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关于分子模拟用于交联聚合物网络破裂的综述

Yuichi Masubuchi¹, Takato Ishida¹, Yusuke Koide¹

¹Department of Materials Physics, Nagoya University, Nagoya, Japan.

Science and technology of advanced materials

|December 24, 2025

概括

对聚合物网络破裂的分子模拟研究正在推进,弥合了分子结构和故障行为. 规模,模型和表征方面的挑战需要进一步的计算和实验集成,以便预测性理解.

科学领域:

材料科学材料科学材料科学
计算化学的计算化学
聚合物科学聚合物科学

背景情况:

聚合物网络破裂模拟研究有限,但进展.
最近的进展使得细微的研究能够将分子结构与宏观失效联系起来.

研究的目的:

对聚合物网络破裂的分子模拟方法的演变进行审查.
批判性地讨论当前方法学的关键挑战和局限性.

主要方法:

对聚合物网络破裂的分子模拟技术的调查.
挑战的批判性讨论:尺度不匹配,粗粒度模型,协议,边界条件,描述器.

主要成果:

对聚合物网络破裂的当前模拟方法的局限性.
强调需要理论上合理且实验上可访问的网络特征.

结论:

计算技术和模型开发的持续进步是必不可少的.
与实验洞察力的整合对于对聚合物网络破裂的预测性理解至关重要.

关键词:

聚合物聚合物聚合物粗粒的粗粒的骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折,骨折.网络网络网络网络网络网络破裂破裂破裂破裂模拟器模拟器模拟器模拟器强度强度强度强度强度强度强度强度强度强度强度强度强性性性性

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