A8 (N): Roberto - Improved dynamics in self-consistent field molecular dynamics simulations of polymers

The aim of this project is to develop a molecular simulation algorithm for chemically realistic polymers and nanocomposites that combines two recently developed methods:
(i) The so-called hybrid particle-field (hPF) method of Milano and coworkers,
(ii) The slip-spring concept as mock-up for entanglements,
which are difficult to capture in the hPF model due to the absence of hard core interactions. The method shall be analyzed in detail and the scientific risks will be carefully evaluated. It will be applied to study the dynamical and rheological properties of polymers and nanocomposites.

Funding for this project has started in July 2018