Publications – Sebastian Schmitt

Hybrid machine learning for enhanced prediction of diffusion coefficients in liquids

Journal Article

J. Wagner, Z. Romero, K. Münnemann, S. Schmitt, T. Specht, H. Hasse, F. Jirasek, Physical Chemistry Chemical Physics 28 (2026) 25407–25416.

DOI: 10.1039/d6cp00793g

Learning atomic interactions for the thermodynamics of liquid mixtures

Preprint

M. Hoffmann, S. Schmitt, H. Hasse, F. Jirasek, arXiv (2026).

DOI: 10.48550/arXiv.2610.36440

Hybrid Machine Learning for Enhanced Prediction of Diffusion Coefficients in Liquids

Preprint

J. Wagner, Z. Romero, K. Münnemann, S. Schmitt, T. Specht, H. Hasse, F. Jirasek, arXiv (2026).

DOI: 10.48550/arXiv.2603.02761

Artificial intelligence in thermodynamics: hybrid modeling of thermophysical properties of fluids

Journal Article

H. Hasse, S. Schmitt, F. Jirasek, Current Opinion in Chemical Engineering 51 (2026) 101236.

DOI: 10.1016/j.coche.2026.101236

Measurements and Entropy Scaling of the Viscosity of 1-Octanol at Pressures up to 600 MPa

Journal Article

D. Alt, S. Schmitt, H. Hasse, S. Stephan, International Journal of Thermophysics 46 (2025) 137.

DOI: 10.1007/s10765-025-03612-7

Entropy scaling for diffusion coefficients in fluid mixtures

Journal Article

first author

S. Schmitt, H. Hasse, S. Stephan, Nature Communications 16 (2025) 2611.

DOI: 10.1038/s41467-025-57780-z

Entropy Scaling for Diffusion Coefficients in Mixtures

Preprint

first author

S. Schmitt, H. Hasse, S. Stephan, arXiv (2024).

DOI: 10.48550/arXiv.2409.17615

Measurements and Equation of State Modeling of the Density of Five 1-Alcohols (C6–C10) at Pressures of up to 120 MPa

Journal Article

first author

S. Schmitt, H. Hasse, S. Stephan, Journal of Chemical & Engineering Data 69 (2024) 2967–2983.

DOI: 10.1021/acs.jced.4c00265

Explosions of nanodroplets studied with molecular dynamics simulations

Journal Article

D. Schaefer, B. Kunstmann, S. Schmitt, H. Hasse, M. Kohns, Physics of Fluids 36 (2024) 037129.

DOI: 10.1063/5.0190455

Entropy scaling framework for transport properties using molecular-based equations of state

Journal Article

first author

S. Schmitt, H. Hasse, S. Stephan, Journal of Molecular Liquids 395 (2024) 123811.

DOI: 10.1016/j.molliq.2023.123811

Diffusion coefficients in mixtures of poly(oxymethylene) dimethyl ethers with alkanes

Journal Article

S. Mross, S. Schmitt, S. Stephan, K. Münnemann, H. Hasse, Industrial & Engineering Chemistry Research 63 (2024) 1662–1669.

DOI: 10.1021/acs.iecr.3c03839

Molecular Simulation and Entropy Scaling Modeling of Transport Properties

PhD Thesis

first author

S. Schmitt, PhD thesis, RPTU University Kaiserslautern (2025).

DOI: 10.26204/KLUEDO/8570

Measurement, modelling, and application of lubricant properties at extreme pressures

Journal Article

P. Wingertszahn, S. Schmitt, S. Thielen, M. Oehler, B. Magyar, O. Koch, H. Hasse, S. Stephan, Tribologie und Schmierungstechnik 70 (2023) 5–12.

DOI: 10.24053/TuS-2023-0017

Data scheme and data format for transferable force fields for molecular simulation

Journal Article

G. Kanagalingam, S. Schmitt, F. Fleckenstein, S. Stephan, Scientific Data 10 (2023) 495.

DOI: 10.1038/s41597-023-02369-8

Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level

Journal Article

S. Stephan, S. Schmitt, H. Hasse, H. Urbassek, Friction 11 (2023) 2342–2366.

DOI: 10.1007/s40544-023-0745-y

Comparison of force fields for the prediction of thermophysical properties of long linear and branched alkanes

Journal Article

first author

S. Schmitt, F. Fleckenstein, H. Hasse, S. Stephan, The Journal of Physical Chemistry B 127 (2023) 1789–1802.

DOI: 10.1021/acs.jpcb.2c07997

Extension of the MolMod Database to Transferable Force Fields

Journal Article

first author

S. Schmitt, G. Kanagalingam, F. Fleckenstein, D. Froescher, H. Hasse, S. Stephan, Journal of Chemical Information and Modeling 63 (2023) 7148–7158.

DOI: 10.1021/acs.jcim.3c01484

Molecular Dynamics Simulation of Cutting Processes: The Influence of Cutting Fluids at the Atomistic Scale

Conference Proceedings

first author

S. Schmitt, S. Stephan, B. Kirsch, J. Aurich, H. Urbassek, H. Hasse, In: Proceedings of the 3rd Conference on Physical Modeling for Virtual Manufacturing Systems and Processes (2023) 260–280.

DOI: 10.1007/978-3-031-35779-4_14

Molecular dynamics simulation study of heat transfer across solid-fluid interfaces in a simple model system

Journal Article

first author

S. Schmitt, T. Vo, M. Lautenschlaeger, S. Stephan, H. Hasse, Molecular Physics 120 (2022) e2057364.

DOI: 10.1080/00268976.2022.2057364

Molecular simulation study on the influence of the scratching velocity on nanoscopic contact processes

Journal Article

first author

S. Schmitt, S. Stephan, B. Kirsch, J. Aurich, E. Kerscher, H. Urbassek, H. Hasse, 2nd International Conference of the DFG International Research Training Group 2057 – Physical Modeling for Virtual Manufacturing (iPMVM 2020) 89 (2021) 17:1–17:16.

DOI: 10.4230/OASIcs.iPMVM.2020.17