Experimental studies and molecular dynamic simulations of tailings-based geopolymers incorporated with FA and GGBFS
Pi Z. Liu W. He J. Yu X. Chen J. Imanov A. Zhang N.
1 March 2026Elsevier Ltd
Journal of Building Engineering
2026#121
Tailings rich in aluminosilicates can be reused to produce geopolymer cementitious materials via alkaline activation, which could be used as an alternative infrastructural material. However, tailings are primarily composed with crystalline minerals that cannot be fully activated individually. Therefore, other solid wastes that rich in amorphous aluminosilicates are suggested to be incorporated for coordination. In this paper, fly ash (FA) and ground granulated blast-furnace slag (GGBFS), were incorporated to generate a ternary geopolymer system. In this system, tailings were taken up 50% while the FA + GGBFS took the second half of the total weight. Macroscopic experiments, microscopic investigations, and molecular dynamics (MD) simulations were employed to comprehensively examine the influence of FA: GGBFS ratios on the physico-mechanical properties of the system. The results indicated that increasing the FA: GGBFS ratios enhanced the paste fluidity while markedly reduced the density, mechanical strengths, and ultrasonic wave velocities. The optimal performance was achieved at F1G4 specimens, with CS, BSS, and TPBS values of 35.87 MPa, 2.71 MPa, and 2.55 MPa, respectively. XRD and SEM analyses confirmed that F1G4 specimens possessed the highest degree of reaction and geopolymerization, resulting in the densest microstructure rich in C-(A)-S-H and N-A-S-H gels. The numerical results from MD simulations also indicated that F1G4 gel models possessed the best density, ultrasonic wave velocity, and elastic modulus. XRD results obtained from MD simulations further revealed a lower polymerization degree with the higher FA: GGBFS ratios. GGBFS contents could shorten the bond lengths & angles and narrow the distribution ranges, which would finally promote the interatomic interactions and improve stability of the 3-D geopolymer network.
Geopolymers , Microstructure , Molecular dynamic simulations , Physico-mechanical properties , Ultra-fine-grained tailings
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School of Civil Engineering, Shandong University, Shandong, Jinan, China
Suzhou Research Institute, Shandong University, Jiangsu, Suzhou, China
China Harbour Engineering Co. Ltd., Beijing, China
Department of Civil Engineering, L.N. Gumilyov Eurasian National University, Astana, Kazakhstan
Minmetals Luzhong Mining Co., Ltd, Shandong, Jinan, China
CCCC Tianjin Dredging Co, LTD, Tianjin, China
School of Civil Engineering
Suzhou Research Institute
China Harbour Engineering Co. Ltd.
Department of Civil Engineering
Minmetals Luzhong Mining Co.
CCCC Tianjin Dredging Co
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