Simulation Science

Making::Simulations::Work

About

We are an international group of researchers with backgrounds in chemical and mechanical engineering, as well as chemistry. We aim on simulation projects in the field of complex fluid flow (mainly polymer melts, and granular materials), multiphase flow (e.g., bubbly flows, gas-particle suspensions, 3-phase flows), as well as reactive flows. Our simulation philosophy is based on a bottom-up strategy, i.e., we aim on a systematic understanding of small-scale phenomena to obtain scientifically-sound closures for larger scales. For this purpose, we use simulations at various scales, but only a limited set of experiments, to advance science in our field.

Our vision is "Making::Simulations::Work": in collaboration with our partners, we establish simulation tools that are useful to a wide range of scientists and industry partners.

We are embedded into a international network of researcher, and frequently interact with national and international companies. We are eager to tackle new challenges and start new collaborations! Feel free to contact us!

Our group has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska Curie grant agreement Nos 812638 (CALIPER) and 813202 (MatheGRAM).

Methodology Development

Libraries for spatial filtering, closure development for "coarse grained" models, development of tools for "difficult" granular materials such as shredded batteries or waste, innovative approaches for the simulation of hydrogels.

Animation Coarse Grained Fields from Particle-Resolved Direct Numerical Simulation (Federico Municchi, Stefan Radl)

Modeling of clustering in fluidized beds (Radl et al., ECCOMAS, 2012)

Methode for simulating shredded batteries (Maier et al.,Scientific Reports 15, 7599, 2025)

Particle-Based simulation model of a hydrogel (Gibowsky et al., manuscript submitted, 2026)

Battery-related Processes

Modeling processes along the battery system value chain: Both electrode manufacturing and the handling of shredded battery recyclate involve systems with complexly shaped particles. Our methods can make a crucial contribution to optimizing process parameters in these areas. Furthermore, we model thermal runaway processes, which play a critical role in the safety of battery systems.

Behavior of shredded batteries in a screw conveyor

Multiphase flow in battery recycling processes

Atomistic Simulation

Simulation of transport properties (especially diffusion coefficient) of materials (e.g. polymers) using the Molecular Dynamics code "LAMMPS".

Granular Flow and SPH

Granular flow (using the Discrete Element Method), Smoothed Particle Hydrodynamics (granular and semisolid systems)

Simulation of mixing processes using SPH (copyright by A. Eitzlmayr)

Multiphase Flow Simulation

Suspensions (gas-solid, liquid-solid), separation and fractionation processes, Smoothed Particle Hydrodynamics, bubble columns, 3-phase flows (flotation, wet fluidized beds)

Droplet, vapor, and temperature distribution in a wet fluidized bed

Agglomeration behavior of a wet gas-particle suspension

Fibre suspension flow in toroidal and coiled pipes

Suspension flow in channels (Vigolo et al., PNAS 111, 2014)

Reactive Flows

Flows featuring homogeneous and/or heterogeneous chemical reactions, as well as heat and mass exchange

Direct Numerical Simulation of heat transfer in a confined bed

Full-physics simulation of exothermic reactions in a fluidized bed

Simulation eines nicht-katalytischen WS-Reaktors

Wärme- und Stoffübergang in Wirbelschichten mit heterogenen Reaktionen

Simulation of Cleanrooms

CFD simulations of flows in clean environments (i.e., flows in clean rooms, locks, isolators, decontamination devices) enable an optimal design and can help to solve problems in the operation of these processes. Our group has many years of experience with these simulations and is happy to support industrial customers with their questions.

Movie: Gas distribution during hydrogen peroxide decontamination

Movie: Leakage simulation of a cleanroom

Services

Fundamental research in the field of granular, reactive granular (e.g., chemical looping combustion), bubbly, and polymer flows, as well as atomistic simulations on GPU and CPU clusters.
SPH simulations using the LIGGGHTS package (see a typical movie here).
Development of new software packages, as well as modules for existing software packages (ParScale, CPPPO, LIGGGHTS, CFDEMcoupling, OpenFOAM, Matlab & Octave, VBA).
Applied research in the field of particle and multiphase flows (simulation of fluidized beds, milling & classification processes, melt extrusion devices, etc.), as well as biotechnology.

Group Members

Alumni (PhDs only)

Philipp Rosenauer (now at Primetals)
Michael Mascara (now at The Ocean Cleanup B.V.)
Nazanin Ghods (now at Vertus Energy)
Hadie Benabchiasli
Francisco Javier Goio Castro
Josef Tausendschön (now at RCPE GmbH)
Thomas Schmid (now at Scheuch & external lecturer at TU Graz)
Tristan Reinisch (now at Anton Paar)
Jelena Mačak (now at IFP Energies nouvelles)
Sadegh Salehi (now at Virtual Vehicle GmbH)
Maryam Askarishahi (now at RCPE GmbH)
Thomas Forgber (now at RCPE GmbH)
Federico Municchi (now at National Renewable Energy Laboratory & Colorado School of Mines, Colorado, US)
Jakob D. Redlinger-Pohn (now at KTH Stockholm)
Mingqiu Wu (left to the University of Luxembourg)