Dissolution of cations in C-(N,K-)A-S-H gels at the nanoscale

IF 12.7 1区材料科学 Q1 ENGINEERING, MULTIDISCIPLINARY

Composites Part B: Engineering Pub Date : 2025-02-25 DOI:10.1016/j.compositesb.2025.112337

Chen Liu , Yong Tao , Shuai Nie , Yun Chen , Zhenming Li , Chi Sun Poon , Guang Ye

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引用次数: 0

Abstract

Alkali and alkali earth metal ions are normally present in the gels of alkali-activated materials as well as blended PC-based materials. Previous studies have revealed that the leaching of these cations can trigger the change in gel structure and even the gel decomposition. However, the dissolution of cations was rarely known and the underlying mechanisms remained unclear. To address this issue, five calcium-(sodium, potassium-)aluminum-silicate hydrates (C-(N,K-)A-S-H gels) with different Ca/Si ratios (0.8–1.2) and Al/Si ratios (0.1–0.3) were synthesized to investigate the leaching behaviour of Ca, Na and K. For the first time, the dissolution free energies of Ca, Na and K in C-(N,K-)A-S-H gels were calculated using molecular dynamics simulations with the metadynamics method. Experimental results showed that Na showed the highest leaching ratio, followed by K and Ca, attributed to the lowest dissolution free energy of Na. The gel with a higher Ca/Si ratio or a lower Al/Si ratio showed higher charge positivity on the surface, resulting in reduced leaching of the three cations. Additionally, the presence of K was found to promote the dissolution of Na in gels.

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来源期刊

Composites Part B: Engineering 工程技术-材料科学：复合

CiteScore

24.40

自引率

11.50%

发文量

784

审稿时长

21 days

期刊介绍： Composites Part B: Engineering is a journal that publishes impactful research of high quality on composite materials. This research is supported by fundamental mechanics and materials science and engineering approaches. The targeted research can cover a wide range of length scales, ranging from nano to micro and meso, and even to the full product and structure level. The journal specifically focuses on engineering applications that involve high performance composites. These applications can range from low volume and high cost to high volume and low cost composite development. The main goal of the journal is to provide a platform for the prompt publication of original and high quality research. The emphasis is on design, development, modeling, validation, and manufacturing of engineering details and concepts. The journal welcomes both basic research papers and proposals for review articles. Authors are encouraged to address challenges across various application areas. These areas include, but are not limited to, aerospace, automotive, and other surface transportation. The journal also covers energy-related applications, with a focus on renewable energy. Other application areas include infrastructure, off-shore and maritime projects, health care technology, and recreational products.