Self-Dynamics and Collective Swap-Driven Dynamics in a Particle Model for Vitrimers,Macromolecules

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Self-Dynamics and Collective Swap-Driven Dynamics in a Particle Model for Vitrimers
Macromolecules ( IF 5.1 ) Pub Date : 2018-01-12 00:00:00 , DOI: 10.1021/acs.macromol.7b02186
Lorenzo Rovigatti _{1,

2} , Giovanni Nava ₃ , Tommaso Bellini ₃ , Francesco Sciortino ₂

Affiliation

We numerically investigate the self-dynamics and collective dynamics of a simple model for vitrimers—polymeric covalent networks that have the ability to dynamically rearrange the bond structure via exchange reactions, preserving the total connectivity. Specifically, we study a binary mixture of tetrafunctional and bifunctional particles by means of molecular dynamics simulations that naturally incorporate the bond-swapping mechanism. We specifically focus on the dynamics at small wavevector q by simulating 800 000 particles. We observe two distinct collective relaxation processes: (i) a fast vibrational damped mode and (ii) a slow network restructuring dynamics. Unexpectedly, the slow process is characterized by a wavevector-independent (q⁰) mode originating from the swap motion of the bonds.

中文翻译：

Vitrimers粒子模型中的自动力学和集体交换驱动动力学

我们用数值方法研究了一个简单的vitrimers模型的自动力学和集体动力学-聚合物共价网络，该网络具有通过交换反应动态重排键结构的能力，并保留了总体连通性。具体来说，我们通过分子动力学模拟自然结合了键交换机制，研究了四官能和双官能颗粒的二元混合物。通过模拟80万个粒子，我们特别关注于小波矢q处的动力学。我们观察到两个不同的集体弛豫过程：（i）快速的振动阻尼模式和（ii）缓慢的网络重组动力学。出乎意料的是，慢过程的特征在于与波矢无关（q ⁰）模式源自债券的互换运动。

更新日期：2018-01-12

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