Forschung

As multimodal communication analysis continues to evolve, high-performance computing (HPC) is playing a transformative role in enabling large-scale annotation and data processing. In the context of the DFG/AHRC-funded research project World Futures Multimodal Viewpoint Construction by Russian International Media a research team led by Anna Wilson (University of Oxford) and Peter Uhrig (FAU Erlangen-Nürnberg) has developed an innovative framework for automating speech, text, and gesture annotation. This interdisciplinary effort leverages state-of-the-art AI techniques, supported by the scalable HPC infrastructure provided by the Erlangen National High-Performance Computing Centre (NHR@FAU) in the project Pose Estimation on Russian

Catalysis at liquid interfaces (CLINT) provides a fascinating new research area with great potential to develop more efficient and sustainable catalytic processes. Since such kind of catalysis, especially those with supported catalytically active liquid metal solutions (SCALMS) and surface catalysis with ionic liquid layers (SCILL), is still quite new, much more understanding needs to be gained on the underlying microscopic steps, leading to the know-how required for a knowledge-based development of highly active catalysts for specific reactions. Periodic density-functional theory (DFT) simulations can shed light on the processes taking place at the catalyst at an atomistic level. Recently, a new approach to generate machine-learning force

Lipid nanoparticles (LNPs) are crucial for RNA delivery in gene therapies and vaccines. Our research investigates how LNPs respond to pH changes, with a focus on their structural transitions. By combining molecular dynamics simulations and X-ray scattering experiments, we gain detailed insights into the structural phase transitions between inverse lipid mesophases and explore how structural adaptability influences fusion and release efficiency. This integrated approach advances our molecular-level understanding of LNP dynamics, paving the way for designing more effective gene delivery systems.

Neutralizing antibodies that bind to viral fusion proteins represent a promising strategy for protection from viral infections. Such antibodies can also serve as templates for the generation of peptides, which retain the ability to bind to viral proteins. In the present project, the known complexes between antibodies and the SARS CoV-2 spike are analyzed to design antibody-derived peptides that bind to the spike protein thereby blocking viral infection. For that purpose, a computational workflow is developed that uses molecular dynamics (MD) simulations to identify the most promising peptides for further experimental testing.

Molecular transport through biomembranes allows for selective permeation of small molecules either across the lipid bilayer or through proteins, enabling cells to maintain hydration levels, receive nutrients, and expel metabolic waste while preserving their transmembrane potential and integrity. During controlled cell death the cellular membranes are porated in multiple steps. At first, nanopores allow for water and ion exchange, next inflammation-controlling proteins pass the bilayer, and in the final irreversible step, the membrane is completely ruptured. Molecular dynamics simulations allow us to understand the role of both proteins and lipids in these processes.

This project aims at designing new materials for photocatalytic water splitting. The computational project is closely interlinked with an experimental partner project within the Sonderforschungsbereich 1585. By splitting water into its components hydrogen and oxygen with the help of sunlight, the energy carrier hydrogen can be generated in a sustainable way. Attaching molecular complexes to a semiconductor surface is a key step in the material design. In quantum mechanical simulations that are conducted at NHR Erlangen, we explore material combinations and calculate, e.g., whether certain complexes bind properly to the surfaces. Successful combinations can then be realized in experiment.

Sodium-ion batteries (NIBs) have emerged as a sustainable and economic alternative to Li-ion batteries, addressing critical supply chain and resource challenges. Among the most promising cathode materials is the fluorophosphate Na3V2(PO4)2F3, which demonstrates remarkable capacity retention and rate capability. However, Vanadium creates supply chain issues, driving the exploration of transition metal (M) replacements according to Na3M2(PO4)2F3. Leveraging advanced computational methods such as DFT with r2SCAN functional and NEB calculations, we explore the stability, operating voltage, and crystal structure of such novel materials. Additionally, we explore the thermodynamic stability of different innovative synthesis routes.

In current collider experiments and in particular in upcoming ones, like the Electron Ion Collider at the Brookhaven National Laboratory at New York, the structure the constituents of nuclei, i.e., protons and neutrons, are (and will be) extensively studied. While we know protons and neutrons are made of quarks and gluons, we know little about how these building blocks are arranged. And while protons and neutrons make up the bulk of everything we see in the universe, their constituent quarks account for only a small fraction of their mass. Although being massless, gluons are in fact responsible for more than 90 percent of the mass of visible matter in the universe. These gluons generate the so-called strong force, one of the four

For the simulation of turbulent dispersed liquid-liquid flows at large scales, coalescence and breakup of droplets is approximated with sub-grid scale closures. For these closures, the root mean square (RMS) droplet fluctuation velocity Urms,d is a decisive input quantity. Recently, Solsvik & Jakobsen [1] proposed an enhanced model to predict Urms,d, which has not been verified yet. Hence, Direct Numerical Simulations (DNS) together with a Volume-of-Fluid (VoF) approach were employed to study the motion of single droplets in a Forced Homogeneous Isotropic Turbulent (FHIT) flow. A parameter study was conducted to investigate the effect of the initial droplet diameter D on Urms,d, and the DNS results were used to assess the model from [1].

The world surrounding us is made of atomic nuclei and nuclear matter. In this project, we investigate such strongly interacting systems under extreme conditions, given by large pressures and densities as they are found in neutron stars and along the edges of the three-dimensional hypernuclear chart, where there is a strong competition between attractive and repulsive forces, requiring high-precision calculations to understand the emergence of the drip lines when protons, neutrons or hyperons are added to a given atomic nucleus.