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对活性化酸矿物质初始阶段诱导的分子动力学模拟

Feng Guo¹, Jizhou Chen², Qingyin Tang³

¹Beijing Jingtou Transportation Development Co., Ltd. Beijing 102629 China.

|April 30, 2024

概括

地质聚合物形成涉及两个阶段:矿物分解和聚合. 氧化在低和高系统中起着不同的作用,影响网络形成和凝速度.

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:

地质聚合物为波特兰水泥提供可持续的替代品,解决碳排放问题.
甲基和渣是地质聚合物生产中的关键来源.
地质聚合物中的微观反应机制在很大程度上仍未被探索.

研究的目的:

用分子动力学模拟来研究地质聚合物的微尺度反应行为.
阐明地质聚合过程中的诱导过程和结构演变.
为了比较低和高系统中的活性化机制.

主要方法:

用分子动力学模拟来建模地质聚合物反应.
该研究的重点是地质聚合物形成的初始阶段.
模拟分析了结构变化和反应途径.

主要成果:

性活性发生在两个不同的阶段:矿物质解构和寡合物聚合.
氧化的作用各不相同:在低系统中,Na+替代Ca2+,有助于框架形成.
与低系统相比,高系统显示出加速的凝阶段形成.

结论:

这项研究阐明了活性下地质聚合物形成的微观机制.
了解这些机制对于优化地质聚合物性能和应用至关重要.
这些发现为根据含量量量化地质聚合物特性提供了洞察力.

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