以自下而上的方法确定相互作用参数,这种方法用于用于热固聚合物的反应消散粒子动力学模拟
Kaiwen Li1,2, Gota Kikugawa2, Yoshiaki Kawagoe3
1Department of Finemechanics, Graduate School of Engineering, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan.
Soft matter
|May 28, 2024
概括
这项研究通过改进参数计算来增强各种聚合物材料的散射粒子动力学 (DPD) 模拟. 由分子动力学 (MD) 验证的希尔德布兰德方法提高了聚合物固化模拟的准确性.
科学领域:
- 聚合物科学 聚合物科学
- 计算材料科学科学 计算材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 以前的散射粒子动力学 (DPD) 研究由于参数计算限制,仅限于特定树脂类型.
- 精确模拟聚合物固化需要精确建模分子间和分子内相互作用.
研究的目的:
- 改进散射粒子动力学 (DPD) 参数计算方法,以便在各种聚合物材料上更广泛地应用.
- 在DPD模拟中比较Hildebrand和Krevelen-Hoftyzer可溶性参数方法的有效性.
- 验证DPD模拟方法用于建模聚合物固化反应,包括环氧系统.
主要方法:
- 采用了一个自下而上的方法,结合了分子动力学 (MD) 和散射粒子动力学 (DPD) 模拟.
- 使用Flory-Huggins参数对非结合相互作用进行评估的溶解度参数和珠数密度.
- 在DGEBA/4,4'-DDS,DGEBA/MPDA和DGEBA/DETA环氧系统中研究了固化形状,凝点,辐射分布函数和分支比.
主要成果:
- 希尔德布兰德方法,当与MD模拟集成时,在确定DPD参数方面表现出卓越的一致性和适用性.
- 使用希尔德布兰德方法进行的DPD模拟与DGEBA/4,4'-DDS中环氧胺二次反应的MD数据相比,实现了较低的偏差 (1.7%).
- 克雷维伦-霍夫提泽方法显示,相同反应的偏差更高 (14.8%).
结论:
- 精细的DPD方法,特别是使用Hildebrand溶解度参数方法,准确地重现了聚合物固化的结构性质.
- 这种增强的DPD方法将模拟能力扩展到一般的聚合物材料,克服了以前的局限性.
- 该方法提供高效,低资源,高通量选,以获得最佳的树脂和中镜结构分析.
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