PRONTO (PROperty prediction by Network TOpology modelling of polymer films) is a 3-PhD project concerning ‘drying’ of paints or coating solutions, a solidification process where multifunctional monomers in the liquid polymerize into a polymer network: a single large molecule spanning the entire volume. Rates of reactions and diffusion define the network formation, but are dramatically influenced by the density of the growing network. To address this complexity, the PRONTO researchers will develop multiscale computational models connecting atomic-level molecular simulations, mesoscopic reaction kinetics and network modelling, and macroscopic continuum modelling. PRONTO is a collaboration between Universiteit van Amsterdam, Utrecht University, Canon Production Printing (Venlo), AkzoNobel Performance Coatings (Sassenheim), Reden (Engineering and simulation, Hengelo OV) and the Rijksmuseum in Amsterdam. The project is financed by NWO and Canon.
What are you going to do? This project is focusing on several issues for atomistic simulations with acrylate: establishing more realistic conditions, inferring kinetic information (complementary to experiments) and prediction of thermo-mechanical properties. In atomic simulations, the positions of all molecules and atoms are known and essentially permitting computation of any microscopically defined quantity, providing understanding at the atomic level. Atomic simulations will reveal gaps in property predictions by Random Graph modeling and means to improve upon Random Graphs. You will develop and apply computational models (Monte Carlo and Molecular Dynamics) as practical aid for predicting, controlling, and improving visual appearance and mechanical properties of thin (10 μm) acrylate films used in large-scale industrial printing.
Tasks and responsibilities: - Perform research in the computational chemistry theme of the van 't Hoff Institute for Molecular Sciences;
- Be an active member of the computational chemistry theme;
- Take part actively in the collaboration with Canon Production Printing Netherlands BV;
- Contribute to the teaching of BSc/MSc students;
- Publish and present your work within the project and on international scientific platforms;
- Contribute to the teaching activities of the department.