使用集群聚合与多个粒子相互作用模拟体粒子聚合
Jakob Antonsson1, Charlotte Hamngren Blomqvist2, Eva Olsson2
1Department of Mathematical Sciences, Chalmers University of Technology and University of Gothenburg, SE-412 96 Gothenburg, Sweden.
The journal of physical chemistry. B
|April 30, 2024
概括
这项研究使用各种模型模拟了合体二氧化聚合. 一个依赖于多个附近粒子的粘合概率最好匹配实验扫描传输电子显微镜 (STEM) 数据.
科学领域:
- 合体和表面科学科学
- 材料科学 材料科学 材料科学
- 计算建模 计算建模
背景情况:
- 在各种工业过程中,合体二氧化聚合是至关重要的.
- 了解聚合动力学需要准确的粒子相互作用建模.
- 实验数据,如扫描传输电子显微镜 (STEM),为模拟提供了基准.
研究的目的:
- 为了研究合体二氧化聚合动态.
- 将不同的聚合模型与实验性STEM数据进行比较.
- 为了确定最准确的聚合模型.
主要方法:
- 模拟的扩散有限集群聚合 (DLCA) 和反应有限集群聚合 (RLCA) 模型.
- 基于集群质量和其他粒子的接近度的实现可变粘接概率.
- 使用空间统计,分形维度和质量传输属性评估模型.
主要成果:
- 具有恒定粘贴概率的模型与实验数据的一致性较小.
- 依赖集群质量的粘合概率提高了模型的准确性.
- 纳入与碰撞地点附近多个粒子相互作用的模型产生了与STEM数据最相似的结构.
结论:
- 粘合概率对多粒子相互作用的依赖是准确模拟合体聚合物的关键.
- 这一发现增强了体系统计算模型的预测能力.
- 该研究提供了一种精细的方法来理解和预测基于的材料形成.
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