使用分子动力学模拟来制备和描述具有交替状茎的高密度聚乙烯
Mohammed Althaf Hussain1, Takashi Yamamoto2, Syed Farooq Adil3
1Central Research Institute, Fukuoka University, Fukuoka 814-0180, Japan.
高密度聚乙烯 (HDPE) 的机械回收利用分子动力学 (MD) 模拟来优化. 一个10链模型有效地模仿了塑料的行为,显示了回收应用中理想的板状方位和机械性能.
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物科学 聚合物科学
- 计算化学计算化学
背景情况:
- 机械回收对于减少塑料污染和保持聚合物特性至关重要.
- 分子动力学 (MD) 模拟为聚合物结构变形和重组提供了洞察力.
- 了解高密度聚乙烯 (HDPE) 在回收过程中的行为需要详细的结构分析.
研究的目的:
- 使用MD.在机械回收过程中模拟HDPE的结构变形.
- 为了研究在HDPE模型中创建替代的叶片方位.
- 确定可靠的模拟工业塑料行为模型.
主要方法:
- 准备堆叠的面向叶片的HDPE联合原子 (UA) 模型,具有不同的链数 (2,10,15,20).
- 使用MD模拟来分析结构变形,叶片方向和纠.
- 采用一维密度配置文件和局部顺序参数分析进行表征.
主要成果:
- 具有2,10和15链的HDPE模型展示了所需的交替片方向和纠的段落.
- 20链模型显示了多核晶体的生长,偏离了状堆方向.
- 模型显示密度为0.90-0.94g/cm3,结晶度≥42%,应力产率~100-120MPa,破裂时的延长~250%.
结论:
- 十链交替状堆方向模型是HDPE的一个可靠的微型表示.
- 这个模型有效地模仿了各种条件下的工业相关的塑料行为.
- MD模拟是优化HDPE等聚合物的机械回收过程的宝贵工具.
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