Forschung

The ESA Gaia satellite mission delivers ultra-high precision data for astronomy and fundamental physics. Converting the raw data to a usable form is one of the largest computational challenges ever solved in observational astronomy. The local astronomy group at TUD is responsible for the core computations, calibration and relativistic modeling of the data and part of the European Gaia data consortium. The usage of the local HPC system is absolutely essential for this work.

We explore new materials in the nanoworld, nanomaterials that behave different from what we know from daily life. For the first time we exploit the beautiful symmetry of crystal lattices with the rich diversity of molecular building blocks. Linked together in framework materials or two-dimensional polymers they form a new class of hybrid materials and offer the implementation of new concepts for catalysis without precious metals, high-efficiency hydrogen generation, and precision sensing, to name just a few. These developments have been made possible by the enormous power of the high-performance computing facilities at ZIH Dresden.

Strong painkillers (such as opioids) are essential to medicine. However, they are mostly addictive and have potentially deadly side effects. Simulation and machine learning techniques help in the search for tailor-made active substances that do not have these side effects. The interaction of the various algorithms raises questions about which computer architecture can support the calculations most effectively.

Bringing data from various sources together, poses severe challenges to their interoperability. A prerequisite to using such data together, e.g. in machine-learning tasks, requires the assessment of the data quality. The project described here, aims at doing so by deriving trust levels for data from density-functional theory (DFT). A trust level shall be assigned for a material based on what approximation (density functional) and what numerical settings were used in the DFT simulation.

In the joint BMWi Lufo VI project DARWIN, the Center for Information Services and High Performance Computing (ZIH) and the Chair of Turbomachinery and Aero Engines (TFA) at the TU Dresden are working in cooperation with Rolls Royce Germany on the further development, application and validation of innovative digital simulation and design methods to improve the interdisciplinary understanding of engine systems. Work includes improving load balancing of highly parallelized coupled simulation codes, measuring surface roughness and wear effects and feeding them back into simulation models, as well as applying machine learning (ML) methods to predict flow fields.

Increasing fungal resistance to fungicides prompt the urge for developing new antifungal peptides (AFP). This computational study aims the elucidation of mode of action of two parental AFPs as well as a large set of novel chimera peptides. Specifically, we will identify interaction hot spots with the fungal membrane by performing classical all-atom molecular dynamics simulations using enhanced sampling algorithms of large fungal membranes – AFP complexes.

Gas-liquid contactors (GLCs) are one of the core technologies utilized in the chemical industry, which play a critical role for reactant conditioning, chemical conversion and separation processes. Within the scope of this project, we are developing a high-performance falling film reactors for CO2 capture via engineering the way CO2 in gas phase mixes with the liquid absorbent at the reactive gas-liquid interface (micro-mixing phenomena). The major impact of the study will be the performance increase at large scale, which would pave the way for the transition of CO2 capture technologies into practice.