Scientific Session at DXC 2026 Conference

Jointly with Prof. Fittschen from Clausthal University of Technology, ITT (Prof. Fischlschweiger) organized a scientific session on “Synergy of Computational Materials and Process Engineering Modeling with Materials Characterization” at the DXC 2026 Conference in Chicago.

The session focused on the computational modeling of equilibrium and non-equilibrium behavior in artificial minerals, oxides, and polymers under processing conditions and across different length and time scales. Such modeling relies on high-quality experimental data for descriptor identification and model validation, particularly from materials characterization techniques such as X-ray diffraction (XRD) and X-ray fluorescence (XRF). Moreover, extending physical models into highly non-equilibrium regimes - such as those typically encountered under processing conditions - requires advances in materials characterization to capture structural and compositional changes across relevant length and time scales.

The session highlighted key aspects of the interplay and collaboration between computational modeling and experimental materials characterization, emphasizing how advances in both fields can support the development of new materials and processes.

Key contributions were delivered by invited speakers:

1. Thomas Proffen, Oak Ridge National Laboratory, USA
   Advances in Structural Analysis of Complex Materials Using Diffraction, Materials Modeling, and AI
2. Catherine Dejoie, ESRF, France
   Advances in High-Resolution Powder Diffraction for Applications in Materials Science
3. Tim Zeiner, KIT, Germany
   Thermodynamic Modeling of Swelling and Diffusion in Highly Cross-Linked Polymers with Experimental Analysis

Additionally, Thore Pohl from ITT presented a novel low-parameter molecular modeling approach for explaining self-organization in block copolymers using SAXS-based descriptors. This work is of particular interest for the development of functional energy materials.