Thermodynamic modeling of alkali-activated fly ash paste

IF 10.9 1区工程技术 Q1 CONSTRUCTION & BUILDING TECHNOLOGY

Cement and Concrete Research Pub Date : 2024-10-22 DOI:10.1016/j.cemconres.2024.107699

Yun Chen , Bin Ma , Jiayi Chen , Zhenming Li , Xuhui Liang , Luiz Miranda de Lima , Chen Liu , Suhong Yin , Qijun Yu , Barbara Lothenbach , Guang Ye

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Abstract

Previously, the lack of a thermodynamic database for N-(C-)A-S-H gel limited the application of thermodynamic modeling to alkali-activated fly ash (AAFA). This study pioneers thermodynamic modeling of AAFA using a recently developed thermodynamic dataset for N-(C-)A-S-H gel. The reaction products, pore solutions and reaction kinetics of AAFA pastes were experimentally determined. Based on the reaction kinetics, the composition of the solid phases and the pore solution of AAFA were modeled over time. The results showed that the simulated compositions of the solid reaction products and pore solution match closely with the experimental results, especially for the sodium hydroxide-activated system. Moreover, modeling results point out the potential presence of minor reaction products (e.g., C-(N-)A-S-H gel, microcrystalline ferrihydrite, Mg-containing phases) undetectable by experimental techniques. The study also demonstrated that thermodynamic modeling accurately captured the amount of bound water in reaction products, highlighting its robustness in both qualitative and quantitative analysis.

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碱激活粉煤灰糊的热力学模型

以前，由于缺乏 N-(C-)A-S-H凝胶的热力学数据库，限制了碱激活粉煤灰（AAFA）热力学模型的应用。本研究利用最新开发的 N-(C-)A-S-H凝胶热力学数据集，率先对 AAFA 进行了热力学建模。实验测定了 AAFA 浆料的反应产物、孔溶液和反应动力学。根据反应动力学，建立了 AAFA 固相和孔溶液随时间变化的组成模型。结果表明，模拟的固体反应产物和孔溶液成分与实验结果非常吻合，尤其是氢氧化钠活化体系。此外，建模结果还指出了实验技术无法检测到的次要反应产物（如 C-(N-)A-S-H 凝胶、微晶铁水物、含镁相）的潜在存在。研究还表明，热力学建模能准确捕捉反应产物中的结合水量，突出了其在定性和定量分析中的稳健性。

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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.