Principal Investigator: Postdoc. Federica Lo Verso
Faculty of Science – Department of Physics, Chemistry and Pharmacy (FKF) – SDU
My research focuses on multi-scale modelling of complex systems with different architectures and microscopic interactions under various geometries and environmental conditions, in order to target new material properties and performance. The systems at hand are characterised by different length scales, and the system sampling usually involve a large number of particles (monomer/bead units) and of run necessary in order to get good statistics.
I was involved in three different projects running on ABACUS 2.0.
My main project involved the computational synthesis of microgels, obtained via inter-molecular cross-linking of polymers. We accurately characterised the morphology and structure as well as the kinetics of the cross-linking process. We also studied the swelling and deswelling behaviour.
One project-student I supervised performed simulation with LAMMPS in order to explore the mechanisms behind the anomalous diffusion of particles in a membrane from a numerical point of view in order to test theoretical previsions. This project was only preliminary, and gave insight in order to improve the properties of the model we used.
The second project-student I supervised simulated polymers in crowded environments. The student used an idealized model, and analysed the effects of crowding on polymers, characterising the response in terms of the dynamics, through the Mean Squared Displacement, and in terms of polymer structure via the calculation of asphericity, end-to-end distance and polymer pro lateness.