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模拟分子动力学和粘度分析红色泥-钢铁渣玻璃-陶

Wenjie Tan¹, Tao Sun¹, Fukun Ma¹

¹School of Material Science and Engineering, Shandong Jianzhu University, Jinan 250022, China.

Materials (Basel, Switzerland)

|November 25, 2023

概括

将钢渣添加到红泥玻璃陶中可以减少污染并促进经济. 分子动力学模拟揭示了钢如何影响微观结构,影响粘合和四面体结构,从而影响系统粘度.

科学领域:

材料科学材料科学材料科学
地质化学地质化学
计算化学计算化学

背景情况:

工业废物渣,红泥和钢铁渣,带来了环境挑战.
从废物中开发增值产品对于可持续性至关重要.
玻璃陶中的高温融化难以用传统方法研究.

研究的目的:

为了研究钢渣含量对红泥玻璃陶微观结构的影响.
了解吸收钢渣所引起的微观结构变化.
为了将微观结构的变化与玻璃陶的热物理性质相关联.

主要方法:

利用分子动力学 (MD) 模拟来建模红泥玻璃陶.
在模拟模型中改变了钢含量.
分析了原子结合,协调数和结构单位 (四面体) 的变化.
计算平均平方位移以推断系统动态和粘度.

主要成果:

钢含量的增加削弱了Si-O,Al-O和Fe-O的结合.
Si-O-Si桥梁的比例增加,而Al-O-Al,Al-O-Fe和Fe-O-Fe桥梁的比例减少.
[SiO4]四面体的数量增加,而[FeO4]和[AlO4]四面体的数量减少.
Si4+和O2的平均平方位移显示出非单调的趋势,影响粘度.

结论:

分子动力学模拟提供了对红色泥钢渣玻璃陶的微观结构的洞察.
钢含量显著改变了玻璃陶矩阵内的粘合特性和结构单元.
观察到的微观结构变化解释了复杂的粘度行为,为实验开发提供了指导.

关键词:

结合角度的结合角度玻璃陶玻璃陶的使用方法分子动力学分子动力学红色的泥,红色的泥.粘度粘度粘度粘度粘度

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Viscosity of Fluid

Viscosity of Fluid

Viscosity measures the resistance a fluid offers to flow and deformation. It results from internal friction between layers of fluid moving relative to one another. Dynamic viscosity, denoted by the Greek letter mu (μ), quantifies the force needed to move one fluid layer over another. For Newtonian fluids like water and air, the relationship between the shearing stress and the rate of shearing strain is linear, meaning their viscosity remains constant regardless of the applied stress.