通过考虑微观的形状和纠变化,改善了聚合物融中的非线性单轴拉伸应力的预测
Ziwei Liu1, Tingyu Xu1, Fan Peng1
1National Synchrotron Radiation Lab, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China.
The Journal of chemical physics
|May 22, 2025
概括
分子动力学模拟显示,由于纠损失,聚合物化应力在大型菌株下明显偏离. 考虑到纠异质性,可以更好地预测非线性形行为.
科学领域:
- 聚合物物理 聚合物物理
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 聚合物化物在变形下表现出复杂的非线性质行为.
- 了解这些行为对于材料处理和性能至关重要.
- 现有的模型往往难以准确预测大型菌株的反应.
研究的目的:
- 用分子动力学模拟来研究聚合物化的非线性反应.
- 确定导致大菌株预测应力偏差的关键因素.
- 开发用于聚合物化体质学的改进的理论预测.
主要方法:
- 利用分子动力学模拟来模型聚合物化.
- 在单轴拉伸中采用了Kraynik-Reinelt概括的边界条件.
- 分析了拉伸比率,方向顺序参数和纠动态的变化.
主要成果:
- 在大菌株中观察到预测和模拟应力之间的显著偏差.
- 发现纠损失和异质纠分布是关键因素.
- 已经证明,结合这些因素可以提高压力预测的准确性.
结论:
- 纠动态,包括损失和异质性,对于准确的非线性风病学预测至关重要.
- 这项研究强调了链级细节在宏观材料行为中的重要性.
- 结合纠异质性的改进的理论模型可以更好地与模拟数据对齐.
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