揭示了普通波特兰水泥块相中的离子的固体溶液倾向:基于实验和DFT计算的研究
Jianping Zhu1, Haole Wang1, Zuolin Wang1
1School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China.
The Science of the total environment
|February 14, 2024
概括
研究了普通波特兰水泥 (OPC) 石中的 (W) 替代. 主要取代C4AF中的Fe和C3S/C2S中的Si,为利用含W的固体废物提供了洞察力.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 固态化学 固态化学
背景情况:
- 水泥炉提供有效的固体废物利用.
- 了解普通波特兰水泥 (OPC) 块中的 (W) 行为对于废物价值化至关重要.
研究的目的:
- 用密度函数理论 (DFT) 预测OPC水泥中的 (W) 替代趋势.
- 调查OPC合剂阶段中W离子的兴奋剂偏好.
主要方法:
- 密度函数理论 (DFT) 模拟.密度函数理论 (DFT) 模拟.
- 实验设计. 实验设计.
- 进行X射线衍射 (XRD) 测试.
- 分析元素分布的频谱.
主要成果:
- WO3主要替代C4AF中的Fe,其次是C3S和C2S中的Si;在C3A中发生的替代是微不足道的.
- 在C4AF中W替代Fe显示较低的形成能量,表明偏好.
- WO 键比 FeO 键弱,限制了 W 在 C4AF 中的可溶性.
结论:
- DFT和实验分析揭示了OPC克林克中的W兴奋剂偏好.
- 发现指南提高了OPC料中的W溶性,用于W载体固体废物利用.
- 这项研究为用含W的废物合成OPC基提供了基础.
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