在热解过程中通过ReaxFF模拟了解聚氧聚合物到无形SiOC的转化.
Kathy Lu1,2, Harrison Chaney2
1Department of Mechanical and Materials Engineering, EEC Building 257, University of Alabama at Birmingham, Birmingham, AL 35294, USA.
Materials (Basel, Switzerland)
|April 24, 2025
概括
这项研究使用反应力场 (ReaxFF) 模拟来揭示氧化碳 (SiOC) 陶形成过程中的原子级变化. 热解条件和前体结构决定了陶的组成和气体释放,为聚合物到陶的转化提供了新的见解.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 陶工程 陶工程
背景情况:
- 了解聚合物-陶热解对于控制材料特性至关重要.
- 热解过程中的原子进化和组成变化是复杂的,并未完全理解.
- 与陶特征相关的前体分子结构是一个重大挑战.
研究的目的:
- 为了原子地研究氧化碳 (SiOC) 陶从聚氧前体的演变.
- 为了将热解条件和前体分子结构与陶组成和气体释放相关联.
- 阐明聚合物侧组对陶形成的影响.
主要方法:
- 使用反应力场 (ReaxFF) 模拟方法.
- 从四种不同的聚氧前体中模拟SiOC陶形成.
- 分析了原子进化,星团形成和气体释放机制.
主要成果:
- 证明热解时间和温度对Si-O和C集群大小和分离有比例的影响.
- 表明聚合物侧组 (乙烯,) 显著影响Si-O和C集群动态.
- 在聚合物分子结构和气体 (CH4,C2H6,C2H4,H2) 的优先释放之间建立了新的相关性.
结论:
- 提供了第一个聚合物前体和 Pyrolyzed 陶之间的相关性在原子级别的插图.
- 突出了热解条件和前体设计在确定陶结果中的关键作用.
- 通过前体工程和工艺控制,为定制SiOC陶特性开辟了新的途径.
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