结晶聚合物固体的粗粒模拟模型使用可破解键
1JST-PRESTO, and Department of Materials Physics, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa, Nagoya 464-8603, Japan.
我们开发了一种用于晶体聚合物的粗粒模拟模型. 这个模型准确地复制了这些材料在应力下的产量行为,提供了对它们的机械性能的洞察.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 聚合物物理 聚合物物理
背景情况:
- 晶体聚合物的机械性能是由状结构决定的.
- 微型分子模型对于研究这些属性而言是计算密集型的.
- 粗粒度模型提供了一个更有效的方法.
研究的目的:
- 为晶体聚合物固体开发一种高度粗粒度的模拟模型.
- 研究状聚合物结构的机械性能和变形行为.
- 复制在晶体聚合物中观察到的特征性收益率行为.
主要方法:
- 模拟晶体聚合物使用高粗粒度颗粒,其尺寸与晶体层厚度相当.
- 代表网络结构,在状区域具有柔软的可伸缩键,在晶体区域具有硬的易碎键.
- 执行单轴延长模拟,观察材料在应变下的反应.
主要成果:
- 观察到水晶层在增加的应力下破碎成碎片.
- 识别了破碎的晶体碎片的非非和集体运动.
- 成功复制了结晶聚合物固体特有的产量行为.
结论:
- 拟议的粗粒度模型有效模拟了晶体聚合物的机械反应.
- 该模型捕捉了粘接类型和叶片结构变形之间的复杂相互作用.
- 这种方法为研究聚合物固体力学提供了一种计算效率高的方法.
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