Alkali-activated materials (AAMs) are a class of potentially eco-friendly construction materials that can contribute to reduce the environmental impact of the construction sector by offering an alternative to Portland cement (PC). With the rapid development of both computational capabilities and theoretical insights into alkali-activation reaction processes, there has been a surge in research activities worldwide, leading to a growing demand for computational methods that can describe different characteristics of AAMs. This review summarizes the collective efforts made in the past two decades on this topic, and highlights the most relevant results and advances in the aspects of atomistic simulation, thermodynamic modeling, microstructure/−based simulation, and multi-scale modeling. The gaps and challenges in current numerical research on AAMs are pointed out and discussed in comparison with PC-based materials. This review aims to provide a critical overview of the state-of-the-art in modeling and simulating AAMs, while also outlining potential avenues for future development.

中文翻译：

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碱活化材料 （AAM） 的建模和仿真：批判性综述


碱活化材料 （AAM） 是一类潜在的环保建筑材料，可以通过提供波特兰水泥 （PC） 的替代品来减少建筑行业对环境的影响。随着计算能力和碱活化反应过程理论见解的快速发展，全球研究活动激增，导致对能够描述 AAM 不同特性的计算方法的需求不断增长。本文总结了过去二十年中在该主题上所做的集体努力，并重点介绍了原子模拟、热力学建模、基于微观结构/−的模拟和多尺度建模方面最相关的结果和进展。指出并讨论了当前 AAM 数值研究中与 PC 基材料的差距和挑战。本综述旨在对建模和仿真 AAM 的最新技术进行批判性概述，同时概述未来发展的潜在途径。