Dynamic dissection of a sustainable cement alternative: A multiscale exploration of alkali-activated slag dissolution mechanisms

IF 14 1区工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY

Cement and Concrete Research Pub Date : 2026-02-01 Epub Date: 2025-10-31 DOI:10.1016/j.cemconres.2025.108074

Jiazhi Huang , Baomin Wang

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引用次数: 0

Abstract

The cement industry, contributing 8 % of global CO₂ emissions primarily through Ordinary Portland Cement (OPC) production (∼0.8–1.0 t CO₂/t), urgently requires low-carbon alternatives. This study elucidates atomic-scale dissolution mechanisms in alkali-activated ground granulated blast furnace slag (AAS) via integrated experimental-computational analysis. First-principles simulations of 412-atom GGBS models reveal Ca²⁺/Mg²⁺ leaching initiates through non-bridging oxygen bond cleavage (ICOHP = -0.18–0.58 eV), while Al³⁺/Si⁴⁺ release follows oligomer-mediated pathways. Quantum mechanics/molecular mechanics (QM/MM) calculations quantify bond-breaking energy barriers (Al-O-Al: 5.26 < Si-O-Al: 15.51 < Si-O-Si: 38.93 kcal/mol), governed by frontier orbital energy gaps (ΔE = 1.53–2.03 eV). Reactive molecular dynamics (MD) simulations identify three dissolution stages: Na⁺-assisted ion leaching (0–1 ns, D = 3.40 × 10⁻⁷ m²/s), Al-O/Si-O network depolymerization (1–7 ns), and Ca-mediated calcium aluminosilicate hydrate (C-A-S-H) nucleation (7–30 ns). By modulating electronic structures to target these mechanisms, we achieve a 63 % carbon reduction compared to OPC. These findings establish design principles for next-generation GGBS-based cementitious materials, enabling scalable, low-carbon construction solutions with performance parity to conventional cement.

Synopsis

By transforming waste materials into valuable resources and reducing carbon emissions, we are paving the way for a more sustainable future.

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可持续水泥替代品的动态解剖：碱活化矿渣溶解机制的多尺度探索

水泥行业的二氧化碳排放量占全球的8%，主要是通过普通波特兰水泥（OPC）的生产（约0.8-1.0吨二氧化碳/吨），因此迫切需要低碳替代品。本研究通过实验与计算相结合的方法，阐明了碱活化磨粒高炉渣（AAS）的原子尺度溶解机理。412原子GGBS模型的第一原理模拟表明，Ca2+/Mg2+浸出是通过非桥接氧键裂解开始的（ICOHP = -0.18-0.58 eV），而Al3+/Si4+释放遵循寡聚物介导的途径。量子力学/分子力学（QM/MM）计算量化了由前沿轨道能隙（ΔE = 1.53-2.03 eV）控制的键断能垒（Al-O-Al: 5.26 < Si-O-Al: 15.51 < Si-O-Si: 38.93 kcal/mol）。反应分子动力学（MD）模拟确定了三个溶解阶段：Na+辅助离子浸出（0-1 ns, D = 3.40 × 10 - 7 m2/s）， Al-O/Si-O网络解聚（1-7 ns）和ca介导的水合铝硅酸钙（C-A-S-H）成核（7 - 30 ns）。通过调制电子结构来针对这些机制，与OPC相比，我们实现了63%的碳减排。这些发现为下一代基于ggbs的胶凝材料建立了设计原则，实现了可扩展的低碳施工解决方案，其性能与传统水泥相当。通过将废物转化为宝贵的资源和减少碳排放，我们正在为更可持续的未来铺平道路。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Cement and Concrete Research 工程技术-材料科学：综合

CiteScore

20.90

自引率

12.30%

发文量

318

审稿时长

53 days

期刊介绍： Cement and Concrete Research is dedicated to publishing top-notch research on the materials science and engineering of cement, cement composites, mortars, concrete, and related materials incorporating cement or other mineral binders. The journal prioritizes reporting significant findings in research on the properties and performance of cementitious materials. It also covers novel experimental techniques, the latest analytical and modeling methods, examination and diagnosis of actual cement and concrete structures, and the exploration of potential improvements in materials.