Department of Mechanical and Process Engineering

Overview

We develop physical models for predicting material properties and processes at the atomistic level for engineering applications such as energy technology and process engineering. This theoretical work is combined with experimental measurements to validate the models.

 

Our research focuses are:

  • Transport properties in bulk phases and interfaces. For this purpose, molecular simulations, experiments, and physical models are developed and applied. The goal is to provide reliable predictions of transport properties in cases where no experimental data are available.
  • Development of physical thermodynamic models that enable reliable extrapolation behavior, even under extreme conditions.
  • Development of software tools for molecular thermodynamics in the areas of molecular simulation, fluid theory and databases of physical substance models.
  • Investigation and improvement of the reproducibility of computer experiments in molecular thermodynamics.

Project

Current Projects:

  • DFG Research Grant Project - Prediction of transport properties using entropy scaling.
  • Modeling of transport properties using molecular-based equations of state.
  • DFG Research Training Group GRK 2908 - Value from Wastewater (WERA): Thermodynamic modeling of phosphorus recovery from wastewater, modeling of electrolyte solution properties, modeling and simulation of adsorption processes.
  • EU Horizon Europe - Battery Cell Assembly Twin (BatCAT): Molecular modeling and simulation of electrolyte solutions and multiscale simulation.
  • BMBF Project - Wind turbines with integrated second-life computing clusters (WindHPC): Sustainable molecular modeling and simulation, critical analysis of reproducibility issues, and data reuse.
  • KSB Foundation - Autonomous development of physical models for real substances: Development of molecular-based equation of state models with reliable extrapolation behavior.

 

Successfully Completed Projects:

  • KSB Foundation - Thermodynamic modeling of lubricants for tribological simulations: Application of molecular-based equations of state and entropy scaling to predict lubricant properties under extreme conditions.
  • DFG Research Training Group IRTG 2057 - Physical Modeling for Virtual Manufacturing Systems and Processes: Modeling and simulation of friction and machining at the atomic level.
  • DFG Research Grant Project - Molecular simulation study on the behavior of SARS-CoV-2 viruses in aerosols: Molecular simulation of the interaction of SARS-CoV-2 viruses with aerosol droplet surfaces.
  • SFB 926 Component Surfaces: Morphology at the Microscale (as an associated member): Molecular simulation of adsorption, wetting, and transport processes on component surfaces.