Publications (51)
Molecular simulation of nano-dispersed fluid phases
Martin Horsch, Hans Hasse
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation…
KnowTD-An Actionable Knowledge Representation System for Thermodynamics
Luisa Vollmer, Sophie Fellenz, Fabian Jirasek +2
We demonstrate that thermodynamic knowledge acquired by humans can be transferred to computers so that the machine can use it to solve thermodynamic problems and produce explainabl…
The excess equimolar radius of liquid drops
Martin Horsch, Hans Hasse, Alexander K. Shchekin +5
The curvature dependence of the surface tension is related to the excess equimolar radius of liquid drops, i.e., the deviation of the equimolar radius from that defined with the ma…
Automated Batch Distillation Process Simulation for a Large Hybrid Dataset for Deep Anomaly Detection
Jennifer Werner, Justus Arweiler, Indra Jungjohann +4
Anomaly detection (AD) in chemical processes based on deep learning offers significant opportunities but requires large, diverse, and well-annotated training datasets that are rare…
Deep Anomaly Detection on Tennessee Eastman Process Data
Fabian Hartung, Billy Joe Franks, Tobias Michels +15
This paper provides the first comprehensive evaluation and analysis of modern (deep-learning) unsupervised anomaly detection methods for chemical process data. We focus on the Tenn…
Molecular simulation of the surface tension of real fluids
Stephan Werth, Martin Horsch, Hans Hasse
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The consid…