09.2022, Chemnitz.
• S. Schmitt, S. Stephan, H. Hasse: A Comparison of Classical Force Fields for the Prediction of Transport Properties of Lubricants, Thermodynamik-Kolloquium 2021, 27.-29.03.2021, online.
• S. Schmitt, S. Stephan, H. Hasse: A Comparison of Classical Force Fields for the Prediction of Transport Properties of Lubricants, International Workshop on Molecular Modeling and Simulation, 01.-02.03.2021, Frankfurt am Main.
• S. Schmitt, S. Stephan, H. Hasse: Investigation of the Influence of the Chain Lenght of Alkanes in a Nanotribological System, Thermodynamik-Kolloquium 2019, 30.09.-02.10.2019, Duisburg.