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Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study
Ist Teil von
Physical chemistry chemical physics : PCCP, 2019, Vol.21 (24), p.13258-13267
Ort / Verlag
England: Royal Society of Chemistry
Erscheinungsjahr
2019
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Vitrimers with dynamic covalent bonds make thermosetting materials plastic, recyclable and self-repairing, and have broad application prospects. However, due to the complex composition of vitrimers and the dynamic bond exchange reactions (BERs), the mechanism behind their unique dynamic behavior is not fully understood. We used the hybrid molecular dynamics-Monte Carlo (MD-MC) algorithm to establish a molecular dynamics model that can accurately reflect BERs, and reveal the intrinsic mechanism of the dynamic behavior of the vitrimer system. The simulation results show that BERs change the diffusion mode of the vitrimer's constituent molecules, which in turn affects the BER and other relaxation dynamics. This provides a theoretical basis and a specific method for the rational design of the rheological properties of vitrimers.
We used the hybrid molecular dynamics-Monte Carlo (MD-MC) algorithm to establish a molecular dynamics model that can accurately reflect bond exchange reactions, and reveal the intrinsic mechanism of the dynamic behavior of the vitrimer system.