应用在环聚合物上的软合物粗粒度模型的多粒子碰撞动态
Lisa Sappl1, Christos N Likos1, Andreas Zöttl1
1Faculty of Physics, University of Vienna, Boltzmanngasse 5, Vienna 1090, Vienna, Austria.
The Journal of chemical physics
|September 19, 2023
概括
模拟聚合物溶液需要精确的水力动力相互作用. 修改后的粗粒度模型提高了环聚合物的计算效率,增强了扩散行为分析.
科学领域:
- 计算物理学的计算物理.
- 聚合物科学 聚合物科学
- 软物质物理学 软物质物理学
背景情况:
- 原子模拟对于介面镜聚合物现象来说是计算上昂贵的.
- 粗粒加工方法对于高效模拟聚合物溶液至关重要.
- 水力动力相互作用对于准确的聚合物动力学至关重要.
研究的目的:
- 评估模拟环聚合物的粗粒度方法.
- 将不同的粗粒度模型与克雷默-格雷斯特模型进行比较.
- 改进可穿透软合体 (PSC) 模型用于环聚合物模拟.
主要方法:
- 使用多粒子碰撞动态 (MPCD) 模拟溶剂.
- 采用和比较聚合物的各种粗粒度加工方法.
- 分析扩散系数以验证模型.
主要成果:
- 现有的粗粒度模型不适合环聚合物.
- 一种经过修改的可穿透软合体 (PSC) 模型显示性能有所改善.
- 在PSC模型中调整相互作用强度显著影响了扩散行为.
结论:
- 粗粒度对于高效的聚合物溶液模拟至关重要.
- 精细的PSC模型为模拟环聚合物扩散提供了一个有希望的方法.
- 进一步的研究可以优化复杂的聚合物架构的粗粒度策略.
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