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Issue 24, 2019
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Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study

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Abstract

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.

Graphical abstract: Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study

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Publication details

The article was received on 29 Mar 2019, accepted on 24 May 2019 and first published on 24 May 2019


Article type: Paper
DOI: 10.1039/C9CP01766F
Phys. Chem. Chem. Phys., 2019,21, 13258-13267

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    Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study

    J. Wu, S. Li, H. Liu, H. Qian and Z. Lu, Phys. Chem. Chem. Phys., 2019, 21, 13258
    DOI: 10.1039/C9CP01766F

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