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电解残留脱残留热解过程的相重建行为和机制分析

Qian Shang¹, Chenglong Jian¹, Qianlin Chen¹

¹Department of Chemical Engineering, School of Chemistry and Chemical Engineering, Guizhou University, Guiyang, Guizhou, 550025, China.

Journal of environmental management

|February 21, 2025

概括

这项研究详细介绍了解电解残留物 (DEMR) 的热分解,揭示了四个不同的反应阶段及其激活能. 分子动力学模拟澄清了矿物相互作用,这对于在建筑材料中利用DEMR至关重要.

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.
环境科学环境科学

背景情况:

电解残留物 (EMR) 是一个重要的废物流.
分解电解残留物 (DEMR) 是在去除有害成分后的EMR.
对DEMR的资源利用,特别是用于建筑材料,需要了解其热行为.

研究的目的:

研究DEMR的热反应行为和热解机制.
分析DEMR热分解的热力学和动力学方面.
用分子动力学模拟来探索DEMR内部的矿物相互作用.

主要方法:

对DEMR热分解的热力学和动力学分析.
分子动力学 (MD) 模拟用于研究矿物间相互作用.
识别不同的反应阶段,并计算激活能量.

主要成果:

DEMR热解过程被分为四个阶段,具有不同的平均激活能 (ΔG):6.85 kJ/mol (第一阶段),126.43 kJ/mol (第二阶段),255.46 kJ/mol (第三阶段) 和205.54 kJ/mol (第四阶段).
在DMR中,MD模拟表明氧化物和CaSO4之间的相互作用能量在DEMR中不同.
在Al2O3-Fe2O3,Al2O3-MgO,CaSO4-Al2O3,CaSO4-Fe2O3之间形成稳定的化合物,而与SiO2.2.发生的相互作用不太稳定.

结论:

这项研究阐明了DEMR.的多阶段热分解路径.
了解这些阶段和矿物相互作用是优化DEMR在建筑材料中的应用的关键.
这些发现为DEMR通过受控化利用资源提供了基础.

关键词:

DFT 和 MD 的计算.运动学和热力学.物理阶段重建的物理阶段重建

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