ESR08 - Eindhoven University of Technology, Eindhoven, The Netherlands
Title: Theory and modeling of structural and mechanical relaxation in vitrimer materials
Development of theoretical and computational models accounting for the structural and mechanical behaviour of vitrimers featuring different exchange mechanisms based on experimental results gathered from the different partners of the consortium. The main focus lies on elucidating the link between structure, microscopic relaxation dynamics, and (bulk) mechanical properties for given exchange mechanisms.
Two theoretical approaches will be combined for the first time in vitrimers. ESR will develop and apply a general first-principles mode-coupling theory to describe the structural relaxation and topology freezing transition in vitrimers and quantify the role of structural properties (connectivity, orientational distribution, composition) that relate to mechanical performance. ESR will also develop multiscale simulations and analytical frameworks to analyze (i) the molecular-scale dynamics of exchange reactions, and how they affect stress relaxation (ii) the mesoscale rearrangement of network topology facilitated by exchange reactions and (iii) the bulk dynamical-mechanical response (G’ and G’’ as a function of frequency) of complex vitrimer systems, both after initial loading and repeated cycling. This will lead to new theoretical models able to predict and understand the properties (exchange rates, stress relaxations, mechanics) of the broad diversity of vitrimer systems available within the consortium. The models will be constantly refined, optimized and validated through data gathering of experimental knowledge that ESR8 will acquire during the secondments at chemists and industrial partners.
|Prof. C. Storm||Dr. L. Janssen||Dr. W.G. Ellenbroek|
|University Claude Bernard Lyon 1 - Lyon, France||University of the Basque Country - San Sebastian, Spain||University of Gent - Ghent, Belgium||Covestro - Leverkusen, Germany|
Theory of Polymers and Soft Matter group, Department of Applied Physics. Eindhoven University of Technology - www.tue.nl/en