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Microscopic mechanism of inert-gas displacement of oxygen in coal based on molecular dynamics
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DOI：10.1016/j.ces.2026.124442.png)
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Abstract
En 中文
• A coal macromolecular model was constructed using FTIR and 13C NMR data. • Competitive adsorption behaviors of O2, N2 and CO2 in coal pores were revealed. • Diffusion characteristics of gases in coal were analyzed by molecular dynamics. • Inert gases reduce oxygen adsorption through competitive adsorption mechanisms. • The microscopic mechanism of inert gas inhibition of coal oxidation was clarified.
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4.3
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