Fe-O ReaxFF对液体氧化铁因反应性分子动力学而产生的特性的影响
Leon C Thijs1, Efstratios M Kritikos2, Andrea Giusti2
1Department of Mechanical Engineering, Eindhoven University of Technology, P.O. Box 513, Eindhoven 5600 MB, Netherlands.
The journal of physical chemistry. A
|November 20, 2023
概括
液体铁氧化的分子动力学模拟显示,基于所选反应力场 (ReaxFF) 的特性存在显著差异. 需要改进的ReaxFF来准确建模铁氧系统.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 物理化学 物理化学
背景情况:
- 铁粉是一种有前途的无碳能源载体.
- 了解液体铁氧化对于其应用至关重要.
- 分子动力学 (MD) 模拟需要精确的反应力场 (ReaxFFs).
研究的目的:
- 调查不同ReaxFF对液体铁氧 (Fe-O) 系统特性的影响.
- 评估当前ReaxFFs对于模拟Fe-O系统在2000 K的适用性.
- 确定需要改进ReaxFF参数化的需求.
主要方法:
- 液体FeO系统的分子动力学 (MD) 模拟.
- 在2000K时,氧化度 (Z_O) 从0到0.6不等.
- 分析最小能量路径,结构,可混合性,运输特性和适应系数.
主要成果:
- 在不同的ReaxFF参数集中观察到Fe-O系统特性中的显著差异.
- 目前的ReaxFF不能完全捕捉液体FeO系统的行为.
- 与实验和热力学数据的比较突出了一些局限性.
结论:
- 选择ReaxFF对液体铁氧化的MD模拟结果产生了重大影响.
- 现有的ReaxFFs不足以准确地建模Fe-O系统.
- 为了可靠的模拟,需要开发一个改进的ReaxFF.
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