Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study
| Autor: | Zhong-Yuan Lu, Hu-Jun Qian, Jian-Bo Wu, Shu-Jia Li, Hong Liu |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
General Physics and Astronomy Thermosetting polymer 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Molecular dynamics Vitrimers Rheology Covalent bond Chemical physics Relaxation (physics) Molecule Physical and Theoretical Chemistry Diffusion (business) 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 21:13258-13267 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c9cp01766f |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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