SCL leads the activities in Sub-project 3: Modelling of structural and transport characteristics of nanomaterials.

Sub-project 3 will develop, implement, and perform parameter studies of nanomaterial production processes and develop models for prediction of transport characteristics of materials produced and investigated by experimental groups on the project. This sub-project aims to introduce, virtual production and characterisation experiments on high performance computing platforms as complementary tool to experimental investigations.

The investigations will be organised in two main research directions:

1. Development of models for simulation of the agglomeration of particles during the sol-gel process based on particle methods (Molecular and Brownian Dynamics) and finding relations between experimentally measurable structure and transport characteristics.
2. On much smaller scales, electronic structure calculations with density functional theory will be used to perform calculations of metal oxide and carbon nanostructure transport properties.

In the focus of all investigations are nanomaterials for environmental applications, such as, pollutant catalytic degradation, solar cells, and sensor applications. The materials that will be investigated include, CeO2, TiO2, and carbon nano structures.