ESR08 - Eindhoven University of Technology, Eindhoven, The Netherlands

Title: Theory and modeling of structural and mechanical relaxation in vitrimer materials

TUe

Objective:

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.



Expected results:

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.

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Supervisors



CS
 LJ

WGE
Prof. C. Storm Dr. L. Janssen Dr. W.G. Ellenbroek


Secondments



UCBL
Ehu Logoa 1  Ugent  Covesto Logo
University Claude Bernard Lyon 1 - Lyon, France University of the Basque Country - San Sebastian, Spain University of Gent - Ghent, Belgium Covestro - Leverkusen, Germany


Location

Theory of Polymers and Soft Matter group, Department of Applied Physics. Eindhoven University  of Technology - www.tue.nl/en
Groene Loper 19 5612AP Eindhoven, the Netherlands