The Institute for Physics of Functional Materials at the Hamburg University of Technology (TUHH) investigates the fundamental mechanisms that are responsible for specific properties. To this end, we use computer simulations and theoretical modeling on several length scales, starting with quantum chemical properties on an atomistic length scale.

Functional Materials

• have specific properties and functions that enable them to fulfill certain tasks in various applications
• are engineered on a micro- or nanoscale to have improved or novel properties suitable for a wide range of technologies
• enable breakthrough applications in various fields such as electronics, energy, biomedical devices and environmental technologies

The modeling of such materials and especially their interfaces must therefore involve many length scales. In detail, we deal with transport properties in porous media and the applicability of continuum models on the nanoscale. At this scale, interesting effects occur in electrostatic interactions, which are important for charge transport in porous electrode materials in the context of energy storage. Our goal is the prediction of meso/macroscale properties from molecular interactions.

Methods employed at IPFM

• Computer simulations of complex fluids at interfaces and in confinement

• Monte Carlo and molecular dynamics simulations as well as advanced methods for sampling the free energy landscape

• Statistical physics and classical thermodynamics at the interface between chemical physics, physical chemistry, materials science and biology

• Coarse-grained models and implicit solvent methods

• Data-driven approaches to predict effective properties of hierarchical porous materials

• Machine Learning