Simulation of a droplet of liquid on a structured surface © F. Wang (for further simulation studies, see [6])

The Future of Material Development Is Made to Measure and Efficient

Steinbeis experts use Pace3D software to design microstructures and analyze data

Materials lie at the heart of many future challenges, especially in healthcare, medical technology, and strategies for dealing with climate change, resource conservation, energy supply, and energy storage. Understanding material properties and knowing how to influence them exactly as required makes it possible to improve technical components and develop new kinds of modules. Modern material simulations have now reached a stage of development such that many insights can be gained into the complex microstructures of individual materials and composites. Methods of sensitivity analysis based on simulations and data are making it possible to develop microstructures and thus also materials faster than in the past. To do this, experts at the Steinbeis Transfer Center for Materials Simulation and Process Optimization in Karlsruhe are using Pace3D simulation software developed at Karlsruhe University of Applied Sciences. In the following article, the team presents examples of best practice.

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Simulation data help identify the relationships between the causes and effects of microstructures and material properties by using advanced methods of data science and machine learning. Knowing this not only allows new materials to be developed with made-to-measure microstructures, it also becomes possible to design enhanced processes. “As an integral part of a dynamically adaptive development cycle, material simulations enable us to design new materials based on data, more quickly, and as a result they’re an indispensable tool of material development for us,” says Steinbeis entrepreneur Professor Dr. Britta Nestler, highlighting the importance of simulation software.

Pace3D [1,2] is a comprehensive modular software package for microstructure simulation. Optimized for use with high-performance computing (HPC) systems, it is being applied by the Steinbeis Transfer Center for Materials Simulation and Process Optimization to the computer-aided design of microstructures, involving a variety of materials and applications. In addition to concrete contractual projects, licenses of the software are being sold for use in development processes in material production and processing.

Pace3D – successful best practice applications

The software can be used in a number of ways. For example, with the help of Pace3D, open-pore membrane structures required for medical diagnostic testing (such as rapid COVID tests) can be specifically designed to optimize fluid transportation. Another example: Analyzing the directional porosity and permeability of different rock substrates is central to the design of geothermal plants, energy storage systems, CO2 storage, and the planning of efficient groundwater purification.

In addition, microstructure simulations make it possible to create detailed designs of surfaces in hydrophilic and hydrophobic areas. These help with the management of wetting processes and liquid droplet distribution in fields such as medical technology, microfluidics, the 3D printing of electronic circuits, and other applications.

An effective team: Pace3D and Kadi4Mat

The Pace3D software framework has been developed using C/C++ on Linux systems since 2001. It has been programmed to be modular, its build corresponds to integrated physics models, and it uses full parallelization, offering impressive scaling properties on HPC systems. Pace3D comprises a compendium of methods used in data preparation, data transfer, and data evaluation, thus enabling integration into holistic multiscale modeling.

In a research culture in which open science is now a self-declared goal, a central role is played by open data alongside open access publication. As a result, Pace3D offers programming interfaces and close collaboration options with Kadi4Mat, the open source research data infrastructure [3,4]. This newly created platform makes it possible to follow FAIR principles (so it is findable, accessible, interoperable, and reusable) in order to drive science and innovation in the digital age. Kadi4Mat allows research and development data to be made available for other uses, also ensuring data remains reproducible in the long term. The aim in coordinating the development of the Pace3D and Kadi4Mat software is to set up electronic lab books, data analysis tools, and, resulting from those, workflows. It is also aimed to construct material science ontologies.


Prof. Dr. Britta Nestler (author)
Steinbeis Entrepreneur
Steinbeis Transfer Center Material Simulation and Process Optimization (Karlsruhe)

Michael Selzer (author)
Steinbeis Entrepreneur
Steinbeis Transfer Center Material Simulation and Process Optimization (Karlsruhe)

[1]  J. Hötzer, A. Reiter, H. Hierl, P. Steinmetz, M. Selzer, B. Nestler. The parallel multi-physics phase-field framework PACE3D. In: Journal of Computational Science 26 (2018), pp. 1-12. ISSN: 18777503. DOI: 10.1016/j.jocs.2018.02.011
[3] N. Brandt, L. Griem, C. Herrmann, E. Schoof, G. Tosato, Y. Zhao, P. Zschumme, M. Selzer, 2021. Kadi4Mat: A Research Data Infrastructure for Materials Science. Data Science Journal, 20(1), p. 8. DOI:
[5] P. Altschuh, Dissertation on “Cross-scale analysis of macroporous membranes in the context of digital twins”. DOI: 10.5445/IR/1000122904
[6]   Y. Wu, F. Wang, M. Selzer, B. Nestler, “Investigation of Equilibrium Droplet Shapes on Chemically Striped Patterned Surfaces Using Phase-Field Method”. Langmuir 2019, 35, 25, 8500-8516