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Volume 105
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Molecular-scale adsorption mechanisms and mechanical stability of sepiolite for Li+, Na+ and K+ storage: Insights from molecular dynamics simulations
Hongqing Wei a *, Lijun Hu b, Zuozhang Wang a b, Yanhuai Ding b *, Ana C.S. Alcântara c
a School of Civil Architectural Engineering, Shaoyang University, Shaoyang, 422000, China
b School of Mechanical Engineering and Mechanics, Xiangtan University, Xiangtan, 411105, China
c Department of Chemistry, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil
10.1016/j.partic.2025.07.010
Volume 105, October 2025, Pages 15-21
Received 5 May 2025, Revised 9 June 2025, Accepted 10 July 2025, Available online 17 July 2025, Version of Record 30 July 2025.
E-mail: wei_hq@163.com; yhding@xtu.edu.cn
Highlights

• Mechanical properties of sepiolite are calculated by molecular dynamics simulation.

• Number of zeolitic water molecules greatly affects mechanical properties of sepiolite.

• Li+, Na+ and K+ ions show different adsorption behaviors on surface of sepiolite.

• Ionic selectivity of sepiolite is in order of Na+ > Li+ > K+.


Abstract

Sepiolite, a hydrated magnesium silicate known for its fibrous structure, is extensively utilized in water treatment for its ability to adsorb a variety of metal ions. Despite its widespread utilization, the mechanical properties of sepiolite, which are crucial for its practical applications, have been largely overlooked. To address this gap, this paper employs molecular dynamics (MD) simulation to explore the mechanical characteristics of sepiolite, including structural parameters, bulk modulus, and Young's modulus. The research findings reveal that zeolitic water molecules contribute positively to enhancing the mechanical properties of sepiolite. As the number of zeolitic water molecules rises, the Young's modulus values in the x and y directions show a clear increasing trend. However, the quantity of zeolitic water molecules does not significantly affect the Young's modulus in the z direction or the Poisson's ratio. Additionally, the paper assesses the adsorption capacity of sepiolite for Li+, Na+, and K+. The results indicate that as ion concentration rises, the absolute number of ions adsorbed onto the surface increases, yet the corresponding adsorption percentage shows a notable decline. Based on the adsorption capacity, the ion selectivity order of sepiolite is determined to be: Na+ > Li+ > K+. The MD simulations elucidate the adsorption mechanism by which alkali metal ions interact with and adhere to the sepiolite surface.

Graphical abstract
Keywords
Sepiolite; Mechanical property; Adsorption behavior; Molecular dynamics simulation
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