一种基于分子动力学的熔渣吸收夹杂物能力评价方法
By using molecular dynamics simulation, the problem of the difficulty in observing the mechanism of slag absorption of inclusions under high temperature conditions was solved, and efficient evaluation of the interface behavior between slag and inclusions and optimization of metallurgical slag systems were achieved.
CN122201470BActive Publication Date: 2026-07-17NORTHEASTERN UNIV CHINA
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- NORTHEASTERN UNIV CHINA
- Filing Date
- 2026-05-13
- Publication Date
- 2026-07-17
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Figure CN122201470B_ABST
Abstract
本发明属于分子动力学模拟与冶金熔渣设计技术领域，公开一种基于分子动力学的熔渣吸收夹杂物能力评价方法。建立熔渣初始结构模型和夹杂物基底初始结构模型；分别对熔渣初始结构模型与夹杂物基底初始结构模型分别预弛豫处理，模型合并；将润湿模拟运行结束后得到的文件采用基于二维数密度分布的局部切线拟合法进行后处理，得到平衡状态下的平均接触角；预弛豫后的熔渣初始结构模型置于孤立真空体系继续模拟，计算得到表征界面结合强度的黏附功；自扩散系数求得有效扩散系数；黏附功与有效扩散系数代入界面传质驱动功率模型，计算综合吸收评价指数。本发明结合热力学界面润湿现象与动力学组元扩散机制，提升复杂熔渣体系接触角计算的稳健性与精度。
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