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一个基于模拟的对象研究对反应控制的关联和离散的CAN的终端放松,使用一个介面镜粗粒单链模型

Tongfei Wu^1,2, Anning Cen¹

¹Guangdong Engineering Technology Research Centre for Functional Biomaterials, School of Materials Science and Engineering, Sun Yat-sen University, Guangzhou 510275, China.

The Journal of chemical physics

|May 2, 2025

概括

共价适应网络 (CAN) 呈现出反应控制的终端放松. 它们的动态取决于交叉链密度和反应类型,影响压力放松行为和时间温度叠加.

科学领域:

聚合物科学聚合物科学
材料化学材料化学
化学工程是化学工程的重要组成部分.

背景情况:

联适应性网络 (CAN) 是具有可逆联键的动态聚合物网络.
这些动态链接允许网络重新排列,从而实现自我修复和可处理性等属性.
了解CAN的放松动态对于设计具有量身定制的机械性质的材料至关重要.

研究的目的:

为了研究未纠的CANs的反应控制终端放松.
为了比较交叉链密度和反应类型 (离散式与关联式) 对放松行为的影响.
检查放松的温度依赖及其对时间-温度叠加 (TTS) 的影响.

主要方法:

基于高斯丝链的中镜粗粒单链模型的开发.
将关联动态纳入CAN中,以模拟可逆或债券交换反应.
对分离性和关联性CAN的压力放松行为,平原模量和终端放松时间进行比较分析.

主要成果:

两个模型CAN都显示了高原模块和指数终端放松.
放松模式对相关贴纸 (Nas) 的数量有不同的依赖性,改变了压力-放松曲线的形状.
温度依赖性表明,细分运动可以导致TTS偏离阿雷尼乌斯行为,特别是在离散性CAN中.

结论:

交叉链密度和反应动态显著影响CANs的终端放松.
压力放松曲线的形状对相关的贴纸数量和温度敏感.
由于放松行为的温度依赖性变化,TTS原则可能不适用于分离性CAN.

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